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 HF/Def2TZVPP

	hartrees
Energy at 0K	-321.878450
Energy at 298.15K	-321.887603
HF Energy	-321.878450
Nuclear repulsion energy	238.494517

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	2928	46.33
2	A'	3187	2888	56.11
3	A'	3177	2879	7.46
4	A'	3159	2864	25.50
5	A'	1983	1798	265.75
6	A'	1650	1495	11.30
7	A'	1629	1477	3.19
8	A'	1611	1461	1.56
9	A'	1562	1416	21.49
10	A'	1542	1397	4.14
11	A'	1457	1321	12.59
12	A'	1267	1149	16.57
13	A'	1192	1080	131.21
14	A'	1111	1007	171.28
15	A'	1103	999	426.88
16	A'	976	885	6.05
17	A'	779	706	3.90
18	A'	443	401	1.74
19	A'	383	347	0.12
20	A'	173	157	0.84
21	A"	3241	2937	93.85
22	A"	3216	2915	11.19
23	A"	3197	2897	1.80
24	A"	1617	1465	6.49
25	A"	1432	1298	0.24
26	A"	1383	1253	0.89
27	A"	1294	1173	1.68
28	A"	967	877	0.96
29	A"	817	740	1.12
30	A"	250	227	0.02
31	A"	212	192	0.57
32	A"	110	99	2.39
33	A"	49	45	0.01

Unscaled Zero Point Vibrational Energy (zpe) 24697.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 22385.6 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 HF/Def2TZVPP

A	B	C
0.75233	0.04656	0.04493

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.994	2.108	0.000
C2	-1.511	0.662	0.000
C3	0.000	0.574	0.000
O4	0.355	-0.802	0.000
N5	1.675	-0.973	0.000
O6	1.972	-2.081	0.000
H7	-3.076	2.149	0.000
H8	-1.643	2.641	0.877
H9	-1.643	2.641	-0.877
H10	-1.891	0.141	-0.871
H11	-1.891	0.141	0.871
H12	0.418	1.048	0.879
H13	0.418	1.048	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5243	2.5156	3.7394	4.7908	5.7689	1.0824	1.0843	1.0843	2.1534	2.1534	2.7778	2.7778
C2	1.5243		1.5136	2.3716	3.5809	4.4340	2.1582	2.1686	2.1686	1.0836	1.0836	2.1551	2.1551
C3	2.5156	1.5136		1.4212	2.2802	3.3078	3.4552	2.7823	2.7823	2.1267	2.1267	1.0826	1.0826
O4	3.7394	2.3716	1.4212		1.3310	2.0624	4.5247	4.0762	4.0762	2.5868	2.5868	2.0490	2.0490
N5	4.7908	3.5809	2.2802	1.3310		1.1472	5.6843	4.9841	4.9841	3.8361	3.8361	2.5368	2.5368
O6	5.7689	4.4340	3.3078	2.0624	1.1472		6.5859	6.0119	6.0119	4.5414	4.5414	3.6025	3.6025
H7	1.0824	2.1582	3.4552	4.5247	5.6843	6.5859		1.7499	1.7499	2.4883	2.4883	3.7673	3.7673
H8	1.0843	2.1686	2.7823	4.0762	4.9841	6.0119	1.7499		1.7532	3.0603	2.5124	2.6057	3.1419
H9	1.0843	2.1686	2.7823	4.0762	4.9841	6.0119	1.7499	1.7532		2.5124	3.0603	3.1419	2.6057
H10	2.1534	1.0836	2.1267	2.5868	3.8361	4.5414	2.4883	3.0603	2.5124		1.7415	3.0362	2.4813
H11	2.1534	1.0836	2.1267	2.5868	3.8361	4.5414	2.4883	2.5124	3.0603	1.7415		2.4813	3.0362
H12	2.7778	2.1551	1.0826	2.0490	2.5368	3.6025	3.7673	2.6057	3.1419	3.0362	2.4813		1.7580
H13	2.7778	2.1551	1.0826	2.0490	2.5368	3.6025	3.7673	3.1419	2.6057	2.4813	3.0362	1.7580

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	111.798	C1	C2	H10	110.178
C1	C2	H11	110.178	C2	C1	H7	110.635
C2	C1	H8	111.349	C2	C1	H9	111.349
C2	C3	O4	107.777	C2	C3	H12	111.129
C2	C3	H13	111.129	C3	C2	H10	108.805
C3	C2	H11	108.805	C3	O4	N5	111.844
O4	C3	H12	109.097	O4	C3	H13	109.097
O4	N5	O6	112.443	H7	C1	H8	107.731
H7	C1	H9	107.731	H8	C1	H9	107.885
H10	C2	H11	106.939	H12	C3	H13	108.572

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.195
2	C	-0.019
3	C	0.096
4	O	-0.221
5	N	0.273
6	O	-0.305
7	H	0.069
8	H	0.053
9	H	0.053
10	H	0.043
11	H	0.043
12	H	0.055
13	H	0.055

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

	x	y	z	Total
	-1.670	2.738	0.000	3.207
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.615	2.271	0.000
y	2.271	-40.497	0.000
z	0.000	0.000	-34.735

Traceless
	x	y	z
x	-0.998	2.271	0.000
y	2.271	-3.822	0.000
z	0.000	0.000	4.820

Polar
3z²-r²	9.641
x²-y²	1.882
xy	2.271
xz	0.000
yz	0.000

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

	x	y	z
x	8.078	-1.779	0.000
y	-1.779	8.379	0.000
z	0.000	0.000	5.985

<r²> (average value of r²) Å²

<r²>	238.342
(<r²>)^1/2	15.438

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-321.878235
Energy at 298.15K	-321.887499
HF Energy	-321.878235
Nuclear repulsion energy	242.481855

