CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C2	¹A

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-311.857197
Energy at 298.15K	-311.872729
HF Energy	-311.857197
Nuclear repulsion energy	323.408583

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3028	4.89
2	A	3056	3006	54.50
3	A	3020	2970	14.02
4	A	2986	2936	7.32
5	A	2981	2932	2.09
6	A	2911	2863	9.91
7	A	2885	2838	99.07
8	A	1511	1486	1.92
9	A	1493	1468	4.49
10	A	1477	1453	7.26
11	A	1458	1434	1.24
12	A	1415	1391	4.19
13	A	1383	1360	1.50
14	A	1347	1324	0.96
15	A	1287	1266	2.48
16	A	1237	1216	0.14
17	A	1154	1135	5.08
18	A	1119	1100	8.59
19	A	1067	1050	6.71
20	A	936	920	5.79
21	A	903	888	8.71
22	A	891	876	0.19
23	A	737	725	0.20
24	A	472	464	0.19
25	A	328	323	0.31
26	A	264	260	0.67
27	A	164	161	0.04
28	A	112	110	0.01
29	A	48	47	0.00
30	B	3078	3028	48.06
31	B	3056	3006	25.13
32	B	3020	2970	27.44
33	B	2986	2936	53.93
34	B	2981	2932	57.94
35	B	2906	2858	121.99
36	B	2873	2825	19.05
37	B	1492	1467	5.68
38	B	1488	1463	7.68
39	B	1476	1451	9.86
40	B	1458	1434	4.67
41	B	1387	1364	15.69
42	B	1361	1338	28.19
43	B	1340	1317	32.46
44	B	1278	1257	2.07
45	B	1245	1225	5.76
46	B	1158	1139	5.98
47	B	1137	1119	157.01
48	B	1087	1069	26.82
49	B	1009	992	42.50
50	B	915	900	1.17
51	B	870	856	0.36
52	B	770	757	3.96
53	B	487	479	0.88
54	B	317	311	0.66
55	B	217	214	2.25
56	B	168	165	3.57
57	B	74	73	1.14

Unscaled Zero Point Vibrational Energy (zpe) 41676.9 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 40989.2 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 PBEPBEultrafine/6-31G*

A	B	C
0.17740	0.03678	0.03501

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.106
C2	0.023	1.183	0.895
C3	-0.023	-1.183	0.895
C4	0.000	2.393	-0.035
C5	0.000	-2.393	-0.035
C6	-1.274	2.477	-0.883
C7	1.274	-2.477	-0.883
H8	-0.857	1.205	1.579
H9	0.934	1.200	1.536
H10	0.857	-1.205	1.579
H11	-0.934	-1.200	1.536
H12	0.889	2.345	-0.690
H13	0.111	3.303	0.585
H14	-0.889	-2.345	-0.690
H15	-0.111	-3.303	0.585
H16	-1.248	3.345	-1.563
H17	-1.394	1.565	-1.490
H18	-2.170	2.575	-0.244
H19	1.248	-3.345	-1.563
H20	1.394	-1.565	-1.490
H21	2.170	-2.575	-0.244

