CCCBDB calculation results Page

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

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-308.361300
Energy at 298.15K	-308.376399
HF Energy	-308.361300
Nuclear repulsion energy	309.325781

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 B3PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3506	3103	2.14
2	A₁	3369	2982	4.71
3	A₁	3333	2950	1.37
4	A₁	3251	2877	21.81
5	A₁	1702	1506	4.14
6	A₁	1694	1499	0.71
7	A₁	1671	1479	0.34
8	A₁	1581	1399	0.84
9	A₁	1560	1380	0.22
10	A₁	1451	1284	3.19
11	A₁	1260	1115	0.13
12	A₁	1152	1020	0.16
13	A₁	1084	959	3.89
14	A₁	1009	893	3.88
15	A₁	466	413	0.01
16	A₁	322	285	0.00
17	A₁	108	95	0.21
18	A₂	3506	3103	0.00
19	A₂	3476	3076	0.00
20	A₂	3351	2966	0.00
21	A₂	1691	1496	0.00
22	A₂	1416	1253	0.00
23	A₂	1358	1202	0.00
24	A₂	1230	1088	0.00
25	A₂	969	857	0.00
26	A₂	812	718	0.00
27	A₂	231	205	0.00
28	A₂	137	122	0.00
29	A₂	78	69	0.00
30	B₁	3506	3103	5.46
31	B₁	3476	3076	2.10
32	B₁	3346	2961	33.03
33	B₁	1691	1496	8.61
34	B₁	1415	1252	0.17
35	B₁	1355	1200	2.15
36	B₁	1244	1101	4.43
37	B₁	981	868	3.45
38	B₁	815	721	8.61
39	B₁	229	203	0.07
40	B₁	147	130	4.19
41	B₁	56	50	0.05
42	B₂	3506	3103	0.54
43	B₂	3369	2982	0.37
44	B₂	3333	2950	3.47
45	B₂	3249	2875	10.36
46	B₂	1700	1504	2.74
47	B₂	1687	1493	2.37
48	B₂	1668	1476	3.23
49	B₂	1581	1399	0.00
50	B₂	1528	1352	15.16
51	B₂	1415	1252	57.31
52	B₂	1232	1090	31.82
53	B₂	1199	1061	4.93
54	B₂	1143	1012	0.05
55	B₂	976	864	4.30
56	B₂	507	449	1.63
57	B₂	256	227	0.59

Unscaled Zero Point Vibrational Energy (zpe) 46689.5 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 41320.2 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 B3PW91/STO-3G

A	B	C
0.42548	0.02577	0.02499

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.499
C2	0.000	1.179	-0.372
C3	0.000	-1.179	-0.372
C4	0.000	2.442	0.535
C5	0.000	-2.442	0.535
C6	0.000	3.749	-0.295
C7	0.000	-3.749	-0.295
H8	0.896	1.193	-1.035
H9	-0.896	1.193	-1.035
H10	-0.896	-1.193	-1.035
H11	0.896	-1.193	-1.035
H12	0.889	2.413	1.187
H13	-0.889	2.413	1.187
H14	-0.889	-2.413	1.187
H15	0.889	-2.413	1.187
H16	0.000	4.625	0.369
H17	-0.891	3.804	-0.937
H18	0.891	3.804	-0.937
H19	0.000	-4.625	0.369
H20	0.891	-3.804	-0.937
H21	-0.891	-3.804	-0.937

