CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at LSDA/cc-pVDZ

	hartrees
Energy at 0K	-310.605084
Energy at 298.15K	-310.620422
HF Energy	-310.605084
Nuclear repulsion energy	316.705375

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at LSDA/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3072	3039	18.18
2	A₁	2978	2946	47.17
3	A₁	2970	2938	7.60
4	A₁	2847	2815	94.82
5	A₁	1443	1427	4.33
6	A₁	1415	1399	6.84
7	A₁	1396	1381	0.02
8	A₁	1384	1369	0.38
9	A₁	1329	1315	1.65
10	A₁	1259	1245	4.55
11	A₁	1156	1143	4.22
12	A₁	1075	1063	10.59
13	A₁	1042	1031	15.77
14	A₁	894	884	11.48
15	A₁	421	417	0.30
16	A₁	320	316	0.13
17	A₁	97	96	0.12
18	A₂	3052	3019	0.00
19	A₂	3022	2989	0.00
20	A₂	2872	2840	0.00
21	A₂	1395	1380	0.00
22	A₂	1239	1225	0.00
23	A₂	1193	1180	0.00
24	A₂	1120	1107	0.00
25	A₂	851	841	0.00
26	A₂	744	736	0.00
27	A₂	233	230	0.00
28	A₂	141	140	0.00
29	A₂	78	77	0.00
30	B₁	3052	3019	58.16
31	B₁	3022	2989	11.00
32	B₁	2861	2829	128.35
33	B₁	1395	1380	21.04
34	B₁	1236	1222	0.45
35	B₁	1198	1185	5.67
36	B₁	1143	1131	3.08
37	B₁	861	851	4.18
38	B₁	743	735	7.94
39	B₁	233	231	0.23
40	B₁	156	154	3.66
41	B₁	56	56	0.17
42	B₂	3072	3038	12.22
43	B₂	2978	2945	4.44
44	B₂	2970	2938	24.12
45	B₂	2836	2805	19.36
46	B₂	1419	1404	16.91
47	B₂	1409	1393	0.94
48	B₂	1394	1379	2.86
49	B₂	1343	1329	17.00
50	B₂	1323	1308	35.82
51	B₂	1244	1230	2.83
52	B₂	1213	1200	233.03
53	B₂	1104	1092	3.32
54	B₂	1068	1056	0.02
55	B₂	884	874	3.05
56	B₂	511	505	6.69
57	B₂	235	233	0.47

Unscaled Zero Point Vibrational Energy (zpe) 40997.9 cm^-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 40546.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at LSDA/cc-pVDZ

A	B	C
0.44663	0.02720	0.02642

See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.416
C2	0.000	1.156	-0.363
C3	0.000	-1.156	-0.363
C4	0.000	2.363	0.531
C5	0.000	-2.363	0.531
C6	0.000	3.649	-0.259
C7	0.000	-3.649	-0.259
H8	0.897	1.174	-1.041
H9	-0.897	1.174	-1.041
H10	-0.897	-1.174	-1.041
H11	0.897	-1.174	-1.041
H12	0.889	2.305	1.197
H13	-0.889	2.305	1.197
H14	-0.889	-2.305	1.197
H15	0.889	-2.305	1.197
H16	0.000	4.540	0.400
H17	-0.894	3.721	-0.915
H18	0.894	3.721	-0.915
H19	0.000	-4.540	0.400
H20	0.894	-3.721	-0.915
H21	-0.894	-3.721	-0.915

