CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B1B95/6-31G(2df,p)

	hartrees
Energy at 0K	-323.523121
Energy at 298.15K
HF Energy	-323.523121
Nuclear repulsion energy	235.923621

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 B1B95/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3024	22.07
2	A'	3077	2947	31.40
3	A'	3065	2935	20.17
4	A'	3056	2927	15.74
5	A'	1798	1722	209.34
6	A'	1518	1454	12.02
7	A'	1505	1441	1.06
8	A'	1491	1428	1.61
9	A'	1415	1355	19.35
10	A'	1413	1353	0.48
11	A'	1325	1269	12.33
12	A'	1173	1124	7.36
13	A'	1104	1057	35.73
14	A'	1066	1021	2.73
15	A'	947	907	282.93
16	A'	897	859	254.10
17	A'	696	666	16.43
18	A'	395	379	0.23
19	A'	351	336	0.67
20	A'	154	147	0.44
21	A"	3147	3014	50.16
22	A"	3125	2993	7.61
23	A"	3103	2971	6.33
24	A"	1501	1437	6.85
25	A"	1315	1259	0.02
26	A"	1265	1212	0.41
27	A"	1185	1135	0.62
28	A"	888	851	1.12
29	A"	756	724	2.40
30	A"	238	228	0.02
31	A"	218	209	0.60
32	A"	100	95	1.30
33	A"	62i	59i	0.01

Unscaled Zero Point Vibrational Energy (zpe) 23191.0 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 22210.1 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 B1B95/6-31G(2df,p)

A	B	C
0.73033	0.04594	0.04428

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

Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.923	2.179	0.000
C2	-1.504	0.718	0.000
C3	0.000	0.570	0.000
O4	0.300	-0.827	0.000
N5	1.671	-1.015	0.000
O6	1.938	-2.155	0.000
H7	-3.010	2.273	0.000
H8	-1.545	2.701	0.882
H9	-1.545	2.701	-0.882
H10	-1.907	0.205	-0.876
H11	-1.907	0.205	0.876
H12	0.442	1.036	0.886
H13	0.442	1.036	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5208	2.5077	3.7389	4.8086	5.8051	1.0902	1.0923	1.0923	2.1604	2.1604	2.7726	2.7726
C2	1.5208		1.5110	2.3744	3.6167	4.4832	2.1648	2.1713	2.1713	1.0927	1.0927	2.1612	2.1612
C3	2.5077	1.5110		1.4291	2.3033	3.3444	3.4578	2.7761	2.7761	2.1307	2.1307	1.0936	1.0936
O4	3.7389	2.3744	1.4291		1.3842	2.1091	4.5343	4.0780	4.0780	2.5890	2.5890	2.0673	2.0673
N5	4.8086	3.6167	2.3033	1.3842		1.1712	5.7199	4.9933	4.9933	3.8807	3.8807	2.5494	2.5494
O6	5.8051	4.4832	3.3444	2.1091	1.1712		6.6397	6.0413	6.0413	4.5960	4.5960	3.6338	3.6338
H7	1.0902	2.1648	3.4578	4.5343	5.7199	6.6397		1.7622	1.7622	2.5020	2.5020	3.7720	3.7720
H8	1.0923	2.1713	2.7761	4.0780	4.9933	6.0413	1.7622		1.7636	3.0750	2.5227	2.5930	3.1381
H9	1.0923	2.1713	2.7761	4.0780	4.9933	6.0413	1.7622	1.7636		2.5227	3.0750	3.1381	2.5930
H10	2.1604	1.0927	2.1307	2.5890	3.8807	4.5960	2.5020	3.0750	2.5227		1.7530	3.0519	2.4917
H11	2.1604	1.0927	2.1307	2.5890	3.8807	4.5960	2.5020	2.5227	3.0750	1.7530		2.4917	3.0519
H12	2.7726	2.1612	1.0936	2.0673	2.5494	3.6338	3.7720	2.5930	3.1381	3.0519	2.4917		1.7714
H13	2.7726	2.1612	1.0936	2.0673	2.5494	3.6338	3.7720	3.1381	2.5930	2.4917	3.0519	1.7714