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		1.4658	1.4658	2.4424	2.4424	3.8323	3.8323	2.1396	2.1396	2.1396	2.1396	2.6616	2.6616	2.6616	2.6616	4.6272	4.1622	4.1622	4.6272	4.1622	4.1622
C2	1.4658		2.3580	1.5549	3.7329	2.5713	4.9287	1.1144	1.1144	2.6205	2.6205	2.1774	2.1774	4.0150	4.0150	3.5252	2.8288	2.8288	5.8515	5.0932	5.0932
C3	1.4658	2.3580		3.7329	1.5549	4.9287	2.5713	2.6205	2.6205	1.1144	1.1144	4.0150	4.0150	2.1774	2.1774	5.8515	5.0932	5.0932	3.5252	2.8288	2.8288
C4	2.4424	1.5549	3.7329		4.8844	1.5480	6.2466	2.1970	2.1970	4.0594	4.0594	1.1025	1.1025	4.9785	4.9785	2.1895	2.1940	2.1940	7.0695	6.4785	6.4785
C5	2.4424	3.7329	1.5549	4.8844		6.2466	1.5480	4.0594	4.0594	2.1970	2.1970	4.9785	4.9785	1.1025	1.1025	7.0695	6.4785	6.4785	2.1895	2.1940	2.1940
C6	3.8323	2.5713	4.9287	1.5480	6.2466		7.4983	2.8080	2.8080	5.0766	5.0766	2.1841	2.1841	6.3995	6.3995	1.0994	1.0996	1.0996	8.4008	7.6323	7.6323
C7	3.8323	4.9287	2.5713	6.2466	1.5480	7.4983		5.0766	5.0766	2.8080	2.8080	6.3995	6.3995	2.1841	2.1841	8.4008	7.6323	7.6323	1.0994	1.0996	1.0996
H8	2.1396	1.1144	2.6205	2.1970	4.0594	2.8080	5.0766		1.7915	2.9833	2.3855	2.5345	3.0996	4.5955	4.2350	3.8153	3.1653	2.6128	6.0518	4.9974	5.3072
H9	2.1396	1.1144	2.6205	2.1970	4.0594	2.8080	5.0766	1.7915		2.3855	2.9833	3.0996	2.5345	4.2350	4.5955	3.8153	2.6128	3.1653	6.0518	5.3072	4.9974
H10	2.1396	2.6205	1.1144	4.0594	2.1970	5.0766	2.8080	2.9833	2.3855		1.7915	4.5955	4.2350	2.5345	3.0996	6.0518	4.9974	5.3072	3.8153	3.1653	2.6128
H11	2.1396	2.6205	1.1144	4.0594	2.1970	5.0766	2.8080	2.3855	2.9833	1.7915		4.2350	4.5955	3.0996	2.5345	6.0518	5.3072	4.9974	3.8153	2.6128	3.1653
H12	2.6616	2.1774	4.0150	1.1025	4.9785	2.1841	6.3995	2.5345	3.0996	4.5955	4.2350		1.7771	5.1424	4.8256	2.5206	3.1002	2.5386	7.1410	6.5692	6.8060
H13	2.6616	2.1774	4.0150	1.1025	4.9785	2.1841	6.3995	3.0996	2.5345	4.2350	4.5955	1.7771		4.8256	5.1424	2.5206	2.5386	3.1002	7.1410	6.8060	6.5692
H14	2.6616	4.0150	2.1774	4.9785	1.1025	6.3995	2.1841	4.5955	4.2350	2.5345	3.0996	5.1424	4.8256		1.7771	7.1410	6.5692	6.8060	2.5206	3.1002	2.5386
H15	2.6616	4.0150	2.1774	4.9785	1.1025	6.3995	2.1841	4.2350	4.5955	3.0996	2.5345	4.8256	5.1424	1.7771		7.1410	6.8060	6.5692	2.5206	2.5386	3.1002
H16	4.6272	3.5252	5.8515	2.1895	7.0695	1.0994	8.4008	3.8153	3.8153	6.0518	6.0518	2.5206	2.5206	7.1410	7.1410		1.7818	1.7818	9.2508	8.5761	8.5761
H17	4.1622	2.8288	5.0932	2.1940	6.4785	1.0996	7.6323	3.1653	2.6128	4.9974	5.3072	3.1002	2.5386	6.5692	6.8060	1.7818		1.7819	8.5761	7.8133	7.6074
H18	4.1622	2.8288	5.0932	2.1940	6.4785	1.0996	7.6323	2.6128	3.1653	5.3072	4.9974	2.5386	3.1002	6.8060	6.5692	1.7818	1.7819		8.5761	7.6074	7.8133
H19	4.6272	5.8515	3.5252	7.0695	2.1895	8.4008	1.0994	6.0518	6.0518	3.8153	3.8153	7.1410	7.1410	2.5206	2.5206	9.2508	8.5761	8.5761		1.7818	1.7818
H20	4.1622	5.0932	2.8288	6.4785	2.1940	7.6323	1.0996	4.9974	5.3072	3.1653	2.6128	6.5692	6.8060	3.1002	2.5386	8.5761	7.8133	7.6074	1.7818		1.7819
H21	4.1622	5.0932	2.8288	6.4785	2.1940	7.6323	1.0996	5.3072	4.9974	2.6128	3.1653	6.8060	6.5692	2.5386	3.1002	8.5761	7.6074	7.8133	1.7818	1.7819

