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 HF/CEP-31G*

	hartrees
Energy at 0K	-56.765816
Energy at 298.15K	-56.781682
HF Energy	-56.765816
Nuclear repulsion energy	180.977614

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3278	2944	136.94
2	A₁	3239	2909	54.07
3	A₁	3211	2883	77.61
4	A₁	3187	2862	124.20
5	A₁	1667	1497	0.15
6	A₁	1641	1474	5.37
7	A₁	1620	1455	0.09
8	A₁	1604	1441	0.01
9	A₁	1549	1391	0.21
10	A₁	1455	1307	5.11
11	A₁	1271	1141	6.76
12	A₁	1148	1031	17.61
13	A₁	1091	980	15.91
14	A₁	985	884	3.76
15	A₁	465	418	1.25
16	A₁	334	300	0.44
17	A₁	111	100	0.16
18	A₂	3293	2957	0.00
19	A₂	3262	2930	0.00
20	A₂	3205	2878	0.00
21	A₂	1627	1461	0.00
22	A₂	1428	1282	0.00
23	A₂	1376	1236	0.00
24	A₂	1270	1141	0.00
25	A₂	953	856	0.00
26	A₂	798	717	0.00
27	A₂	247	222	0.00
28	A₂	144	130	0.00
29	A₂	75	68	0.00
30	B₁	3294	2958	315.73
31	B₁	3263	2930	22.30
32	B₁	3211	2883	136.53
33	B₁	1627	1461	11.27
34	B₁	1434	1287	1.48
35	B₁	1386	1245	4.88
36	B₁	1291	1160	6.28
37	B₁	969	870	3.01
38	B₁	802	720	0.93
39	B₁	253	227	0.67
40	B₁	173	156	7.91
41	B₁	60	54	0.22
42	B₂	3278	2943	43.09
43	B₂	3238	2908	0.19
44	B₂	3210	2882	86.01
45	B₂	3171	2848	10.36
46	B₂	1649	1481	7.95
47	B₂	1638	1471	5.88
48	B₂	1620	1454	0.28
49	B₂	1565	1405	44.58
50	B₂	1543	1386	26.78
51	B₂	1439	1292	37.41
52	B₂	1286	1155	291.13
53	B₂	1210	1087	0.78
54	B₂	1115	1001	1.40
55	B₂	956	859	0.30
56	B₂	542	487	5.24
57	B₂	268	241	0.68

Unscaled Zero Point Vibrational Energy (zpe) 45512.8 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 40870.5 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 HF/CEP-31G*

A	B	C
0.45147	0.02640	0.02565

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.377
C2	0.000	1.177	-0.391
C3	0.000	-1.177	-0.391
C4	0.000	2.388	0.545
C5	0.000	-2.388	0.545
C6	0.000	3.715	-0.237
C7	0.000	-3.715	-0.237
H8	0.884	1.200	-1.041
H9	-0.884	1.200	-1.041
H10	-0.884	-1.200	-1.041
H11	0.884	-1.200	-1.041
H12	0.878	2.331	1.190
H13	-0.878	2.331	1.190
H14	-0.878	-2.331	1.190
H15	0.878	-2.331	1.190
H16	0.000	4.567	0.444
H17	-0.883	3.799	-0.875
H18	0.883	3.799	-0.875
H19	0.000	-4.567	0.444
H20	0.883	-3.799	-0.875
H21	-0.883	-3.799	-0.875

