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 B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-323.584128
Energy at 298.15K
HF Energy	-323.584128
Nuclear repulsion energy	232.014786

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3054	3008	33.06
2	A'	2989	2943	44.04
3	A'	2978	2933	25.95
4	A'	2968	2923	20.67
5	A'	1707	1681	303.91
6	A'	1486	1464	11.18
7	A'	1473	1451	1.33
8	A'	1463	1441	3.14
9	A'	1390	1369	6.74
10	A'	1373	1352	13.33
11	A'	1308	1288	11.98
12	A'	1128	1110	2.77
13	A'	1027	1012	8.21
14	A'	1003	988	15.01
15	A'	906	892	45.56
16	A'	750	739	322.78
17	A'	582	573	167.91
18	A'	360	355	1.10
19	A'	331	326	16.04
20	A'	149	147	0.49
21	A"	3048	3001	73.09
22	A"	3026	2979	5.82
23	A"	3005	2959	5.59
24	A"	1474	1451	6.51
25	A"	1298	1278	0.01
26	A"	1242	1223	0.18
27	A"	1154	1136	0.55
28	A"	882	868	0.85
29	A"	746	734	2.04
30	A"	228	225	0.08
31	A"	206	203	0.99
32	A"	92	91	1.19
33	A"	66i	65i	0.11

Unscaled Zero Point Vibrational Energy (zpe) 22379.8 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 22037.4 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 B97D3/aug-cc-pVTZ

A	B	C
0.71156	0.04422	0.04263

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.841	2.300	0.000
C2	-1.503	0.807	0.000
C3	0.000	0.576	0.000
O4	0.237	-0.853	0.000
N5	1.680	-1.120	0.000
O6	1.893	-2.271	0.000
H7	-2.924	2.453	0.000
H8	-1.433	2.801	0.885
H9	-1.433	2.801	-0.885
H10	-1.939	0.320	-0.880
H11	-1.939	0.320	0.880
H12	0.464	1.017	0.890
H13	0.464	1.017	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5311	2.5222	3.7767	4.9091	5.9029	1.0938	1.0956	1.0956	2.1691	2.1691	2.7846	2.7846
C2	1.5311		1.5208	2.4051	3.7213	4.5838	2.1747	2.1825	2.1825	1.0959	1.0959	2.1699	2.1699
C3	2.5222	1.5208		1.4492	2.3878	3.4195	3.4746	2.7900	2.7900	2.1443	2.1443	1.0968	1.0968
O4	3.7767	2.4051	1.4492		1.4678	2.1804	4.5744	4.1138	4.1138	2.6237	2.6237	2.0843	2.0843
N5	4.9091	3.7213	2.3878	1.4678		1.1704	5.8283	5.0841	5.0841	3.9930	3.9930	2.6154	2.6154
O6	5.9029	4.5838	3.4195	2.1804	1.1704		6.7475	6.1295	6.1295	4.7088	4.7088	3.6945	3.6945
H7	1.0938	2.1747	3.4746	4.5744	5.8283	6.7475		1.7687	1.7687	2.5092	2.5092	3.7864	3.7864
H8	1.0956	2.1825	2.7900	4.1138	5.0841	6.1295	1.7687		1.7702	3.0862	2.5316	2.6038	3.1515
H9	1.0956	2.1825	2.7900	4.1138	5.0841	6.1295	1.7687	1.7702		2.5316	3.0862	3.1515	2.6038
H10	2.1691	1.0959	2.1443	2.6237	3.9930	4.7088	2.5092	3.0862	2.5316		1.7601	3.0651	2.5020
H11	2.1691	1.0959	2.1443	2.6237	3.9930	4.7088	2.5092	2.5316	3.0862	1.7601		2.5020	3.0651
H12	2.7846	2.1699	1.0968	2.0843	2.6154	3.6945	3.7864	2.6038	3.1515	3.0651	2.5020		1.7809
H13	2.7846	2.1699	1.0968	2.0843	2.6154	3.6945	3.7864	3.1515	2.6038	2.5020	3.0651	1.7809

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	111.469	C1	C2	H10	110.217
C1	C2	H11	110.217	C2	C1	H7	110.785
C2	C1	H8	111.298	C2	C1	H9	111.298
C2	C3	O4	108.127	C2	C3	H12	110.950
C2	C3	H13	110.950	C3	C2	H10	108.984
C3	C2	H11	108.984	C3	O4	N5	109.882
O4	C3	H12	109.115	O4	C3	H13	109.115
O4	N5	O6	110.974	H7	C1	H8	107.765
H7	C1	H9	107.765	H8	C1	H9	107.769
H10	C2	H11	106.844	H12	C3	H13	108.549

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.516
2	C	-0.024
3	C	0.208
4	O	-0.369
5	N	0.119
6	O	-0.342
7	H	0.105
8	H	0.152
9	H	0.152
10	H	0.103
11	H	0.103
12	H	0.155
13	H	0.155

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

	x	y	z	Total
	-1.145	2.257	0.000	2.531
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.617	0.875	0.000
y	0.875	-39.650	0.000
z	0.000	0.000	-35.169

Traceless
	x	y	z
x	-0.207	0.875	0.000
y	0.875	-3.257	0.000
z	0.000	0.000	3.464

Polar
3z²-r²	6.929
x²-y²	2.033
xy	0.875
xz	0.000
yz	0.000

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

	x	y	z
x	10.166	-2.510	0.000
y	-2.510	10.625	0.000
z	0.000	0.000	6.981

<r²> (average value of r²) Å²

<r²>	249.002
(<r²>)^1/2	15.780

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-323.586256
Energy at 298.15K	-323.595067
HF Energy	-323.586256
Nuclear repulsion energy	239.469307