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	107.877	O1	C2	H8	111.308
O1	C2	H9	111.308	O1	C3	C5	107.877
O1	C3	H10	111.308	O1	C3	H11	111.308
C2	O1	C3	107.093	C2	C4	C6	111.927
C2	C4	H12	108.856	C2	C4	H13	108.856
C3	C5	C7	111.927	C3	C5	H14	108.856
C3	C5	H15	108.856	C4	C2	H8	109.682
C4	C2	H9	109.682	C4	C6	H16	110.443
C4	C6	H17	110.784	C4	C6	H18	110.784
C5	C3	H10	109.682	C5	C3	H11	109.682
C5	C7	H19	110.443	C5	C7	H20	110.784
C5	C7	H21	110.784	C6	C4	H12	109.840
C6	C4	H13	109.840	C7	C5	H14	109.840
C7	C5	H15	109.840	H8	C2	H9	106.980
H10	C3	H11	106.980	H12	C4	H13	107.407
H14	C5	H15	107.407	H16	C6	H17	108.248
H16	C6	H18	108.248	H17	C6	H18	108.240
H19	C7	H20	108.248	H19	C7	H21	108.248
H20	C7	H21	108.240

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.195
2	C	-0.050
3	C	-0.050
4	C	-0.141
5	C	-0.141
6	C	-0.230
7	C	-0.230
8	H	0.064
9	H	0.064
10	H	0.064
11	H	0.064
12	H	0.080
13	H	0.080
14	H	0.080
15	H	0.080
16	H	0.079
17	H	0.076
18	H	0.076
19	H	0.079
20	H	0.076
21	H	0.076

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	-1.008	1.008
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.518	0.000	0.000
y	0.000	-40.745	0.000
z	0.000	0.000	-43.322

Traceless
	x	y	z
x	-0.484	0.000	0.000
y	0.000	2.175	0.000
z	0.000	0.000	-1.691

Polar
3z²-r²	-3.382
x²-y²	-1.773
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	4.611	0.000	0.000
y	0.000	7.172	0.000
z	0.000	0.000	4.780

<r²> (average value of r²) Å²

<r²>	444.286
(<r²>)^1/2	21.078

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-308.361091
Energy at 298.15K	-308.376317
HF Energy	-308.361091
Nuclear repulsion energy	319.271276

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 B3PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3512	3108	0.47
2	A	3505	3102	2.09
3	A	3471	3072	1.27
4	A	3365	2978	0.23
5	A	3348	2963	0.03
6	A	3334	2951	0.73
7	A	3250	2876	22.88
8	A	1698	1503	0.58
9	A	1691	1497	2.47
10	A	1686	1492	3.47
11	A	1661	1470	0.00
12	A	1579	1397	1.27
13	A	1544	1366	0.57
14	A	1506	1333	3.39
15	A	1412	1249	1.13
16	A	1343	1188	0.03
17	A	1263	1117	2.67
18	A	1212	1073	1.97
19	A	1169	1035	1.58
20	A	1033	915	0.27
21	A	998	883	4.46
22	A	975	863	0.21
23	A	813	720	2.07
24	A	503	445	0.06
25	A	339	300	0.17
26	A	256	227	0.27
27	A	165	146	0.09
28	A	107	95	0.03
29	A	48	43	0.00
30	B	3512	3108	1.79
31	B	3505	3102	2.19
32	B	3471	3072	1.35
33	B	3365	2978	10.83
34	B	3343	2959	26.36
35	B	3334	2951	5.12
36	B	3247	2874	10.64
37	B	1698	1502	4.74
38	B	1687	1493	1.34
39	B	1678	1485	10.13
40	B	1661	1470	1.38
41	B	1578	1396	2.95
42	B	1514	1339	1.13
43	B	1476	1306	76.10
44	B	1401	1240	1.00
45	B	1335	1182	5.91
46	B	1247	1103	11.98
47	B	1234	1092	4.26
48	B	1187	1050	15.87
49	B	1106	979	15.81
50	B	1007	891	1.49
51	B	948	839	1.26
52	B	845	748	6.66
53	B	498	441	0.65
54	B	319	282	0.80
55	B	203	180	0.68
56	B	147	130	4.20
57	B	75	66	0.79