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		1.4054	1.4054	2.3936	2.3936	3.7651	3.7651	2.0572	2.0572	2.0572	2.0572	2.6197	2.6197	2.6197	2.6197	4.5679	4.0962	4.0962	4.5679	4.0962	4.0962
C2	1.4054		2.3532	1.5307	3.6852	2.5428	4.8937	1.0968	1.0968	2.6174	2.6174	2.1455	2.1455	3.9461	3.9461	3.4923	2.8088	2.8088	5.8045	5.0761	5.0761
C3	1.4054	2.3532		3.6852	1.5307	4.8937	2.5428	2.6174	2.6174	1.0968	1.0968	3.9461	3.9461	2.1455	2.1455	5.8045	5.0761	5.0761	3.4923	2.8088	2.8088
C4	2.3936	1.5307	3.6852		4.7754	1.5399	6.1522	2.1691	2.1691	4.0208	4.0208	1.0909	1.0909	4.8425	4.8425	2.1820	2.1880	2.1880	6.9558	6.4084	6.4084
C5	2.3936	3.6852	1.5307	4.7754		6.1522	1.5399	4.0208	4.0208	2.1691	2.1691	4.8425	4.8425	1.0909	1.0909	6.9558	6.4084	6.4084	2.1820	2.1880	2.1880
C6	3.7651	2.5428	4.8937	1.5399	6.1522		7.4294	2.7840	2.7840	5.0579	5.0579	2.1729	2.1729	6.2731	6.2731	1.0913	1.0931	1.0931	8.3100	7.5919	7.5919
C7	3.7651	4.8937	2.5428	6.1522	1.5399	7.4294		5.0579	5.0579	2.7840	2.7840	6.2731	6.2731	2.1729	2.1729	8.3100	7.5919	7.5919	1.0913	1.0931	1.0931
H8	2.0572	1.0968	2.6174	2.1691	4.0208	2.7840	5.0579		1.7670	2.9805	2.4002	2.5009	3.0589	4.5326	4.1764	3.7849	3.1465	2.6038	6.0208	5.0014	5.3043
H9	2.0572	1.0968	2.6174	2.1691	4.0208	2.7840	5.0579	1.7670		2.4002	2.9805	3.0589	2.5009	4.1764	4.5326	3.7849	2.6038	3.1465	6.0208	5.3043	5.0014
H10	2.0572	2.6174	1.0968	4.0208	2.1691	5.0579	2.7840	2.9805	2.4002		1.7670	4.5326	4.1764	2.5009	3.0589	6.0208	5.0014	5.3043	3.7849	3.1465	2.6038
H11	2.0572	2.6174	1.0968	4.0208	2.1691	5.0579	2.7840	2.4002	2.9805	1.7670		4.1764	4.5326	3.0589	2.5009	6.0208	5.3043	5.0014	3.7849	2.6038	3.1465
H12	2.6197	2.1455	3.9461	1.0909	4.8425	2.1729	6.2731	2.5009	3.0589	4.5326	4.1764		1.7556	4.9810	4.6614	2.5158	3.0857	2.5339	6.9935	6.4679	6.7033
H13	2.6197	2.1455	3.9461	1.0909	4.8425	2.1729	6.2731	3.0589	2.5009	4.1764	4.5326	1.7556		4.6614	4.9810	2.5158	2.5339	3.0857	6.9935	6.7033	6.4679
H14	2.6197	3.9461	2.1455	4.8425	1.0909	6.2731	2.1729	4.5326	4.1764	2.5009	3.0589	4.9810	4.6614		1.7556	6.9935	6.4679	6.7033	2.5158	3.0857	2.5339
H15	2.6197	3.9461	2.1455	4.8425	1.0909	6.2731	2.1729	4.1764	4.5326	3.0589	2.5009	4.6614	4.9810	1.7556		6.9935	6.7033	6.4679	2.5158	2.5339	3.0857
H16	4.5679	3.4923	5.8045	2.1820	6.9558	1.0913	8.3100	3.7849	3.7849	6.0208	6.0208	2.5158	2.5158	6.9935	6.9935		1.7643	1.7643	9.1348	8.5154	8.5154
H17	4.0962	2.8088	5.0761	2.1880	6.4084	1.0931	7.5919	3.1465	2.6038	5.0014	5.3043	3.0857	2.5339	6.4679	6.7033	1.7643		1.7662	8.5154	7.7998	7.5972
H18	4.0962	2.8088	5.0761	2.1880	6.4084	1.0931	7.5919	2.6038	3.1465	5.3043	5.0014	2.5339	3.0857	6.7033	6.4679	1.7643	1.7662		8.5154	7.5972	7.7998
H19	4.5679	5.8045	3.4923	6.9558	2.1820	8.3100	1.0913	6.0208	6.0208	3.7849	3.7849	6.9935	6.9935	2.5158	2.5158	9.1348	8.5154	8.5154		1.7643	1.7643
H20	4.0962	5.0761	2.8088	6.4084	2.1880	7.5919	1.0931	5.0014	5.3043	3.1465	2.6038	6.4679	6.7033	3.0857	2.5339	8.5154	7.7998	7.5972	1.7643		1.7662
H21	4.0962	5.0761	2.8088	6.4084	2.1880	7.5919	1.0931	5.3043	5.0014	2.6038	3.1465	6.7033	6.4679	2.5339	3.0857	8.5154	7.5972	7.7998	1.7643	1.7662