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.3938	1.3938	2.3660	2.3660	3.7111	3.7111	2.0751	2.0751	2.0751	2.0751	2.5906	2.5906	2.5906	2.5906	4.5397	4.0524	4.0524	4.5397	4.0524	4.0524
C2	1.3938		2.3116	1.5020	3.6307	2.4955	4.8061	1.1247	1.1247	2.5869	2.5869	2.1311	2.1311	3.8983	3.8983	3.4688	2.7726	2.7726	5.7464	4.9892	4.9892
C3	1.3938	2.3116		3.6307	1.5020	4.8061	2.4955	2.5869	2.5869	1.1247	1.1247	3.8983	3.8983	2.1311	2.1311	5.7464	4.9892	4.9892	3.4688	2.7726	2.7726
C4	2.3660	1.5020	3.6307		4.7265	1.5092	6.0641	2.1655	2.1655	3.9731	3.9731	1.1122	1.1122	4.7983	4.7983	2.1804	2.1761	2.1761	6.9042	6.3178	6.3178
C5	2.3660	3.6307	1.5020	4.7265		6.0641	1.5092	3.9731	3.9731	2.1655	2.1655	4.7983	4.7983	1.1122	1.1122	6.9042	6.3178	6.3178	2.1804	2.1761	2.1761
C6	3.7111	2.4955	4.8061	1.5092	6.0641		7.2983	2.7464	2.7464	4.9676	4.9676	2.1719	2.1719	6.1934	6.1934	1.1081	1.1112	1.1112	8.2154	7.4536	7.4536
C7	3.7111	4.8061	2.4955	6.0641	1.5092	7.2983		4.9676	4.9676	2.7464	2.7464	6.1934	6.1934	2.1719	2.1719	8.2154	7.4536	7.4536	1.1081	1.1112	1.1112
H8	2.0751	1.1247	2.5869	2.1655	3.9731	2.7464	4.9676		1.7939	2.9547	2.3477	2.5071	3.0781	4.5052	4.1361	3.7697	3.1166	2.5507	5.9604	4.8970	5.2141
H9	2.0751	1.1247	2.5869	2.1655	3.9731	2.7464	4.9676	1.7939		2.3477	2.9547	3.0781	2.5071	4.1361	4.5052	3.7697	2.5507	3.1166	5.9604	5.2141	4.8970
H10	2.0751	2.5869	1.1247	3.9731	2.1655	4.9676	2.7464	2.9547	2.3477		1.7939	4.5052	4.1361	2.5071	3.0781	5.9604	4.8970	5.2141	3.7697	3.1166	2.5507
H11	2.0751	2.5869	1.1247	3.9731	2.1655	4.9676	2.7464	2.3477	2.9547	1.7939		4.1361	4.5052	3.0781	2.5071	5.9604	5.2141	4.8970	3.7697	2.5507	3.1166
H12	2.5906	2.1311	3.8983	1.1122	4.7983	2.1719	6.1934	2.5071	3.0781	4.5052	4.1361		1.7778	4.9404	4.6095	2.5337	3.1059	2.5433	6.9477	6.3856	6.6298
H13	2.5906	2.1311	3.8983	1.1122	4.7983	2.1719	6.1934	3.0781	2.5071	4.1361	4.5052	1.7778		4.6095	4.9404	2.5337	2.5433	3.1059	6.9477	6.6298	6.3856
H14	2.5906	3.8983	2.1311	4.7983	1.1122	6.1934	2.1719	4.5052	4.1361	2.5071	3.0781	4.9404	4.6095		1.7778	6.9477	6.3856	6.6298	2.5337	3.1059	2.5433
H15	2.5906	3.8983	2.1311	4.7983	1.1122	6.1934	2.1719	4.1361	4.5052	3.0781	2.5071	4.6095	4.9404	1.7778		6.9477	6.6298	6.3856	2.5337	2.5433	3.1059
H16	4.5397	3.4688	5.7464	2.1804	6.9042	1.1081	8.2154	3.7697	3.7697	5.9604	5.9604	2.5337	2.5337	6.9477	6.9477		1.7887	1.7887	9.0794	8.4129	8.4129
H17	4.0524	2.7726	4.9892	2.1761	6.3178	1.1112	7.4536	3.1166	2.5507	4.8970	5.2141	3.1059	2.5433	6.3856	6.6298	1.7887		1.7876	8.4129	7.6546	7.4430
H18	4.0524	2.7726	4.9892	2.1761	6.3178	1.1112	7.4536	2.5507	3.1166	5.2141	4.8970	2.5433	3.1059	6.6298	6.3856	1.7887	1.7876		8.4129	7.4430	7.6546
H19	4.5397	5.7464	3.4688	6.9042	2.1804	8.2154	1.1081	5.9604	5.9604	3.7697	3.7697	6.9477	6.9477	2.5337	2.5337	9.0794	8.4129	8.4129		1.7887	1.7887
H20	4.0524	4.9892	2.7726	6.3178	2.1761	7.4536	1.1112	4.8970	5.2141	3.1166	2.5507	6.3856	6.6298	3.1059	2.5433	8.4129	7.6546	7.4430	1.7887		1.7876
H21	4.0524	4.9892	2.7726	6.3178	2.1761	7.4536	1.1112	5.2141	4.8970	2.5507	3.1166	6.6298	6.3856	2.5433	3.1059	8.4129	7.4430	7.6546	1.7887	1.7876