Unscaled Zero Point Vibrational Energy (zpe) 46703.3 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 41332.4 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 B3PW91/STO-3G

A	B	C
0.18076	0.03521	0.03363

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.021
C2	0.002	1.178	0.891
C3	-0.002	-1.178	0.891
C4	0.000	2.447	-0.010
C5	0.000	-2.447	-0.010
C6	-1.283	2.561	-0.868
C7	1.283	-2.561	-0.868
H8	-0.890	1.190	1.558
H9	0.902	1.191	1.549
H10	0.890	-1.190	1.558
H11	-0.902	-1.191	1.549
H12	0.885	2.415	-0.667
H13	0.100	3.333	0.639
H14	-0.885	-2.415	-0.667
H15	-0.100	-3.333	0.639
H16	-1.236	3.447	-1.517
H17	-1.397	1.670	-1.501
H18	-2.173	2.647	-0.228
H19	1.236	-3.447	-1.517
H20	1.397	-1.670	-1.501
H21	2.173	-2.647	-0.228

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		1.4651	1.4651	2.4467	2.4467	2.9989	2.9989	2.1383	2.1372	2.1383	2.1372	2.6622	3.3915	2.6622	3.3915	3.9717	2.6562	3.4336	3.9717	2.6562	3.4336
C2	1.4651		2.3570	1.5554	3.7352	2.5798	4.3263	1.1145	1.1147	2.6156	2.6203	2.1760	2.1716	4.0158	4.5199	3.5323	2.8143	2.8529	5.3588	3.9724	4.5385
C3	1.4651	2.3570		3.7352	1.5554	4.3263	2.5798	2.6156	2.6203	1.1145	1.1147	4.0158	4.5199	2.1760	2.1716	5.3588	3.9724	4.5385	3.5323	2.8143	2.8529
C4	2.4467	1.5554	3.7352		4.8931	1.5474	5.2401	2.1980	2.1949	4.0586	4.0589	1.1026	1.1029	4.9848	5.8169	2.1908	2.1859	2.1928	6.2078	4.5958	5.5421
C5	2.4467	3.7352	1.5554	4.8931		5.2401	1.5474	4.0586	4.0589	2.1980	2.1949	4.9848	5.8169	1.1026	1.1029	6.2078	4.5958	5.5421	2.1908	2.1859	2.1928
C6	2.9989	2.5798	4.3263	1.5474	5.2401		5.7287	2.8143	3.5339	4.9673	4.4791	2.1813	2.1855	4.9960	6.1977	1.0995	1.0991	1.0995	6.5472	5.0482	6.2829
C7	2.9989	4.3263	2.5798	5.2401	1.5474	5.7287		4.9673	4.4791	2.8143	3.5339	4.9960	6.1977	2.1813	2.1855	6.5472	5.0482	6.2829	1.0995	1.0991	1.0995
H8	2.1383	1.1145	2.6156	2.1980	4.0586	2.8143	4.9673		1.7927	2.9717	2.3808	3.0991	2.5341	4.2361	4.6825	3.8305	3.1377	2.6380	5.9562	4.7715	5.2243
H9	2.1372	1.1147	2.6203	2.1949	4.0589	3.5339	4.4791	1.7927		2.3808	2.9887	2.5312	2.4616	4.5941	4.7225	4.3653	3.8489	3.8381	5.5698	4.2106	4.4161
H10	2.1383	2.6156	1.1145	4.0586	2.1980	4.9673	2.8143	2.9717	2.3808		1.7927	4.2361	4.6825	3.0991	2.5341	5.9562	4.7715	5.2243	3.8305	3.1377	2.6380
H11	2.1372	2.6203	1.1147	4.0589	2.1949	4.4791	3.5339	2.3808	2.9887	1.7927		4.5941	4.7225	2.5312	2.4616	5.5698	4.2106	4.4161	4.3653	3.8489	3.8381
H12	2.6622	2.1760	4.0158	1.1026	4.9848	2.1813	4.9960	3.0991	2.5312	4.2361	4.5941		1.7788	5.1436	5.9762	2.5065	2.5406	3.0973	5.9339	4.2005	5.2419
H13	3.3915	2.1716	4.5199	1.1029	5.8169	2.1855	6.1977	2.5341	2.4616	4.6825	4.7225	1.7788		5.9762	6.6694	2.5382	3.0958	2.5271	7.2050	5.5940	6.3884
H14	2.6622	4.0158	2.1760	4.9848	1.1026	4.9960	2.1813	4.2361	4.5941	3.0991	2.5312	5.1436	5.9762		1.7788	5.9339	4.2005	5.2419	2.5065	2.5406	3.0973
H15	3.3915	4.5199	2.1716	5.8169	1.1029	6.1977	2.1855	4.6825	4.7225	2.5341	2.4616	5.9762	6.6694	1.7788		7.2050	5.5940	6.3884	2.5382	3.0958	2.5271
H16	3.9717	3.5323	5.3588	2.1908	6.2078	1.0995	6.5472	3.8305	4.3653	5.9562	5.5698	2.5065	2.5382	5.9339	7.2050		1.7847	1.7831	7.3243	5.7549	7.1008
H17	2.6562	2.8143	3.9724	2.1859	4.5958	1.0991	5.0482	3.1377	3.8489	4.7715	4.2106	2.5406	3.0958	4.2005	5.5940	1.7847		1.7824	5.7549	4.3546	5.7447
H18	3.4336	2.8529	4.5385	2.1928	5.5421	1.0995	6.2829	2.6380	3.8381	5.2243	4.4161	3.0973	2.5271	5.2419	6.3884	1.7831	1.7824		7.1008	5.7447	6.8493
H19	3.9717	5.3588	3.5323	6.2078	2.1908	6.5472	1.0995	5.9562	5.5698	3.8305	4.3653	5.9339	7.2050	2.5065	2.5382	7.3243	5.7549	7.1008		1.7847	1.7831
H20	2.6562	3.9724	2.8143	4.5958	2.1859	5.0482	1.0991	4.7715	4.2106	3.1377	3.8489	4.2005	5.5940	2.5406	3.0958	5.7549	4.3546	5.7447	1.7847		1.7824
H21	3.4336	4.5385	2.8529	5.5421	2.1928	6.2829	1.0995	5.2243	4.4161	2.6380	3.8381	5.2419	6.3884	3.0973	2.5271	7.1008	5.7447	6.8493	1.7831	1.7824