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	109.142	O1	C2	H8	109.986
O1	C2	H9	109.986	O1	C3	C5	109.142
O1	C3	H10	109.986	O1	C3	H11	109.986
C2	O1	C3	113.686	C2	C4	C6	111.808
C2	C4	H12	108.683	C2	C4	H13	108.683
C3	C5	C7	111.808	C3	C5	H14	108.683
C3	C5	H15	108.683	C4	C2	H8	110.192
C4	C2	H9	110.192	C4	C6	H16	110.892
C4	C6	H17	111.263	C4	C6	H18	111.263
C5	C3	H10	110.192	C5	C3	H11	110.192
C5	C7	H19	110.892	C5	C7	H20	111.263
C5	C7	H21	111.263	C6	C4	H12	110.193
C6	C4	H13	110.193	C7	C5	H14	110.193
C7	C5	H15	110.193	H8	C2	H9	107.328
H10	C3	H11	107.328	H12	C4	H13	107.148
H14	C5	H15	107.148	H16	C6	H17	107.740
H16	C6	H18	107.740	H17	C6	H18	107.780
H19	C7	H20	107.740	H19	C7	H21	107.740
H20	C7	H21	107.780

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.338
2	C	-0.167
3	C	-0.167
4	C	0.060
5	C	0.060
6	C	-0.375
7	C	-0.375
8	H	0.072
9	H	0.072
10	H	0.072
11	H	0.072
12	H	0.087
13	H	0.087
14	H	0.087
15	H	0.087
16	H	0.144
17	H	0.094
18	H	0.094
19	H	0.144
20	H	0.094
21	H	0.094

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	-1.240	1.240
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.281	0.000	0.000
y	0.000	-44.388	0.000
z	0.000	0.000	-47.138

Traceless
	x	y	z
x	0.482	0.000	0.000
y	0.000	1.822	0.000
z	0.000	0.000	-2.303

Polar
3z²-r²	-4.607
x²-y²	-0.894
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	8.245	0.000	0.000
y	0.000	11.861	0.000
z	0.000	0.000	8.616

<r²> (average value of r²) Å²

<r²>	350.170
(<r²>)^1/2	18.713

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-56.765976
Energy at 298.15K	-56.782039
HF Energy	-56.765976
Nuclear repulsion energy	186.490103

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3305	2968	57.82
2	A	3276	2942	122.33
3	A	3261	2928	2.88
4	A	3229	2900	23.02
5	A	3211	2884	16.65
6	A	3207	2880	10.26
7	A	3186	2861	137.24
8	A	1666	1496	0.26
9	A	1637	1470	3.25
10	A	1623	1457	4.99
11	A	1612	1448	0.49
12	A	1594	1431	1.01
13	A	1553	1395	0.69
14	A	1496	1343	2.35
15	A	1422	1277	3.55
16	A	1378	1237	0.27
17	A	1281	1150	15.51
18	A	1244	1117	9.85
19	A	1163	1045	7.63
20	A	1037	932	13.09
21	A	985	885	4.49
22	A	957	859	0.40
23	A	800	718	0.39
24	A	507	455	0.01
25	A	347	312	0.32
26	A	286	257	0.32
27	A	172	154	0.10
28	A	118	106	0.07
29	A	48	43	0.00
30	B	3304	2967	112.70
31	B	3277	2942	127.45
32	B	3260	2928	57.00
33	B	3228	2899	145.27
34	B	3215	2887	231.16
35	B	3208	2881	9.09
36	B	3171	2848	3.38
37	B	1650	1481	1.56
38	B	1633	1466	11.94
39	B	1622	1457	6.72
40	B	1611	1446	1.48
41	B	1554	1395	4.14
42	B	1542	1385	83.57
43	B	1490	1338	26.56
44	B	1415	1270	5.08
45	B	1388	1247	6.05
46	B	1290	1159	170.53
47	B	1270	1141	62.31
48	B	1195	1073	15.38
49	B	1097	985	21.69
50	B	1001	899	1.59
51	B	930	835	0.04
52	B	835	750	0.57
53	B	521	468	1.67
54	B	339	304	0.37
55	B	236	212	1.76
56	B	178	160	6.96
57	B	83	74	1.72