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.524	O1	C2	H8	110.509
O1	C2	H9	110.509	O1	C3	C5	109.524
O1	C3	H10	110.509	O1	C3	H11	110.509
C2	O1	C3	112.046	C2	C4	C6	111.940
C2	C4	H12	108.291	C2	C4	H13	108.291
C3	C5	C7	111.940	C3	C5	H14	108.291
C3	C5	H15	108.291	C4	C2	H8	110.230
C4	C2	H9	110.230	C4	C6	H16	111.923
C4	C6	H17	111.382	C4	C6	H18	111.382
C5	C3	H10	110.230	C5	C3	H11	110.230
C5	C7	H19	111.923	C5	C7	H20	111.382
C5	C7	H21	111.382	C6	C4	H12	110.989
C6	C4	H13	110.989	C7	C5	H14	110.989
C7	C5	H15	110.989	H8	C2	H9	105.789
H10	C3	H11	105.789	H12	C4	H13	106.113
H14	C5	H15	106.113	H16	C6	H17	107.405
H16	C6	H18	107.405	H17	C6	H18	107.093
H19	C7	H20	107.405	H19	C7	H21	107.405
H20	C7	H21	107.093

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.224
2	C	0.026
3	C	0.026
4	C	-0.135
5	C	-0.135
6	C	-0.171
7	C	-0.171
8	H	0.032
9	H	0.032
10	H	0.032
11	H	0.032
12	H	0.064
13	H	0.064
14	H	0.064
15	H	0.064
16	H	0.067
17	H	0.066
18	H	0.066
19	H	0.067
20	H	0.066
21	H	0.066

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.691	0.691
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.436	0.000	0.000
y	0.000	-43.710	0.000
z	0.000	0.000	-47.491

Traceless
	x	y	z
x	-0.835	0.000	0.000
y	0.000	3.253	0.000
z	0.000	0.000	-2.418

Polar
3z²-r²	-4.836
x²-y²	-2.725
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.953	0.000	0.000
y	0.000	14.264	0.000
z	0.000	0.000	10.381

<r²> (average value of r²) Å²

<r²>	425.335
(<r²>)^1/2	20.624

Conformer 2 (C2)

Jump to S1C1

Energy calculated at LSDA/cc-pVDZ

	hartrees
Energy at 0K	-310.607661
Energy at 298.15K	-310.623271
HF Energy	-310.607661
Nuclear repulsion energy	328.434319

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at LSDA/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3081	3048	0.22
2	A	3062	3028	33.25
3	A	3024	2991	9.97
4	A	2977	2944	2.07
5	A	2974	2942	3.16
6	A	2896	2864	13.50
7	A	2854	2823	88.67
8	A	1433	1417	7.88
9	A	1415	1399	4.10
10	A	1389	1373	8.21
11	A	1375	1360	3.80
12	A	1372	1357	0.36
13	A	1332	1318	4.69
14	A	1290	1276	1.08
15	A	1251	1237	5.08
16	A	1203	1190	1.33
17	A	1136	1124	14.12
18	A	1105	1093	8.79
19	A	1092	1080	8.62
20	A	936	926	3.51
21	A	914	904	2.97
22	A	877	867	4.86
23	A	726	718	0.10
24	A	475	470	0.26
25	A	334	331	0.42
26	A	269	266	0.92
27	A	172	170	0.01
28	A	116	115	0.00
29	A	50	49	0.00
30	B	3081	3047	22.75
31	B	3062	3028	8.81
32	B	3024	2991	15.21
33	B	2977	2945	70.89
34	B	2974	2942	15.90
35	B	2886	2854	102.02
36	B	2844	2813	31.14
37	B	1412	1396	7.93
38	B	1405	1389	12.71
39	B	1388	1373	10.21
40	B	1375	1360	5.25
41	B	1334	1319	10.98
42	B	1319	1304	44.88
43	B	1285	1270	12.50
44	B	1242	1228	24.11
45	B	1208	1195	51.43
46	B	1197	1183	117.55
47	B	1129	1116	11.85
48	B	1091	1079	3.66
49	B	1001	990	36.28
50	B	902	892	0.60
51	B	885	875	1.99
52	B	754	746	6.95
53	B	490	484	1.05
54	B	318	315	0.88
55	B	226	224	3.68
56	B	176	174	2.40
57	B	75	75	0.88