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3057	3011	31.99
2	A	3048	3001	43.25
3	A	3028	2982	28.28
4	A	3010	2964	16.80
5	A	2981	2936	22.86
6	A	2975	2930	44.78
7	A	2971	2926	14.05
8	A	1713	1687	315.72
9	A	1478	1455	6.84
10	A	1471	1448	6.35
11	A	1452	1430	2.70
12	A	1448	1426	2.51
13	A	1387	1366	5.16
14	A	1359	1339	12.53
15	A	1350	1329	2.61
16	A	1276	1257	2.51
17	A	1260	1240	6.86
18	A	1153	1135	4.06
19	A	1088	1071	3.08
20	A	1039	1023	12.02
21	A	967	952	11.07
22	A	907	893	28.30
23	A	848	835	3.74
24	A	784	772	87.02
25	A	720	709	197.21
26	A	535	526	87.53
27	A	417	411	53.04
28	A	358	353	0.68
29	A	281	277	2.44
30	A	233	230	0.74
31	A	183	181	0.29
32	A	98	97	0.81
33	A	63	62	0.14

Unscaled Zero Point Vibrational Energy (zpe) 22469.2 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 22125.4 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 B97D3/aug-cc-pVTZ

A	B	C
0.24416	0.06777	0.05768

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.770	1.186	0.049
C2	1.785	-0.322	-0.202
C3	0.538	-1.037	0.309
O4	-0.634	-0.634	-0.430
N5	-1.521	0.183	0.422
O6	-2.460	0.545	-0.171
H7	2.692	1.651	-0.313
H8	1.678	1.408	1.118
H9	0.932	1.664	-0.466
H10	1.898	-0.530	-1.273
H11	2.649	-0.780	0.298
H12	0.622	-2.121	0.179
H13	0.367	-0.822	1.372

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5291	2.5548	3.0531	3.4607	4.2845	1.0943	1.0957	1.0940	2.1691	2.1677	3.5033	2.7843
C2	1.5291		1.5253	2.4496	3.4020	4.3332	2.1749	2.1785	2.1783	1.0964	1.0980	2.1757	2.1767
C3	2.5548	1.5253		1.4429	2.3959	3.4240	3.5004	2.8155	2.8376	2.1470	2.1265	1.0954	1.0975
O4	3.0531	2.4496	1.4429		1.4762	2.1892	4.0373	3.4505	2.7811	2.6707	3.3658	2.0396	2.0693
N5	3.4607	3.4020	2.3959	1.4762		1.1685	4.5218	3.4949	2.9995	3.8818	4.2814	3.1561	2.3400
O6	4.2845	4.3332	3.4240	2.1892	1.1685		5.2719	4.4191	3.5840	4.6221	5.2992	4.0906	3.4989
H7	1.0943	2.1749	3.5004	4.0373	4.5218	5.2719		1.7709	1.7674	2.5114	2.5070	4.3312	3.7898
H8	1.0957	2.1785	2.8155	3.4505	3.4949	4.4191	1.7709		1.7694	3.0846	2.5299	3.8010	2.5987
H9	1.0940	2.1783	2.8376	2.7811	2.9995	3.5840	1.7674	1.7694		2.5292	3.0833	3.8525	3.1429
H10	2.1691	1.0964	2.1470	2.6707	3.8818	4.6221	2.5114	3.0846	2.5292		1.7589	2.5040	3.0698
H11	2.1677	1.0980	2.1265	3.3658	4.2814	5.2992	2.5070	2.5299	3.0833	1.7589		2.4335	2.5226
H12	3.5033	2.1757	1.0954	2.0396	3.1561	4.0906	4.3312	3.8010	3.8525	2.5040	2.4335		1.7821
H13	2.7843	2.1767	1.0975	2.0693	2.3400	3.4989	3.7898	2.5987	3.1429	3.0698	2.5226	1.7821

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	113.527	C1	C2	H10	110.326
C1	C2	H11	110.120	C2	C1	H7	110.912
C2	C1	H8	111.110	C2	C1	H9	111.196
C2	C3	O4	111.202	C2	C3	H12	111.177
C2	C3	H13	111.123	C3	C2	H10	108.848
C3	C2	H11	107.185	C3	O4	N5	110.315
O4	C3	H12	106.128	O4	C3	H13	108.317
O4	N5	O6	111.207	H7	C1	H8	107.922
H7	C1	H9	107.736	H8	C1	H9	107.812
H10	C2	H11	106.553	H12	C3	H13	108.712

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.502
2	C	-0.077
3	C	0.190
4	O	-0.349
5	N	0.181
6	O	-0.374
7	H	0.079
8	H	0.167
9	H	0.200
10	H	0.082
11	H	0.081
12	H	0.054
13	H	0.267

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

	x	y	z	Total
	2.142	-0.614	0.735	2.346
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.152	0.029	-0.738
y	0.029	-35.508	-1.001
z	-0.738	-1.001	-37.307

Traceless
	x	y	z
x	-1.744	0.029	-0.738
y	0.029	2.222	-1.001
z	-0.738	-1.001	-0.477

Polar
3z²-r²	-0.955
x²-y²	-2.644
xy	0.029
xz	-0.738
yz	-1.001

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

	x	y	z
x	11.192	-1.154	-0.042
y	-1.154	8.588	0.067
z	-0.042	0.067	7.503

<r²> (average value of r²) Å²

<r²>	196.524
(<r²>)^1/2	14.019

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

using model chemistry: B97D3/aug-cc-pVTZ

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: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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