Unscaled Zero Point Vibrational Energy (zpe) 45569.6 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 40921.5 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 HF/CEP-31G*

A	B	C
0.17860	0.03656	0.03481

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.124
C2	0.010	1.178	0.893
C3	-0.010	-1.178	0.893
C4	0.000	2.393	-0.039
C5	0.000	-2.393	-0.039
C6	-1.284	2.495	-0.883
C7	1.284	-2.495	-0.883
H8	-0.865	1.200	1.554
H9	0.903	1.198	1.528
H10	0.865	-1.200	1.554
H11	-0.903	-1.198	1.528
H12	0.872	2.336	-0.692
H13	0.113	3.291	0.574
H14	-0.872	-2.336	-0.692
H15	-0.113	-3.291	0.574
H16	-1.256	3.379	-1.524
H17	-1.402	1.617	-1.518
H18	-2.167	2.572	-0.243
H19	1.256	-3.379	-1.524
H20	1.402	-1.617	-1.518
H21	2.167	-2.572	-0.243

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		1.4064	1.4064	2.3984	2.3984	2.9809	2.9809	2.0569	2.0544	2.0569	2.0544	2.6235	3.3233	2.6235	3.3233	3.9639	2.6977	3.3830	3.9639	2.6977	3.3830
C2	1.4064		2.3557	1.5313	3.6902	2.5615	4.2737	1.0967	1.0959	2.6116	2.6234	2.1443	2.1394	3.9541	4.4816	3.5056	2.8282	2.8234	5.3065	3.9449	4.4727
C3	1.4064	2.3557		3.6902	1.5313	4.2737	2.5615	2.6116	2.6234	1.0967	1.0959	3.9541	4.4816	2.1443	2.1394	5.3065	3.9449	4.4727	3.5056	2.8282	2.8234
C4	2.3984	1.5313	3.6902		4.7856	1.5397	5.1232	2.1703	2.1671	4.0238	4.0208	1.0913	1.0931	4.8523	5.7176	2.1809	2.1808	2.1839	6.0906	4.4978	5.4207
C5	2.3984	3.6902	1.5313	4.7856		5.1232	1.5397	4.0238	4.0208	2.1703	2.1671	4.8523	5.7176	1.0913	1.0931	6.0906	4.4978	5.4207	2.1809	2.1808	2.1839
C6	2.9809	2.5615	4.2737	1.5397	5.1232		5.6108	2.7916	3.5033	4.9197	4.4269	2.1699	2.1697	4.8514	6.0798	1.0923	1.0897	1.0936	6.4310	4.9517	6.1631
C7	2.9809	4.2737	2.5615	5.1232	1.5397	5.6108		4.9197	4.4269	2.7916	3.5033	4.8514	6.0798	2.1699	2.1697	6.4310	4.9517	6.1631	1.0923	1.0897	1.0936
H8	2.0569	1.0967	2.6116	2.1703	4.0238	2.7916	4.9197		1.7680	2.9579	2.3984	3.0586	2.5081	4.1885	4.6571	3.7917	3.1464	2.6092	5.9107	4.7444	5.1620
H9	2.0544	1.0959	2.6234	2.1671	4.0208	3.5033	4.4269	1.7680		2.3984	3.0007	2.4947	2.4313	4.5353	4.7005	4.3278	3.8425	3.8007	5.5127	4.1776	4.3532
H10	2.0569	2.6116	1.0967	4.0238	2.1703	4.9197	2.7916	2.9579	2.3984		1.7680	4.1885	4.6571	3.0586	2.5081	5.9107	4.7444	5.1620	3.7917	3.1464	2.6092
H11	2.0544	2.6234	1.0959	4.0208	2.1671	4.4269	3.5033	2.3984	3.0007	1.7680		4.5353	4.7005	2.4947	2.4313	5.5127	4.1776	4.3532	4.3278	3.8425	3.8007
H12	2.6235	2.1443	3.9541	1.0913	4.8523	2.1699	4.8514	3.0586	2.4947	4.1885	4.5353		1.7586	4.9862	5.8506	2.5121	2.5240	3.0811	5.7873	4.0723	5.0952
H13	3.3233	2.1394	4.4816	1.0931	5.7176	2.1697	6.0798	2.5081	2.4313	4.6571	4.7005	1.7586		5.8506	6.5854	2.5069	3.0780	2.5264	7.0846	5.4884	6.2655
H14	2.6235	3.9541	2.1443	4.8523	1.0913	4.8514	2.1699	4.1885	4.5353	3.0586	2.4947	4.9862	5.8506		1.7586	5.7873	4.0723	5.0952	2.5121	2.5240	3.0811
H15	3.3233	4.4816	2.1394	5.7176	1.0931	6.0798	2.1697	4.6571	4.7005	2.5081	2.4313	5.8506	6.5854	1.7586		7.0846	5.4884	6.2655	2.5069	3.0780	2.5264
H16	3.9639	3.5056	5.3065	2.1809	6.0906	1.0923	6.4310	3.7917	4.3278	5.9107	5.5127	2.5121	2.5069	5.7873	7.0846		1.7680	1.7665	7.2096	5.6590	6.9835
H17	2.6977	2.8282	3.9449	2.1808	4.4978	1.0897	4.9517	3.1464	3.8425	4.7444	4.1776	2.5240	3.0780	4.0723	5.4884	1.7680		1.7668	5.6590	4.2803	5.6487
H18	3.3830	2.8234	4.4727	2.1839	5.4207	1.0936	6.1631	2.6092	3.8007	5.1620	4.3532	3.0811	2.5264	5.0952	6.2655	1.7665	1.7668		6.9835	5.6487	6.7260
H19	3.9639	5.3065	3.5056	6.0906	2.1809	6.4310	1.0923	5.9107	5.5127	3.7917	4.3278	5.7873	7.0846	2.5121	2.5069	7.2096	5.6590	6.9835		1.7680	1.7665
H20	2.6977	3.9449	2.8282	4.4978	2.1808	4.9517	1.0897	4.7444	4.1776	3.1464	3.8425	4.0723	5.4884	2.5240	3.0780	5.6590	4.2803	5.6487	1.7680		1.7668
H21	3.3830	4.4727	2.8234	5.4207	2.1839	6.1631	1.0936	5.1620	4.3532	2.6092	3.8007	5.0952	6.2655	3.0811	2.5264	6.9835	5.6487	6.7260	1.7665	1.7668