Unscaled Zero Point Vibrational Energy (zpe) 41092.8 cm^-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 40640.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at LSDA/cc-pVDZ

A	B	C
0.17981	0.03868	0.03693

See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.101
C2	0.042	1.160	0.878
C3	-0.042	-1.160	0.878
C4	0.000	2.353	-0.038
C5	0.000	-2.353	-0.038
C6	-1.264	2.378	-0.865
C7	1.264	-2.378	-0.865
H8	-0.835	1.181	1.581
H9	0.964	1.167	1.517
H10	0.835	-1.181	1.581
H11	-0.964	-1.167	1.517
H12	0.894	2.313	-0.700
H13	0.101	3.275	0.575
H14	-0.894	-2.313	-0.700
H15	-0.101	-3.275	0.575
H16	-1.269	3.207	-1.600
H17	-1.369	1.419	-1.412
H18	-2.162	2.490	-0.219
H19	1.269	-3.207	-1.600
H20	1.369	-1.419	-1.412
H21	2.162	-2.490	-0.219

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.3972	1.3972	2.3566	2.3566	2.8605	2.8605	2.0701	2.0727	2.0701	2.0727	2.6052	3.3103	2.6052	3.3103	3.8453	2.4858	3.3132	3.8453	2.4858	3.3132
C2	1.3972		2.3221	1.5039	3.6305	2.4947	4.1288	1.1245	1.1216	2.5705	2.6145	2.1312	2.1368	3.9275	4.4476	3.4709	2.7027	2.7979	5.1689	3.6962	4.3618
C3	1.3972	2.3221		3.6305	1.5039	4.1288	2.4947	2.5705	2.6145	1.1245	1.1216	3.9275	4.4476	2.1312	2.1368	5.1689	3.6962	4.3618	3.4709	2.7027	2.7979
C4	2.3566	1.5039	3.6305		4.7052	1.5106	4.9655	2.1658	2.1798	3.9759	3.9665	1.1128	1.1116	4.7959	5.6614	2.1867	2.1533	2.1737	5.9124	4.2416	5.3066
C5	2.3566	3.6305	1.5039	4.7052		4.9655	1.5106	3.9759	3.9665	2.1658	2.1798	4.7959	5.6614	1.1128	1.1116	5.9124	4.2416	5.3066	2.1867	2.1533	2.1737
C6	2.8605	2.4947	4.1288	1.5106	4.9655		5.3854	2.7563	3.4785	4.8016	4.2810	2.1649	2.1772	4.7077	5.9475	1.1083	1.1091	1.1115	6.1758	4.6530	5.9874
C7	2.8605	4.1288	2.4947	4.9655	1.5106	5.3854		4.8016	4.2810	2.7563	3.4785	4.7077	5.9475	2.1649	2.1772	6.1758	4.6530	5.9874	1.1083	1.1091	1.1115
H8	2.0701	1.1245	2.5705	2.1658	3.9759	2.7563	4.8016		1.8000	2.8936	2.3527	3.0776	2.5043	4.1729	4.6268	3.7963	3.0503	2.5912	5.8141	4.5371	5.0700
H9	2.0727	1.1216	2.6145	2.1798	3.9665	3.4785	4.2810	1.8000		2.3527	3.0266	2.4963	2.4645	4.5244	4.6636	4.3431	3.7535	3.8122	5.3795	3.9287	4.2221
H10	2.0701	2.5705	1.1245	3.9759	2.1658	4.8016	2.7563	2.8936	2.3527		1.8000	4.1729	4.6268	3.0776	2.5043	5.8141	4.5371	5.0700	3.7963	3.0503	2.5912
H11	2.0727	2.6145	1.1216	3.9665	2.1798	4.2810	3.4785	2.3527	3.0266	1.8000		4.5244	4.6636	2.4963	2.4645	5.3795	3.9287	4.2221	4.3431	3.7535	3.8122
H12	2.6052	2.1312	3.9275	1.1128	4.7959	2.1649	4.7077	3.0776	2.4963	4.1729	4.5244		1.7827	4.9585	5.8164	2.5076	2.5354	3.0980	5.6047	3.8288	4.9907
H13	3.3103	2.1368	4.4476	1.1116	5.6614	2.1772	5.9475	2.5043	2.4645	4.6268	4.6636	1.7827		5.8164	6.5524	2.5717	3.0912	2.5231	6.9355	5.2526	6.1735
H14	2.6052	3.9275	2.1312	4.7959	1.1128	4.7077	2.1649	4.1729	4.5244	3.0776	2.4963	4.9585	5.8164		1.7827	5.6047	3.8288	4.9907	2.5076	2.5354	3.0980
H15	3.3103	4.4476	2.1368	5.6614	1.1116	5.9475	2.1772	4.6268	4.6636	2.5043	2.4645	5.8164	6.5524	1.7827		6.9355	5.2526	6.1735	2.5717	3.0912	2.5231
H16	3.8453	3.4709	5.1689	2.1867	5.9124	1.1083	6.1758	3.7963	4.3431	5.8141	5.3795	2.5076	2.5717	5.6047	6.9355		1.8001	1.7935	6.8972	5.3286	6.7922
H17	2.4858	2.7027	3.6962	2.1533	4.2416	1.1091	4.6530	3.0503	3.7535	4.5371	3.9287	2.5354	3.0912	3.8288	5.2526	1.8001		1.7886	5.3286	3.9443	5.4016
H18	3.3132	2.7979	4.3618	2.1737	5.3066	1.1115	5.9874	2.5912	3.8122	5.0700	4.2221	3.0980	2.5231	4.9907	6.1735	1.7935	1.7886		6.7922	5.4016	6.5954
H19	3.8453	5.1689	3.4709	5.9124	2.1867	6.1758	1.1083	5.8141	5.3795	3.7963	4.3431	5.6047	6.9355	2.5076	2.5717	6.8972	5.3286	6.7922		1.8001	1.7935
H20	2.4858	3.6962	2.7027	4.2416	2.1533	4.6530	1.1091	4.5371	3.9287	3.0503	3.7535	3.8288	5.2526	2.5354	3.0912	5.3286	3.9443	5.4016	1.8001		1.7886
H21	3.3132	4.3618	2.7979	5.3066	2.1737	5.9874	1.1115	5.0700	4.2221	2.5912	3.8122	4.9907	6.1735	3.0980	2.5231	6.7922	5.4016	6.5954	1.7935	1.7886

