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 PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-323.406036
Energy at 298.15K
HF Energy	-323.406036
Nuclear repulsion energy	232.127614

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3050	3013	24.04
2	A'	2977	2941	40.01
3	A'	2969	2933	13.24
4	A'	2953	2918	21.44
5	A'	1698	1678	283.81
6	A'	1464	1446	13.32
7	A'	1451	1433	0.92
8	A'	1440	1423	3.08
9	A'	1367	1350	8.06
10	A'	1352	1335	11.45
11	A'	1284	1269	9.78
12	A'	1122	1109	3.46
13	A'	1037	1025	7.73
14	A'	1012	999	14.43
15	A'	902	891	52.11
16	A'	768	759	339.34
17	A'	595	588	128.27
18	A'	358	354	1.56
19	A'	334	330	8.80
20	A'	148	146	0.41
21	A"	3040	3003	51.01
22	A"	3016	2979	8.93
23	A"	2992	2956	6.32
24	A"	1451	1434	7.93
25	A"	1276	1260	0.00
26	A"	1221	1206	0.19
27	A"	1137	1124	0.38
28	A"	866	856	0.95
29	A"	737	728	2.80
30	A"	230	227	0.03
31	A"	211	208	0.90
32	A"	95	94	1.03
33	A"	68i	67i	0.06

Unscaled Zero Point Vibrational Energy (zpe) 22241.9 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 21972.8 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 PBEPBE/Def2TZVPP

A	B	C
0.71094	0.04437	0.04277

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.932	2.218	0.000
C2	-1.513	0.745	0.000
C3	0.000	0.590	0.000
O4	0.307	-0.823	0.000
N5	1.671	-1.061	0.000
O6	1.950	-2.210	0.000
H7	-3.024	2.312	0.000
H8	-1.552	2.742	0.888
H9	-1.552	2.742	-0.888
H10	-1.922	0.233	-0.883
H11	-1.922	0.233	0.883
H12	0.444	1.057	0.892
H13	0.444	1.057	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5310	2.5256	3.7758	4.8707	5.8885	1.0969	1.0988	1.0988	2.1718	2.1718	2.7906	2.7906
C2	1.5310		1.5209	2.4023	3.6602	4.5527	2.1771	2.1860	2.1860	1.0993	1.0993	2.1733	2.1733
C3	2.5256	1.5209		1.4465	2.3490	3.4128	3.4800	2.7975	2.7975	2.1454	2.1454	1.1001	1.1001
O4	3.7758	2.4023	1.4465		1.3845	2.1505	4.5745	4.1176	4.1176	2.6201	2.6201	2.0852	2.0852
N5	4.8707	3.6602	2.3490	1.3845		1.1832	5.7810	5.0631	5.0631	3.9199	3.9199	2.6044	2.6044
O6	5.8885	4.5527	3.4128	2.1505	1.1832		6.7229	6.1302	6.1302	4.6634	4.6634	3.7063	3.7063
H7	1.0969	2.1771	3.4800	4.5745	5.7810	6.7229		1.7725	1.7725	2.5128	2.5128	3.7950	3.7950
H8	1.0988	2.1860	2.7975	4.1176	5.0631	6.1302	1.7725		1.7753	3.0929	2.5362	2.6125	3.1610
H9	1.0988	2.1860	2.7975	4.1176	5.0631	6.1302	1.7725	1.7753		2.5362	3.0929	3.1610	2.6125
H10	2.1718	1.0993	2.1454	2.6201	3.9199	4.6634	2.5128	3.0929	2.5362		1.7653	3.0705	2.5058
H11	2.1718	1.0993	2.1454	2.6201	3.9199	4.6634	2.5128	2.5362	3.0929	1.7653		2.5058	3.0705
H12	2.7906	2.1733	1.1001	2.0852	2.6044	3.7063	3.7950	2.6125	3.1610	3.0705	2.5058		1.7838
H13	2.7906	2.1733	1.1001	2.0852	2.6044	3.7063	3.7950	3.1610	2.6125	2.5058	3.0705	1.7838

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	111.694	C1	C2	H10	110.235
C1	C2	H11	110.235	C2	C1	H7	110.794
C2	C1	H8	111.393	C2	C1	H9	111.393
C2	C3	O4	108.078	C2	C3	H12	111.015
C2	C3	H13	111.015	C3	C2	H10	108.859
C3	C2	H11	108.859	C3	O4	N5	112.119
O4	C3	H12	109.180	O4	C3	H13	109.180
O4	N5	O6	113.523	H7	C1	H8	107.656
H7	C1	H9	107.656	H8	C1	H9	107.773
H10	C2	H11	106.819	H12	C3	H13	108.343

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.261
2	C	-0.083
3	C	-0.050
4	O	-0.130
5	N	0.083
6	O	-0.118
7	H	0.088
8	H	0.080
9	H	0.080
10	H	0.072
11	H	0.072
12	H	0.084
13	H	0.084

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

	x	y	z	Total
	-1.223	2.226	0.000	2.540
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.833	1.007	0.000
y	1.007	-39.616	0.000
z	0.000	0.000	-35.240

Traceless
	x	y	z
x	-0.405	1.007	0.000
y	1.007	-3.079	0.000
z	0.000	0.000	3.484

Polar
3z²-r²	6.969
x²-y²	1.783
xy	1.007
xz	0.000
yz	0.000

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

	x	y	z
x	9.673	-2.600	0.000
y	-2.600	10.070	0.000
z	0.000	0.000	6.591

<r²> (average value of r²) Å²

<r²>	248.448
(<r²>)^1/2	15.762

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-323.408001
Energy at 298.15K	-323.416780
HF Energy	-323.408001
Nuclear repulsion energy	238.854322