picture of Propyl nitrite state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.609	C1	C2	H10	110.439
C1	C2	H11	110.439	C2	C1	H7	110.940
C2	C1	H8	111.336	C2	C1	H9	111.336
C2	C3	O4	107.691	C2	C3	H12	111.138
C2	C3	H13	111.138	C3	C2	H10	108.771
C3	C2	H11	108.771	C3	O4	N5	109.904
O4	C3	H12	109.340	O4	C3	H13	109.340
O4	N5	O6	110.975	H7	C1	H8	107.692
H7	C1	H9	107.692	H8	C1	H9	107.669
H10	C2	H11	106.664	H12	C3	H13	108.171

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.415
2	C	-0.230
3	C	-0.039
4	O	-0.271
5	N	0.253
6	O	-0.227
7	H	0.138
8	H	0.134
9	H	0.134
10	H	0.132
11	H	0.132
12	H	0.129
13	H	0.129

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

	x	y	z	Total
	-1.516	2.361	0.000	2.805
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.324	1.647	0.000
y	1.647	-38.642	0.000
z	0.000	0.000	-34.166

Traceless
	x	y	z
x	-0.920	1.647	0.000
y	1.647	-2.897	0.000
z	0.000	0.000	3.818

Polar
3z²-r²	7.635
x²-y²	1.318
xy	1.647
xz	0.000
yz	0.000

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

	x	y	z
x	8.168	-2.086	0.000
y	-2.086	8.298	0.000
z	0.000	0.000	5.733

<r²> (average value of r²) Å²

<r²>	240.534
(<r²>)^1/2	15.509

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-31G(2df,p)

	hartrees
Energy at 0K	-323.524968
Energy at 298.15K	-323.533956
HF Energy	-323.524968
Nuclear repulsion energy	243.460623

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 B1B95/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3024	23.22
2	A	3150	3016	31.37
3	A	3128	2996	18.96
4	A	3112	2980	11.29
5	A	3070	2940	36.78
6	A	3067	2938	10.71
7	A	3065	2935	13.85
8	A	1806	1729	224.84
9	A	1504	1440	7.13
10	A	1498	1434	7.42
11	A	1482	1419	1.74
12	A	1474	1412	1.84
13	A	1415	1355	7.39
14	A	1399	1339	8.53
15	A	1375	1317	1.50
16	A	1304	1248	4.90
17	A	1290	1235	10.87
18	A	1189	1138	9.94
19	A	1125	1077	18.50
20	A	1108	1061	22.30
21	A	1018	975	4.72
22	A	938	898	179.93
23	A	890	852	7.91
24	A	873	836	265.46
25	A	783	750	8.69
26	A	639	612	18.28
27	A	456	436	3.95
28	A	385	368	3.43
29	A	282	270	0.40
30	A	238	228	0.68
31	A	185	177	0.37
32	A	101	97	0.67
33	A	37	35	0.03

Unscaled Zero Point Vibrational Energy (zpe) 23269.2 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 22284.9 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 B1B95/6-31G(2df,p)

A	B	C
0.25461	0.07000	0.05973

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

Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.167	-0.919	0.182
C2	-1.747	0.458	-0.311
C3	-0.401	0.892	0.221
O4	0.570	-0.029	-0.290
N5	1.778	0.206	0.313
O6	2.550	-0.554	-0.142
H7	-3.145	-1.193	-0.214
H8	-2.227	-0.942	1.272
H9	-1.448	-1.677	-0.132
H10	-1.714	0.476	-1.403
H11	-2.478	1.212	-0.004
H12	-0.139	1.899	-0.113
H13	-0.371	0.862	1.313