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.593	O1	C2	H8	109.882
O1	C2	H9	110.274	O1	C3	C5	108.593
O1	C3	H10	109.882	O1	C3	H11	110.274
C2	O1	C3	112.403	C2	C4	C6	111.699
C2	C4	H12	108.139	C2	C4	H13	108.633
C3	C5	C7	111.699	C3	C5	H14	108.139
C3	C5	H15	108.633	C4	C2	H8	110.138
C4	C2	H9	111.418	C4	C6	H16	112.315
C4	C6	H17	109.614	C4	C6	H18	111.078
C5	C3	H10	110.138	C5	C3	H11	111.418
C5	C7	H19	112.315	C5	C7	H20	109.614
C5	C7	H21	111.078	C6	C4	H12	110.298
C6	C4	H13	111.350	C7	C5	H14	110.298
C7	C5	H15	111.350	H8	C2	H9	106.526
H10	C3	H11	106.526	H12	C4	H13	106.531
H14	C5	H15	106.531	H16	C6	H17	108.549
H16	C6	H18	107.803	H17	C6	H18	107.318
H19	C7	H20	108.549	H19	C7	H21	107.803
H20	C7	H21	107.318

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.223
2	C	0.020
3	C	0.020
4	C	-0.134
5	C	-0.134
6	C	-0.158
7	C	-0.158
8	H	0.032
9	H	0.040
10	H	0.032
11	H	0.040
12	H	0.065
13	H	0.054
14	H	0.065
15	H	0.054
16	H	0.061
17	H	0.073
18	H	0.059
19	H	0.061
20	H	0.073
21	H	0.059

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.799	0.799
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.230	0.355	0.000
y	0.355	-44.304	0.000
z	0.000	0.000	-46.348

Traceless
	x	y	z
x	-1.904	0.355	0.000
y	0.355	2.485	0.000
z	0.000	0.000	-0.582

Polar
3z²-r²	-1.163
x²-y²	-2.926
xy	0.355
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.662	-0.566	0.000
y	-0.566	12.868	0.000
z	0.000	0.000	10.764

<r²> (average value of r²) Å²

<r²>	332.918
(<r²>)^1/2	18.246

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: LSDA/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: LSDA/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)