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3050	3013	22.72
2	A	3042	3005	31.91
3	A	3011	2975	24.00
4	A	3000	2963	12.94
5	A	2973	2937	22.78
6	A	2965	2929	20.86
7	A	2955	2920	23.59
8	A	1706	1685	302.39
9	A	1454	1437	7.37
10	A	1448	1430	8.54
11	A	1429	1411	3.54
12	A	1425	1408	3.33
13	A	1364	1348	6.42
14	A	1338	1321	10.03
15	A	1329	1313	2.26
16	A	1259	1244	1.93
17	A	1241	1226	6.99
18	A	1140	1127	4.71
19	A	1080	1067	2.58
20	A	1048	1035	14.15
21	A	968	956	8.89
22	A	897	887	35.93
23	A	855	844	2.89
24	A	780	771	152.14
25	A	730	721	144.70
26	A	544	538	81.01
27	A	421	415	32.61
28	A	359	355	1.41
29	A	275	272	2.09
30	A	230	227	0.81
31	A	182	180	0.37
32	A	105	103	0.79
33	A	57	57	0.06

Unscaled Zero Point Vibrational Energy (zpe) 22328.5 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 22058.3 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 PBEPBE/Def2TZVPP

A	B	C
0.25365	0.06561	0.05670

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.842	1.154	0.061
C2	1.792	-0.351	-0.202
C3	0.515	-1.017	0.300
O4	-0.634	-0.547	-0.439
N5	-1.553	0.144	0.424
O6	-2.495	0.543	-0.167
H7	2.785	1.583	-0.304
H8	1.767	1.374	1.136
H9	1.019	1.674	-0.447
H10	1.900	-0.556	-1.278
H11	2.636	-0.853	0.297
H12	0.554	-2.106	0.154
H13	0.343	-0.807	1.368

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5290	2.5555	3.0450	3.5604	4.3861	1.0980	1.0997	1.0981	2.1724	2.1710	3.5066	2.7933
C2	1.5290		1.5244	2.4446	3.4379	4.3789	2.1772	2.1833	2.1813	1.1008	1.1018	2.1764	2.1841
C3	2.5555	1.5244		1.4443	2.3744	3.4221	3.5038	2.8252	2.8375	2.1493	2.1276	1.0999	1.1017
O4	3.0450	2.4446	1.4443		1.4369	2.1737	4.0298	3.4540	2.7681	2.6688	3.3657	2.0479	2.0698
N5	3.5604	3.4379	2.3744	1.4369		1.1815	4.6272	3.6109	3.1164	3.9119	4.3077	3.0943	2.3213
O6	4.3861	4.3789	3.4221	2.1737	1.1815		5.3829	4.5334	3.7024	4.6642	5.3379	4.0517	3.4971
H7	1.0980	2.1772	3.5038	4.0298	4.6272	5.3829		1.7758	1.7733	2.5114	2.5138	4.3356	3.8044
H8	1.0997	2.1833	2.8252	3.4540	3.6109	4.5334	1.7758		1.7761	3.0933	2.5334	3.8141	2.6153
H9	1.0981	2.1813	2.8375	2.7681	3.1164	3.7024	1.7733	1.7761		2.5370	3.0907	3.8556	3.1475
H10	2.1724	1.1008	2.1493	2.6688	3.9119	4.6642	2.5114	3.0933	2.5370		1.7641	2.5029	3.0802
H11	2.1710	1.1018	2.1276	3.3657	4.3077	5.3379	2.5138	2.5334	3.0907	1.7641		2.4346	2.5316
H12	3.5066	2.1764	1.0999	2.0479	3.0943	4.0517	4.3356	3.8141	3.8556	2.5029	2.4346		1.7905
H13	2.7933	2.1841	1.1017	2.0698	2.3213	3.4971	3.8044	2.6153	3.1475	3.0802	2.5316	1.7905

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	113.640	C1	C2	H10	110.337
C1	C2	H11	110.165	C2	C1	H7	110.882
C2	C1	H8	111.268	C2	C1	H9	111.200
C2	C3	O4	110.832	C2	C3	H12	111.031
C2	C3	H13	111.531	C3	C2	H10	108.847
C3	C2	H11	107.119	C3	O4	N5	110.993
O4	C3	H12	106.419	O4	C3	H13	108.012
O4	N5	O6	111.862	H7	C1	H8	107.804
H7	C1	H9	107.700	H8	C1	H9	107.826
H10	C2	H11	106.436	H12	C3	H13	108.830

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.253
2	C	-0.080
3	C	-0.032
4	O	-0.147
5	N	0.090
6	O	-0.121
7	H	0.085
8	H	0.075
9	H	0.086
10	H	0.069
11	H	0.059
12	H	0.099
13	H	0.070

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

	x	y	z	Total
	2.126	-0.688	0.676	2.335
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.322	0.201	-0.616
y	0.201	-35.447	-0.832
z	-0.616	-0.832	-37.424

Traceless
	x	y	z
x	-1.886	0.201	-0.616
y	0.201	2.425	-0.832
z	-0.616	-0.832	-0.539

Polar
3z²-r²	-1.078
x²-y²	-2.874
xy	0.201
xz	-0.616
yz	-0.832

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

	x	y	z
x	10.934	-1.171	-0.065
y	-1.171	8.084	0.010
z	-0.065	0.010	7.015

<r²> (average value of r²) Å²

<r²>	199.554
(<r²>)^1/2	14.126

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

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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