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		1.4219	1.4219	2.3974	2.3974	2.9551	2.9551	2.0877	2.0873	2.0877	2.0873	2.6317	3.3392	2.6317	3.3392	3.9406	2.6334	3.3857	3.9406	2.6334	3.3857
C2	1.4219		2.3656	1.5266	3.6948	2.5528	4.2558	1.1152	1.1138	2.6201	2.6461	2.1482	2.1444	3.9740	4.4980	3.5116	2.7999	2.8367	5.2949	3.8872	4.4749
C3	1.4219	2.3656		3.6948	1.5266	4.2558	2.5528	2.6201	2.6461	1.1152	1.1138	3.9740	4.4980	2.1482	2.1444	5.2949	3.8872	4.4749	3.5116	2.7999	2.8367
C4	2.3974	1.5266	3.6948		4.7866	1.5326	5.1046	2.1797	2.1828	4.0360	4.0309	1.1058	1.1062	4.8659	5.7307	2.1905	2.1783	2.1878	6.0677	4.4412	5.4257
C5	2.3974	3.6948	1.5266	4.7866		5.1046	1.5326	4.0360	4.0309	2.1797	2.1828	4.8659	5.7307	1.1058	1.1062	6.0677	4.4412	5.4257	2.1905	2.1783	2.1878
C6	2.9551	2.5528	4.2558	1.5326	5.1046		5.5701	2.8020	3.5150	4.9149	4.4133	2.1759	2.1809	4.8411	6.0749	1.1032	1.1020	1.1050	6.3805	4.8802	6.1474
C7	2.9551	4.2558	2.5528	5.1046	1.5326	5.5701		4.9149	4.4133	2.8020	3.5150	4.8411	6.0749	2.1759	2.1809	6.3805	4.8802	6.1474	1.1032	1.1020	1.1050
H8	2.0877	1.1152	2.6201	2.1797	4.0360	2.8020	4.9149		1.7913	2.9574	2.4064	3.0822	2.5149	4.2143	4.6761	3.8215	3.1363	2.6315	5.9166	4.7069	5.1746
H9	2.0873	1.1138	2.6461	2.1828	4.0309	3.5150	4.4133	1.7913		2.4064	3.0406	2.5042	2.4503	4.5659	4.7187	4.3550	3.8346	3.8334	5.5090	4.1238	4.3523
H10	2.0877	2.6201	1.1152	4.0360	2.1797	4.9149	2.8020	2.9574	2.4064		1.7913	4.2143	4.6761	3.0822	2.5149	5.9166	4.7069	5.1746	3.8215	3.1363	2.6315
H11	2.0873	2.6461	1.1138	4.0309	2.1828	4.4133	3.5150	2.4064	3.0406	1.7913		4.5659	4.7187	2.5042	2.4503	5.5090	4.1238	4.3523	4.3550	3.8346	3.8334
H12	2.6317	2.1482	3.9740	1.1058	4.8659	2.1759	4.8411	3.0822	2.5042	4.2143	4.5659		1.7743	5.0168	5.8762	2.5157	2.5416	3.1005	5.7677	4.0227	5.1042
H13	3.3392	2.1444	4.4980	1.1062	5.7307	2.1809	6.0749	2.5149	2.4503	4.6761	4.7187	1.7743		5.8762	6.6091	2.5425	3.0968	2.5342	7.0776	5.4442	6.2828
H14	2.6317	3.9740	2.1482	4.8659	1.1058	4.8411	2.1759	4.2143	4.5659	3.0822	2.5042	5.0168	5.8762		1.7743	5.7677	4.0227	5.1042	2.5157	2.5416	3.1005
H15	3.3392	4.4980	2.1444	5.7307	1.1062	6.0749	2.1809	4.6761	4.7187	2.5149	2.4503	5.8762	6.6091	1.7743		7.0776	5.4442	6.2828	2.5425	3.0968	2.5342
H16	3.9406	3.5116	5.2949	2.1905	6.0677	1.1032	6.3805	3.8215	4.3550	5.9166	5.5090	2.5157	2.5425	5.7677	7.0776		1.7873	1.7840	7.1399	5.5754	6.9620
H17	2.6334	2.7999	3.8872	2.1783	4.4412	1.1020	4.8802	3.1363	3.8346	4.7069	4.1238	2.5416	3.0968	4.0227	5.4442	1.7873		1.7825	5.5754	4.1905	5.6028
H18	3.3857	2.8367	4.4749	2.1878	5.4257	1.1050	6.1474	2.6315	3.8334	5.1746	4.3523	3.1005	2.5342	5.1042	6.2828	1.7840	1.7825		6.9620	5.6028	6.7353
H19	3.9406	5.2949	3.5116	6.0677	2.1905	6.3805	1.1032	5.9166	5.5090	3.8215	4.3550	5.7677	7.0776	2.5157	2.5425	7.1399	5.5754	6.9620		1.7873	1.7840
H20	2.6334	3.8872	2.7999	4.4412	2.1783	4.8802	1.1020	4.7069	4.1238	3.1363	3.8346	4.0227	5.4442	2.5416	3.0968	5.5754	4.1905	5.6028	1.7873		1.7825
H21	3.3857	4.4749	2.8367	5.4257	2.1878	6.1474	1.1050	5.1746	4.3523	2.6315	3.8334	5.1042	6.2828	3.1005	2.5342	6.9620	5.6028	6.7353	1.7840	1.7825

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	108.745	O1	C2	H8	110.161
O1	C2	H9	110.214	O1	C3	C5	108.745
O1	C3	H10	110.161	O1	C3	H11	110.214
C2	O1	C3	112.575	C2	C4	C6	113.114
C2	C4	H12	108.323	C2	C4	H13	108.009
C3	C5	C7	113.114	C3	C5	H14	108.323
C3	C5	H15	108.009	C4	C2	H8	110.217
C4	C2	H9	110.543	C4	C6	H16	111.370
C4	C6	H17	110.480	C4	C6	H18	111.050
C5	C3	H10	110.217	C5	C3	H11	110.543
C5	C7	H19	111.370	C5	C7	H20	110.480
C5	C7	H21	111.050	C6	C4	H12	110.060
C6	C4	H13	110.431	C7	C5	H14	110.060
C7	C5	H15	110.431	H8	C2	H9	106.956
H10	C3	H11	106.956	H12	C4	H13	106.667
H14	C5	H15	106.667	H16	C6	H17	108.289
H16	C6	H18	107.780	H17	C6	H18	107.734
H19	C7	H20	108.289	H19	C7	H21	107.780
H20	C7	H21	107.734

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.422
2	C	-0.048
3	C	-0.048
4	C	-0.302
5	C	-0.302
6	C	-0.481
7	C	-0.481
8	H	0.124
9	H	0.128
10	H	0.124
11	H	0.128
12	H	0.160
13	H	0.147
14	H	0.160
15	H	0.147
16	H	0.155
17	H	0.177
18	H	0.151
19	H	0.155
20	H	0.177
21	H	0.151

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	0.856	0.856
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.527	0.315	0.000
y	0.315	-43.654	0.000
z	0.000	0.000	-45.535

Traceless
	x	y	z
x	-1.932	0.315	0.000
y	0.315	2.377	0.000
z	0.000	0.000	-0.444

Polar
3z²-r²	-0.889
x²-y²	-2.873
xy	0.315
xz	0.000
yz	0.000

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

	x	y	z
x	9.796	-0.555	0.000
y	-0.555	12.204	0.000
z	0.000	0.000	9.943

<r²> (average value of r²) Å²

<r²>	347.073
(<r²>)^1/2	18.630

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

using model chemistry: PBEPBEultrafine/6-31G*

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: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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