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	2938	47.87
2	A	3236	2933	58.21
3	A	3220	2918	49.76
4	A	3200	2900	27.86
5	A	3186	2888	19.61
6	A	3167	2871	12.97
7	A	3162	2866	35.05
8	A	1982	1797	258.50
9	A	1647	1493	8.23
10	A	1625	1472	8.82
11	A	1613	1462	7.63
12	A	1602	1452	1.18
13	A	1552	1406	23.78
14	A	1542	1398	4.86
15	A	1502	1361	3.55
16	A	1419	1286	2.77
17	A	1385	1255	2.83
18	A	1289	1168	16.16
19	A	1254	1136	14.38
20	A	1176	1066	122.43
21	A	1104	1000	498.62
22	A	1099	996	77.53
23	A	998	904	1.21
24	A	939	851	0.22
25	A	855	775	6.45
26	A	717	650	1.90
27	A	517	469	0.64
28	A	355	322	0.60
29	A	293	265	0.38
30	A	207	188	0.37
31	A	194	176	0.25
32	A	123	111	1.72
33	A	48	43	0.33

Unscaled Zero Point Vibrational Energy (zpe) 24722.6 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 22408.6 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 HF/Def2TZVPP

A	B	C
0.35679	0.05815	0.05313

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.837	1.124	0.070
C2	1.746	-0.370	-0.212
C3	0.468	-1.012	0.289
O4	-0.661	-0.503	-0.414
N5	-1.514	0.146	0.418
O6	-2.402	0.548	-0.171
H7	2.772	1.527	-0.298
H8	1.784	1.327	1.134
H9	1.033	1.664	-0.414
H10	1.835	-0.554	-1.276
H11	2.574	-0.887	0.264
H12	0.479	-2.078	0.115
H13	0.325	-0.835	1.346

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5229	2.5465	3.0198	3.5082	4.2849	1.0827	1.0848	1.0824	2.1516	2.1512	3.4786	2.7848
C2	1.5229		1.5157	2.4192	3.3605	4.2493	2.1581	2.1659	2.1646	1.0843	1.0859	2.1521	2.1595
C3	2.5465	1.5157		1.4231	2.2986	3.2987	3.4784	2.8139	2.8232	2.1277	2.1102	1.0805	1.0813
O4	3.0198	2.4192	1.4231		1.3569	2.0487	3.9897	3.4239	2.7500	2.6408	3.3273	2.0149	2.0440
N5	3.5082	3.3605	2.2986	1.3569		1.1395	4.5598	3.5760	3.0795	3.8179	4.2194	3.0016	2.2812
O6	4.2849	4.2493	3.2987	2.0487	1.1395		5.2676	4.4540	3.6198	4.5156	5.1976	3.9092	3.4135
H7	1.0827	2.1581	3.4784	3.9897	4.5598	5.2676		1.7514	1.7485	2.4834	2.4869	4.2925	3.7781
H8	1.0848	2.1659	2.8139	3.4239	3.5760	4.4540	1.7514		1.7535	3.0581	2.5067	3.7865	2.6175
H9	1.0824	2.1646	2.8232	2.7500	3.0795	3.6198	1.7485	1.7535		2.5114	3.0567	3.8194	3.1375
H10	2.1516	1.0843	2.1277	2.6408	3.8179	4.5156	2.4834	3.0581	2.5114		1.7409	2.4690	3.0389
H11	2.1512	1.0859	2.1102	3.3273	4.2194	5.1976	2.4869	2.5067	3.0567	1.7409		2.4144	2.4964
H12	3.4786	2.1521	1.0805	2.0149	3.0016	3.9092	4.2925	3.7865	3.8194	2.4690	2.4144		1.7558
H13	2.7848	2.1595	1.0813	2.0440	2.2812	3.4135	3.7781	2.6175	3.1375	3.0389	2.4964	1.7558

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	113.868	C1	C2	H10	110.094
C1	C2	H11	109.959	C2	C1	H7	110.702
C2	C1	H8	111.207	C2	C1	H9	111.245
C2	C3	O4	110.774	C2	C3	H12	110.864
C2	C3	H13	111.416	C3	C2	H10	108.704
C3	C2	H11	107.252	C3	O4	N5	111.522
O4	C3	H12	106.371	O4	C3	H13	108.631
O4	N5	O6	110.000	H7	C1	H8	107.803
H7	C1	H9	107.718	H8	C1	H9	108.016
H10	C2	H11	106.680	H12	C3	H13	108.618

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.181
2	C	-0.029
3	C	0.088
4	O	-0.227
5	N	0.270
6	O	-0.306
7	H	0.063
8	H	0.044
9	H	0.076
10	H	0.042
11	H	0.033
12	H	0.067
13	H	0.059

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

	x	y	z	Total
	2.669	-1.463	0.544	3.092
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.480	0.771	-0.211
y	0.771	-35.823	0.801
z	-0.211	0.801	-35.938

Traceless
	x	y	z
x	-4.600	0.771	-0.211
y	0.771	2.386	0.801
z	-0.211	0.801	2.213

Polar
3z²-r²	4.427
x²-y²	-4.658
xy	0.771
xz	-0.211
yz	0.801

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

	x	y	z
x	9.237	-0.532	0.071
y	-0.532	6.895	-0.117
z	0.071	-0.117	6.179

<r²> (average value of r²) Å²

<r²>	209.192
(<r²>)^1/2	14.463

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

using model chemistry: HF/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: HF/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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