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 B3PW91/6-31+G**

	hartrees
Energy at 0K	-323.536536
Energy at 298.15K
HF Energy	-323.536536
Nuclear repulsion energy	234.249156

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3013	25.66
2	A'	3065	2943	42.26
3	A'	3055	2933	16.85
4	A'	3049	2927	17.13
5	A'	1763	1693	247.48
6	A'	1517	1456	15.67
7	A'	1506	1446	1.62
8	A'	1496	1436	2.32
9	A'	1419	1362	5.81
10	A'	1413	1357	17.56
11	A'	1328	1275	8.86
12	A'	1163	1116	6.84
13	A'	1077	1034	23.16
14	A'	1052	1010	6.58
15	A'	936	899	174.50
16	A'	873	838	408.66
17	A'	680	653	22.10
18	A'	393	377	0.13
19	A'	352	338	0.99
20	A'	156	149	0.57
21	A"	3132	3007	64.84
22	A"	3116	2992	1.09
23	A"	3097	2974	1.22
24	A"	1503	1443	9.90
25	A"	1317	1264	0.02
26	A"	1265	1214	0.43
27	A"	1179	1132	0.73
28	A"	894	859	1.27
29	A"	761	731	2.46
30	A"	238	228	0.02
31	A"	215	207	0.94
32	A"	99	95	1.78
33	A"	53i	51i	0.04

Unscaled Zero Point Vibrational Energy (zpe) 23095.6 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 22174.1 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 B3PW91/6-31+G**

A	B	C
0.72515	0.04520	0.04359

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.945	2.189	0.000
C2	-1.511	0.724	0.000
C3	0.000	0.586	0.000
O4	0.307	-0.825	0.000
N5	1.687	-1.026	0.000
O6	1.949	-2.179	0.000
H7	-3.035	2.270	0.000
H8	-1.574	2.718	0.885
H9	-1.574	2.718	-0.885
H10	-1.914	0.209	-0.880
H11	-1.914	0.209	0.880
H12	0.443	1.047	0.891
H13	0.443	1.047	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5280	2.5199	3.7626	4.8503	5.8513	1.0938	1.0958	1.0958	2.1668	2.1668	2.7925	2.7925
C2	1.5280		1.5169	2.3885	3.6451	4.5160	2.1714	2.1826	2.1826	1.0961	1.0961	2.1709	2.1709
C3	2.5199	1.5169		1.4446	2.3336	3.3830	3.4710	2.7935	2.7935	2.1399	2.1399	1.0959	1.0959
O4	3.7626	2.3885	1.4446		1.3939	2.1275	4.5556	4.1080	4.1080	2.6035	2.6035	2.0771	2.0771
N5	4.8503	3.6451	2.3336	1.3939		1.1822	5.7588	5.0432	5.0432	3.9071	3.9071	2.5763	2.5763
O6	5.8513	4.5160	3.3830	2.1275	1.1822		6.6808	6.0968	6.0968	4.6256	4.6256	3.6695	3.6695
H7	1.0938	2.1714	3.4710	4.5556	5.7588	6.6808		1.7665	1.7665	2.5057	2.5057	3.7931	3.7931
H8	1.0958	2.1826	2.7935	4.1080	5.0432	6.0968	1.7665		1.7700	3.0862	2.5320	2.6192	3.1643
H9	1.0958	2.1826	2.7935	4.1080	5.0432	6.0968	1.7665	1.7700		2.5320	3.0862	3.1643	2.6192
H10	2.1668	1.0961	2.1399	2.6035	3.9071	4.6256	2.5057	3.0862	2.5320		1.7592	3.0642	2.5011
H11	2.1668	1.0961	2.1399	2.6035	3.9071	4.6256	2.5057	2.5320	3.0862	1.7592		2.5011	3.0642
H12	2.7925	2.1709	1.0959	2.0771	2.5763	3.6695	3.7931	2.6192	3.1643	3.0642	2.5011		1.7813
H13	2.7925	2.1709	1.0959	2.0771	2.5763	3.6695	3.7931	3.1643	2.6192	2.5011	3.0642	1.7813

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	111.706	C1	C2	H10	110.236
C1	C2	H11	110.236	C2	C1	H7	110.742
C2	C1	H8	111.517	C2	C1	H9	111.517
C2	C3	O4	107.496	C2	C3	H12	111.363
C2	C3	H13	111.363	C3	C2	H10	108.894
C3	C2	H11	108.894	C3	O4	N5	110.588
O4	C3	H12	108.921	O4	C3	H13	108.921
O4	N5	O6	111.091	H7	C1	H8	107.570
H7	C1	H9	107.570	H8	C1	H9	107.736
H10	C2	H11	106.733	H12	C3	H13	108.717

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.556
2	C	-0.157
3	C	-0.250
4	O	-0.067
5	N	-0.144
6	O	-0.015
7	H	0.174
8	H	0.165
9	H	0.165
10	H	0.177
11	H	0.177
12	H	0.167
13	H	0.167

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

	x	y	z	Total
	-1.649	2.752	0.000	3.208
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.374	1.744	0.000
y	1.744	-40.194	0.000
z	0.000	0.000	-34.969

Traceless
	x	y	z
x	-0.792	1.744	0.000
y	1.744	-3.523	0.000
z	0.000	0.000	4.315

Polar
3z²-r²	8.630
x²-y²	1.820
xy	1.744
xz	0.000
yz	0.000

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

	x	y	z
x	8.925	-2.128	0.000
y	-2.128	9.179	0.000
z	0.000	0.000	6.179

<r²> (average value of r²) Å²

<r²>	244.623
(<r²>)^1/2	15.640

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-323.537628
Energy at 298.15K	-323.546638
HF Energy	-323.537628
Nuclear repulsion energy	240.912308