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	109.381	O1	C2	H8	109.907
O1	C2	H9	109.750	O1	C3	C5	109.381
O1	C3	H10	109.907	O1	C3	H11	109.750
C2	O1	C3	113.751	C2	C4	C6	113.044
C2	C4	H12	108.530	C2	C4	H13	108.052
C3	C5	C7	113.044	C3	C5	H14	108.530
C3	C5	H15	108.052	C4	C2	H8	110.251
C4	C2	H9	110.045	C4	C6	H16	110.765
C4	C6	H17	110.912	C4	C6	H18	110.925
C5	C3	H10	110.251	C5	C3	H11	110.045
C5	C7	H19	110.765	C5	C7	H20	110.912
C5	C7	H21	110.925	C6	C4	H12	109.957
C6	C4	H13	109.836	C7	C5	H14	109.957
C7	C5	H15	109.836	H8	C2	H9	107.485
H10	C3	H11	107.485	H12	C4	H13	107.235
H14	C5	H15	107.235	H16	C6	H17	108.246
H16	C6	H18	107.829	H17	C6	H18	108.044
H19	C7	H20	108.246	H19	C7	H21	107.829
H20	C7	H21	108.044

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.383
2	C	-0.156
3	C	-0.156
4	C	0.047
5	C	0.047
6	C	-0.392
7	C	-0.392
8	H	0.071
9	H	0.106
10	H	0.071
11	H	0.106
12	H	0.086
13	H	0.078
14	H	0.086
15	H	0.078
16	H	0.130
17	H	0.130
18	H	0.091
19	H	0.130
20	H	0.130
21	H	0.091

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	1.302	1.302
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.693	0.426	0.000
y	0.426	-43.840	0.000
z	0.000	0.000	-45.411

Traceless
	x	y	z
x	-2.068	0.426	0.000
y	0.426	2.212	0.000
z	0.000	0.000	-0.145

Polar
3z²-r²	-0.289
x²-y²	-2.853
xy	0.426
xz	0.000
yz	0.000

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

	x	y	z
x	8.904	-0.442	0.000
y	-0.442	10.554	0.000
z	0.000	0.000	8.968

<r²> (average value of r²) Å²

<r²>	282.144
(<r²>)^1/2	16.797

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

using model chemistry: HF/CEP-31G*

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: HF/CEP-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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