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 HF/6-31G(2df,p)

	hartrees
Energy at 0K	-321.777701
Energy at 298.15K	-321.786843
HF Energy	-321.777701
Nuclear repulsion energy	238.268843

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	2938	41.12
2	A'	3190	2888	59.52
3	A'	3184	2884	1.78
4	A'	3167	2867	23.39
5	A'	1998	1809	237.69
6	A'	1649	1493	10.29
7	A'	1629	1475	2.52
8	A'	1612	1459	0.90
9	A'	1562	1415	22.68
10	A'	1541	1395	3.81
11	A'	1453	1315	14.48
12	A'	1271	1151	16.18
13	A'	1196	1083	157.27
14	A'	1122	1016	474.64
15	A'	1108	1004	38.93
16	A'	976	883	3.20
17	A'	779	706	3.61
18	A'	443	401	1.99
19	A'	383	347	0.11
20	A'	172	155	0.77
21	A"	3250	2943	97.51
22	A"	3228	2923	3.48
23	A"	3211	2907	1.67
24	A"	1618	1465	5.51
25	A"	1428	1293	0.19
26	A"	1380	1250	0.84
27	A"	1294	1172	1.63
28	A"	962	872	1.09
29	A"	812	736	1.11
30	A"	251	228	0.01
31	A"	215	194	0.53
32	A"	111	100	2.26
33	A"	43	39	0.02

Unscaled Zero Point Vibrational Energy (zpe) 24739.7 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 22401.8 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 HF/6-31G(2df,p)

A	B	C
0.74820	0.04655	0.04491

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.007	2.098	0.000
C2	-1.514	0.652	0.000
C3	0.000	0.572	0.000
O4	0.359	-0.801	0.000
N5	1.682	-0.960	0.000
O6	1.980	-2.070	0.000
H7	-3.091	2.132	0.000
H8	-1.659	2.634	0.878
H9	-1.659	2.634	-0.878
H10	-1.892	0.126	-0.872
H11	-1.892	0.126	0.872
H12	0.417	1.051	0.880
H13	0.417	1.051	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5276	2.5210	3.7415	4.7918	5.7681	1.0845	1.0866	1.0866	2.1586	2.1586	2.7832	2.7832
C2	1.5276		1.5165	2.3705	3.5800	4.4296	2.1626	2.1731	2.1731	1.0860	1.0860	2.1597	2.1597
C3	2.5210	1.5165		1.4192	2.2756	3.3022	3.4623	2.7882	2.7882	2.1306	2.1306	1.0851	1.0851
O4	3.7415	2.3705	1.4192		1.3327	2.0591	4.5280	4.0794	4.0794	2.5860	2.5860	2.0511	2.0511
N5	4.7918	3.5800	2.2756	1.3327		1.1494	5.6873	4.9853	4.9853	3.8362	3.8362	2.5339	2.5339
O6	5.7681	4.4296	3.3022	2.0591	1.1494		6.5860	6.0121	6.0121	4.5365	4.5365	3.6001	3.6001
H7	1.0845	2.1626	3.4623	4.5280	5.6873	6.5860		1.7537	1.7537	2.4940	2.4940	3.7748	3.7748
H8	1.0866	2.1731	2.7882	4.0794	4.9853	6.0121	1.7537		1.7565	3.0672	2.5185	2.6106	3.1474
H9	1.0866	2.1731	2.7882	4.0794	4.9853	6.0121	1.7537	1.7565		2.5185	3.0672	3.1474	2.6106
H10	2.1586	1.0860	2.1306	2.5860	3.8362	4.5365	2.4940	3.0672	2.5185		1.7447	3.0425	2.4872
H11	2.1586	1.0860	2.1306	2.5860	3.8362	4.5365	2.4940	2.5185	3.0672	1.7447		2.4872	3.0425
H12	2.7832	2.1597	1.0851	2.0511	2.5339	3.6001	3.7748	2.6106	3.1474	3.0425	2.4872		1.7599
H13	2.7832	2.1597	1.0851	2.0511	2.5339	3.6001	3.7748	3.1474	2.6106	2.4872	3.0425	1.7599

