CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-323.760146
Energy at 298.15K	-323.769111
HF Energy	-323.760146
Nuclear repulsion energy	239.923859

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	2999	29.80
2	A	3097	2990	43.10
3	A	3089	2982	21.67
4	A	3063	2957	15.15
5	A	3039	2933	29.61
6	A	3034	2929	22.50
7	A	3028	2923	14.18
8	A	1750	1690	283.68
9	A	1512	1460	8.32
10	A	1505	1453	8.52
11	A	1494	1442	4.15
12	A	1484	1433	2.28
13	A	1425	1376	7.48
14	A	1401	1353	12.59
15	A	1389	1341	1.80
16	A	1310	1265	2.01
17	A	1292	1248	9.21
18	A	1187	1146	7.98
19	A	1117	1079	4.95
20	A	1072	1034	17.29
21	A	1002	967	11.50
22	A	934	902	46.78
23	A	870	840	6.95
24	A	812	784	222.71
25	A	768	741	199.01
26	A	595	575	66.99
27	A	447	431	16.78
28	A	373	360	1.33
29	A	280	271	1.77
30	A	239	231	0.76
31	A	182	175	0.53
32	A	113	109	1.22
33	A	50	48	0.10

Unscaled Zero Point Vibrational Energy (zpe) 23029.1 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 22232.3 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 B3LYP/TZVP

A	B	C
0.26339	0.06486	0.05653

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.457	-2.068	0.150
N2	-1.573	0.204	0.414
O3	-2.556	0.466	-0.156
O4	-0.626	-0.445	-0.451
C5	1.800	-0.399	-0.183
H6	1.923	-0.627	-1.245
H7	2.599	-0.930	0.343
C8	0.479	-0.987	0.299
H9	0.312	-0.777	1.359
H10	2.901	1.469	-0.295
H11	1.847	1.351	1.114
H12	1.160	1.659	-0.484
C13	1.933	1.106	0.053

Atom - Atom Distances (Å)

	H1	N2	O3	O4	C5	H6	H7	C8	H9	H10	H11	H12	C13
H1		3.0586	3.9491	2.0424	2.1682	2.4840	2.4330	1.0921	1.7748	4.3226	3.8147	3.8451	3.5013
N2	3.0586		1.1662	1.4375	3.4777	3.9579	4.3240	2.3753	2.3252	4.7032	3.6741	3.2234	3.6375
O3	3.9491	1.1662		2.1542	4.4407	4.7372	5.3640	3.3953	3.4731	5.5504	4.6670	3.9165	4.5387
O4	2.0424	1.4375	2.1542		2.4410	2.6759	3.3569	1.4415	2.0657	4.0161	3.4338	2.7595	3.0338
C5	2.1682	3.4777	4.4407	2.4410		1.0935	1.0950	1.5238	2.1764	2.1713	2.1788	2.1752	1.5283
H6	2.4840	3.9579	4.7372	2.6759	1.0935		1.7529	2.1441	3.0661	2.5014	3.0803	2.5274	2.1652
H7	2.4330	4.3240	5.3640	3.3569	1.0950	1.7529		2.1211	2.5076	2.5013	2.5229	3.0752	2.1619
C8	1.0921	2.3753	3.3953	1.4415	1.5238	2.1441	2.1211		1.0937	3.4999	2.8284	2.8412	2.5593
H9	1.7748	2.3252	3.4731	2.0657	2.1764	3.0661	2.5076	1.0937		3.8064	2.6355	3.1700	2.8071
H10	4.3226	4.7032	5.5504	4.0161	2.1713	2.5014	2.5013	3.4999	3.8064		1.7640	1.7615	1.0914
H11	3.8147	3.6741	4.6670	3.4338	2.1788	3.0803	2.5229	2.8284	2.6355	1.7640		1.7664	1.0933
H12	3.8451	3.2234	3.9165	2.7595	2.1752	2.5274	3.0752	2.8412	3.1700	1.7615	1.7664		1.0909
C13	3.5013	3.6375	4.5387	3.0338	1.5283	2.1652	2.1619	2.5593	2.8071	1.0914	1.0933	1.0909

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	133.161	C1	C2	H10	63.604
C1	C2	H11	68.321	C2	C1	H7	103.294
C2	C1	H8	42.746	C2	C1	H9	49.169
C2	C3	O4	38.461	C2	C3	H12	46.321
C2	C3	H13	34.460	C3	C2	H10	131.904
C3	C2	H11	143.876	C3	O4	N5	150.138
O4	C3	H12	42.882	O4	C3	H13	34.907
O4	N5	O6	90.068	H7	C1	H8	60.548
H7	C1	H9	71.215	H8	C1	H9	35.740
H10	C2	H11	19.847	H12	C3	H13	12.200

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	H	0.141
2	N	0.062
3	O	-0.083
4	O	-0.184
5	C	-0.157
6	H	0.122
7	H	0.113
8	C	-0.133
9	H	0.123
10	H	0.127
11	H	0.108
12	H	0.129
13	C	-0.369

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

	x	y	z	Total
	2.416	-0.873	0.846	2.704
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.124	0.457	-0.751
y	0.457	-35.314	-0.793
z	-0.751	-0.793	-37.701

Traceless
	x	y	z
x	-2.617	0.457	-0.751
y	0.457	3.099	-0.793
z	-0.751	-0.793	-0.482

Polar
3z²-r²	-0.964
x²-y²	-3.811
xy	0.457
xz	-0.751
yz	-0.793

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

	x	y	z
x	10.086	-1.120	-0.046
y	-1.120	7.458	-0.009
z	-0.046	-0.009	6.588

<r²> (average value of r²) Å²

<r²>	200.159
(<r²>)^1/2	14.148

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-323.760146
Energy at 298.15K	-323.769111
HF Energy	-323.760146
Nuclear repulsion energy	239.937409