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5217	2.5302	2.9158	4.1044	4.7422	1.0905	1.0923	1.0901	2.1596	2.1614	3.4838	2.7706
C2	1.5217		1.5116	2.3679	3.5894	4.4187	2.1651	2.1675	2.1634	1.0927	1.0933	2.1680	2.1665
C3	2.5302	1.5116		1.4328	2.2865	3.3066	3.4740	2.7944	2.7971	2.1294	2.1135	1.0920	1.0927
O4	2.9158	2.3679	1.4328		1.3713	2.0545	3.8934	3.3316	2.6101	2.5898	3.3029	2.0621	2.0618
N5	4.1044	3.5894	2.2865	1.3713		1.1752	5.1453	4.2762	3.7623	3.9003	4.3848	2.5933	2.4601
O6	4.7422	4.4187	3.3066	2.0545	1.1752		5.7317	4.9981	4.1536	4.5645	5.3311	3.6405	3.5582
H7	1.0905	2.1651	3.4740	3.8934	5.1453	5.7317		1.7648	1.7664	2.4992	2.5039	4.3129	3.7748
H8	1.0923	2.1675	2.7944	3.3316	4.2762	4.9981	1.7648		1.7656	3.0712	2.5160	3.7881	2.5892
H9	1.0901	2.1634	2.7971	2.6101	3.7623	4.1536	1.7664	1.7656		2.5145	3.0691	3.8078	3.1137
H10	2.1596	1.0927	2.1294	2.5898	3.9003	4.5645	2.4992	3.0712	2.5145		1.7555	2.4833	3.0540
H11	2.1614	1.0933	2.1135	3.3029	4.3848	5.3311	2.5039	2.5160	3.0691	1.7555		2.4396	2.5086
H12	3.4838	2.1680	1.0920	2.0621	2.5933	3.6405	4.3129	3.7881	3.8078	2.4833	2.4396		1.7777
H13	2.7706	2.1665	1.0927	2.0618	2.4601	3.5582	3.7748	2.5892	3.1137	3.0540	2.5086	1.7777

picture of Propyl nitrite state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.049	C1	C2	H10	110.306
C1	C2	H11	110.415	C2	C1	H7	110.880
C2	C1	H8	110.962	C2	C1	H9	110.767
C2	C3	O4	107.034	C2	C3	H12	111.738
C2	C3	H13	111.571	C3	C2	H10	108.631
C3	C2	H11	107.360	C3	O4	N5	109.241
O4	C3	H12	108.772	O4	C3	H13	108.707
O4	N5	O6	107.320	H7	C1	H8	107.901
H7	C1	H9	108.204	H8	C1	H9	108.008
H10	C2	H11	106.844	H12	C3	H13	108.925

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.407
2	C	-0.219
3	C	-0.069
4	O	-0.255
5	N	0.251
6	O	-0.223
7	H	0.134
8	H	0.132
9	H	0.143
10	H	0.131
11	H	0.121
12	H	0.132
13	H	0.131

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

	x	y	z	Total
	2.356	-0.858	0.624	2.584
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.903	0.458	-0.543
y	0.458	-34.292	-0.804
z	-0.543	-0.804	-36.138

Traceless
	x	y	z
x	-2.688	0.458	-0.543
y	0.458	2.728	-0.804
z	-0.543	-0.804	-0.040

Polar
3z²-r²	-0.080
x²-y²	-3.611
xy	0.458
xz	-0.543
yz	-0.804

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

	x	y	z
x	9.060	-0.972	-0.018
y	-0.972	6.911	-0.011
z	-0.018	-0.011	5.944

<r²> (average value of r²) Å²

<r²>	190.347
(<r²>)^1/2	13.797

All results from a given calculation for C₃H₇ONO (Propyl nitrite)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for C3H7ONO (Propyl nitrite)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇ONO (Propyl nitrite)