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3016	25.91
2	A	3131	3006	36.25
3	A	3122	2998	17.12
4	A	3095	2972	12.91
5	A	3061	2939	30.93
6	A	3053	2931	24.03
7	A	3051	2929	16.77
8	A	1768	1697	264.68
9	A	1507	1447	9.67
10	A	1501	1441	10.67
11	A	1487	1428	3.46
12	A	1479	1420	3.56
13	A	1420	1363	8.01
14	A	1399	1343	9.92
15	A	1377	1322	1.95
16	A	1304	1252	5.00
17	A	1288	1237	10.78
18	A	1185	1138	10.22
19	A	1117	1073	6.18
20	A	1091	1047	23.46
21	A	1011	970	8.42
22	A	935	898	118.49
23	A	879	844	1.37
24	A	856	821	375.00
25	A	784	753	15.99
26	A	625	600	21.58
27	A	455	437	5.54
28	A	381	366	2.99
29	A	284	272	0.88
30	A	237	228	0.64
31	A	185	178	0.43
32	A	111	107	0.99
33	A	54	52	0.02

Unscaled Zero Point Vibrational Energy (zpe) 23186.1 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 22261.0 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 B3PW91/6-31+G**

A	B	C
0.25952	0.06650	0.05752

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.214	-0.915	0.181
C2	-1.761	0.458	-0.317
C3	-0.408	0.891	0.224
O4	0.582	-0.029	-0.284
N5	1.805	0.202	0.313
O6	2.593	-0.556	-0.144
H7	-3.200	-1.168	-0.220
H8	-2.284	-0.935	1.275
H9	-1.515	-1.697	-0.127
H10	-1.724	0.472	-1.413
H11	-2.486	1.225	-0.018
H12	-0.145	1.900	-0.111
H13	-0.384	0.862	1.319

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5293	2.5546	2.9702	4.1738	4.8317	1.0943	1.0959	1.0934	2.1695	2.1660	3.5059	2.7938
C2	1.5293		1.5197	2.3933	3.6300	4.4734	2.1738	2.1787	2.1768	1.0965	1.0972	2.1754	2.1765
C3	2.5546	1.5197		1.4446	2.3200	3.3523	3.4976	2.8205	2.8362	2.1413	2.1182	1.0951	1.0957
O4	2.9702	2.3933	1.4446		1.3803	2.0832	3.9509	3.3860	2.6836	2.6160	3.3254	2.0690	2.0732
N5	4.1738	3.6300	2.3200	1.3803		1.1851	5.2169	4.3516	3.8494	3.9376	4.4238	2.6203	2.4977
O6	4.8317	4.4734	3.3523	2.0832	1.1851		5.8261	5.0933	4.2630	4.6152	5.3836	3.6782	3.6074
H7	1.0943	2.1738	3.4976	3.9509	5.2169	5.8261		1.7688	1.7693	2.5088	2.5050	4.3312	3.7981
H8	1.0959	2.1787	2.8205	3.3860	4.3516	5.0933	1.7688		1.7712	3.0849	2.5247	3.8119	2.6157
H9	1.0934	2.1768	2.8362	2.6836	3.8494	4.2630	1.7693	1.7712		2.5303	3.0805	3.8485	3.1493
H10	2.1695	1.0965	2.1413	2.6160	3.9376	4.6152	2.5088	3.0849	2.5303		1.7587	2.4949	3.0679
H11	2.1660	1.0972	2.1182	3.3254	4.4238	5.3836	2.5050	2.5247	3.0805	1.7587		2.4383	2.5179
H12	3.5059	2.1754	1.0951	2.0690	2.6203	3.6782	4.3312	3.8119	3.8485	2.4949	2.4383		1.7831
H13	2.7938	2.1765	1.0957	2.0732	2.4977	3.6074	3.7981	2.6157	3.1493	3.0679	2.5179	1.7831

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	113.826	C1	C2	H10	110.340
C1	C2	H11	110.023	C2	C1	H7	110.810
C2	C1	H8	111.101	C2	C1	H9	111.105
C2	C3	O4	107.654	C2	C3	H12	111.572
C2	C3	H13	111.620	C3	C2	H10	108.790
C3	C2	H11	106.974	C3	O4	N5	110.404
O4	C3	H12	108.321	O4	C3	H13	108.615
O4	N5	O6	108.353	H7	C1	H8	107.728
H7	C1	H9	107.956	H8	C1	H9	107.999
H10	C2	H11	106.585	H12	C3	H13	108.957

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.556
2	C	-0.241
3	C	-0.142
4	O	-0.038
5	N	-0.201
6	O	-0.005
7	H	0.168
8	H	0.164
9	H	0.177
10	H	0.177
11	H	0.164
12	H	0.165
13	H	0.167

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

	x	y	z	Total
	2.738	-0.986	0.799	3.018
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.295	0.549	-0.711
y	0.549	-34.961	-0.879
z	-0.711	-0.879	-37.359

Traceless
	x	y	z
x	-3.135	0.549	-0.711
y	0.549	3.366	-0.879
z	-0.711	-0.879	-0.231

Polar
3z²-r²	-0.461
x²-y²	-4.334
xy	0.549
xz	-0.711
yz	-0.879

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

	x	y	z
x	9.968	-1.096	-0.009
y	-1.096	7.476	0.007
z	-0.009	0.007	6.654

<r²> (average value of r²) Å²

<r²>	197.208
(<r²>)^1/2	14.043

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

using model chemistry: B3PW91/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H7ONO (Propyl nitrite)

using model chemistry: B3PW91/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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