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	2999	29.79
2	A	3097	2990	43.08
3	A	3089	2982	21.64
4	A	3063	2957	15.18
5	A	3039	2933	29.47
6	A	3034	2929	22.48
7	A	3028	2923	14.31
8	A	1750	1690	283.75
9	A	1512	1460	8.31
10	A	1505	1453	8.55
11	A	1494	1442	4.11
12	A	1484	1433	2.28
13	A	1425	1376	7.47
14	A	1401	1353	12.56
15	A	1389	1341	1.79
16	A	1310	1265	2.05
17	A	1292	1248	9.22
18	A	1187	1146	7.96
19	A	1117	1079	4.96
20	A	1072	1035	17.31
21	A	1002	967	11.52
22	A	934	902	46.80
23	A	870	840	6.88
24	A	812	784	221.87
25	A	768	741	199.23
26	A	595	575	67.13
27	A	446	431	16.84
28	A	373	360	1.34
29	A	281	271	1.77
30	A	239	231	0.76
31	A	181	175	0.53
32	A	113	109	1.22
33	A	50	49	0.10

Unscaled Zero Point Vibrational Energy (zpe) 23028.7 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 22231.9 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 B3LYP/TZVP

A	B	C
0.26304	0.06492	0.05656

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.225	-0.915	0.180
C2	-1.767	0.459	-0.315
C3	-0.413	0.889	0.225
O4	0.585	-0.030	-0.287
N5	1.816	0.200	0.310
O6	2.605	-0.553	-0.141
H7	-3.210	-1.163	-0.219
H8	-2.294	-0.936	1.271
H9	-1.530	-1.696	-0.129
H10	-1.732	0.476	-1.408
H11	-2.489	1.224	-0.014
H12	-0.154	1.897	-0.105
H13	-0.391	0.859	1.317

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5303	2.5574	2.9827	4.1941	4.8547	1.0913	1.0931	1.0902	2.1678	2.1634	3.5040	2.7932
C2	1.5303		1.5203	2.4023	3.6465	4.4915	2.1730	2.1770	2.1758	1.0933	1.0942	2.1715	2.1721
C3	2.5574	1.5203		1.4496	2.3345	3.3653	3.4975	2.8219	2.8384	2.1395	2.1169	1.0919	1.0926
O4	2.9827	2.4023	1.4496		1.3874	2.0924	3.9609	3.3961	2.6972	2.6231	3.3310	2.0717	2.0768
N5	4.1941	3.6465	2.3345	1.3874		1.1810	5.2344	4.3709	3.8711	3.9518	4.4373	2.6332	2.5138
O6	4.8547	4.4915	3.3653	2.0924	1.1810		5.8477	5.1131	4.2906	4.6343	5.3973	3.6907	3.6194
H7	1.0913	2.1730	3.4975	3.9609	5.2344	5.8477		1.7639	1.7644	2.5068	2.5017	4.3264	3.7940
H8	1.0931	2.1770	2.8219	3.3961	4.3709	5.1131	1.7639		1.7661	3.0799	2.5209	3.8079	2.6162
H9	1.0902	2.1758	2.8384	2.6972	3.8711	4.2906	1.7644	1.7661		2.5288	3.0753	3.8479	3.1488
H10	2.1678	1.0933	2.1395	2.6231	3.9518	4.6343	2.5068	3.0799	2.5288		1.7534	2.4914	3.0610
H11	2.1634	1.0942	2.1169	3.3310	4.4373	5.3973	2.5017	2.5209	3.0753	1.7534		2.4322	2.5117
H12	3.5040	2.1715	1.0919	2.0717	2.6332	3.6907	4.3264	3.8079	3.8479	2.4914	2.4322		1.7767
H13	2.7932	2.1721	1.0926	2.0768	2.5138	3.6194	3.7940	2.6162	3.1488	3.0610	2.5117	1.7767

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	113.927	C1	C2	H10	110.325
C1	C2	H11	109.926	C2	C1	H7	110.849
C2	C1	H8	111.067	C2	C1	H9	111.146
C2	C3	O4	107.951	C2	C3	H12	111.407
C2	C3	H13	111.421	C3	C2	H10	108.795
C3	C2	H11	107.000	C3	O4	N5	110.734
O4	C3	H12	108.380	O4	C3	H13	108.752
O4	N5	O6	108.851	H7	C1	H8	107.701
H7	C1	H9	107.954	H8	C1	H9	107.978
H10	C2	H11	106.560	H12	C3	H13	108.847

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.369
2	C	-0.157
3	C	-0.133
4	O	-0.184
5	N	0.063
6	O	-0.083
7	H	0.127
8	H	0.108
9	H	0.129
10	H	0.122
11	H	0.113
12	H	0.141
13	H	0.123

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

	x	y	z	Total
	2.416	-0.871	0.846	2.704
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.120	0.454	-0.753
y	0.454	-35.317	-0.800
z	-0.753	-0.800	-37.699

Traceless
	x	y	z
x	-2.613	0.454	-0.753
y	0.454	3.093	-0.800
z	-0.753	-0.800	-0.480

Polar
3z²-r²	-0.961
x²-y²	-3.804
xy	0.454
xz	-0.753
yz	-0.800

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

	x	y	z
x	10.083	-1.121	-0.046
y	-1.121	7.460	-0.008
z	-0.046	-0.008	6.588

<r²> (average value of r²) Å²

<r²>	200.070
(<r²>)^1/2	14.145

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

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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