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	108.167	O1	C2	H8	111.251
O1	C2	H9	111.152	O1	C3	C5	108.167
O1	C3	H10	111.251	O1	C3	H11	111.152
C2	O1	C3	107.101	C2	C4	C6	112.498
C2	C4	H12	108.708	C2	C4	H13	108.353
C3	C5	C7	112.498	C3	C5	H14	108.708
C3	C5	H15	108.353	C4	C2	H8	109.720
C4	C2	H9	109.476	C4	C6	H16	110.583
C4	C6	H17	110.221	C4	C6	H18	110.742
C5	C3	H10	109.720	C5	C3	H11	109.476
C5	C7	H19	110.583	C5	C7	H20	110.221
C5	C7	H21	110.742	C6	C4	H12	109.657
C6	C4	H13	109.969	C7	C5	H14	109.657
C7	C5	H15	109.969	H8	C2	H9	107.064
H10	C3	H11	107.064	H12	C4	H13	107.517
H14	C5	H15	107.517	H16	C6	H17	108.537
H16	C6	H18	108.362	H17	C6	H18	108.324
H19	C7	H20	108.537	H19	C7	H21	108.362
H20	C7	H21	108.324

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.197
2	C	-0.050
3	C	-0.050
4	C	-0.139
5	C	-0.139
6	C	-0.230
7	C	-0.230
8	H	0.064
9	H	0.065
10	H	0.064
11	H	0.065
12	H	0.079
13	H	0.075
14	H	0.079
15	H	0.075
16	H	0.076
17	H	0.085
18	H	0.074
19	H	0.076
20	H	0.085
21	H	0.074

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	0.978	0.978
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.000	0.133	0.000
y	0.133	-40.910	0.000
z	0.000	0.000	-42.124

Traceless
	x	y	z
x	-1.483	0.133	0.000
y	0.133	1.652	0.000
z	0.000	0.000	-0.169

Polar
3z²-r²	-0.338
x²-y²	-2.090
xy	0.133
xz	0.000
yz	0.000

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

	x	y	z
x	4.768	-0.237	0.000
y	-0.237	6.574	0.000
z	0.000	0.000	4.968

<r²> (average value of r²) Å²

<r²>	356.430
(<r²>)^1/2	18.879

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

using model chemistry: B3PW91/STO-3G

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: B3PW91/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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