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	111.820	C1	C2	H10	110.220
C1	C2	H11	110.220	C2	C1	H7	110.622
C2	C1	H8	111.346	C2	C1	H9	111.346
C2	C3	O4	107.651	C2	C3	H12	111.141
C2	C3	H13	111.141	C3	C2	H10	108.775
C3	C2	H11	108.775	C3	O4	N5	111.526
O4	C3	H12	109.251	O4	C3	H13	109.251
O4	N5	O6	111.903	H7	C1	H8	107.754
H7	C1	H9	107.754	H8	C1	H9	107.858
H10	C2	H11	106.887	H12	C3	H13	108.376

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.427
2	C	-0.244
3	C	0.014
4	O	-0.436
5	N	0.428
6	O	-0.320
7	H	0.147
8	H	0.138
9	H	0.138
10	H	0.143
11	H	0.143
12	H	0.138
13	H	0.138

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

	x	y	z	Total
	-1.635	2.641	0.000	3.107
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.225	2.242	0.000
y	2.242	-39.788	0.000
z	0.000	0.000	-34.518

Traceless
	x	y	z
x	-1.073	2.242	0.000
y	2.242	-3.416	0.000
z	0.000	0.000	4.489

Polar
3z²-r²	8.978
x²-y²	1.563
xy	2.242
xz	0.000
yz	0.000

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

	x	y	z
x	7.497	-1.689	0.000
y	-1.689	7.645	0.000
z	0.000	0.000	5.569

<r²> (average value of r²) Å²

<r²>	238.197
(<r²>)^1/2	15.434

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-321.777754
Energy at 298.15K	-321.787007
HF Energy	-321.777754
Nuclear repulsion energy	242.453390

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	2950	42.10
2	A	3245	2939	66.23
3	A	3234	2929	34.45
4	A	3212	2909	20.09
5	A	3192	2891	29.40
6	A	3175	2875	12.60
7	A	3170	2870	32.47
8	A	1998	1810	232.09
9	A	1646	1490	7.41
10	A	1626	1472	7.28
11	A	1614	1462	6.03
12	A	1601	1450	1.11
13	A	1551	1404	25.95
14	A	1542	1396	5.16
15	A	1499	1357	4.37
16	A	1417	1283	2.39
17	A	1383	1252	3.55
18	A	1292	1170	18.17
19	A	1254	1136	15.71
20	A	1178	1067	152.83
21	A	1119	1014	476.71
22	A	1097	993	8.21
23	A	995	901	1.17
24	A	940	851	0.04
25	A	852	772	6.09
26	A	718	650	1.80
27	A	518	469	0.70
28	A	357	323	0.70
29	A	291	264	0.39
30	A	213	193	0.50
31	A	192	174	0.23
32	A	124	112	1.71
33	A	40	36	0.30

Unscaled Zero Point Vibrational Energy (zpe) 24770.3 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 22429.5 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/6-31G(2df,p)

A	B	C
0.34980	0.05865	0.05346

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.195	-0.901	0.179
C2	-1.728	0.467	-0.317
C3	-0.373	0.883	0.225
O4	0.592	-0.038	-0.272
N5	1.773	0.194	0.302
O6	2.518	-0.556	-0.144
H7	-3.174	-1.140	-0.222
H8	-2.266	-0.919	1.263
H9	-1.507	-1.681	-0.126
H10	-1.686	0.478	-1.403
H11	-2.441	1.232	-0.021
H12	-0.101	1.878	-0.108
H13	-0.352	0.859	1.309

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5281	2.5507	2.9521	4.1181	4.7362	1.0851	1.0868	1.0835	2.1589	2.1570	3.4914	2.7876
C2	1.5281		1.5178	2.3750	3.5661	4.3709	2.1642	2.1696	2.1679	1.0862	1.0874	2.1639	2.1657
C3	2.5507	1.5178		1.4239	2.2556	3.2506	3.4848	2.8127	2.8261	2.1304	2.1118	1.0836	1.0840
O4	2.9521	2.3750	1.4239		1.3334	1.9983	3.9249	3.3618	2.6699	2.5957	3.2982	2.0440	2.0478
N5	4.1181	3.5661	2.2556	1.3334		1.1473	5.1511	4.2987	3.8025	3.8674	4.3524	2.5529	2.4438
O6	4.7362	4.3709	3.2506	1.9983	1.1473		5.7227	4.9998	4.1793	4.5091	5.2732	3.5757	3.5142
H7	1.0851	2.1642	3.4848	3.9249	5.1511	5.7227		1.7547	1.7555	2.4953	2.4915	4.3092	3.7823
H8	1.0868	2.1696	2.8127	3.3618	4.2987	4.9998	1.7547		1.7564	3.0648	2.5115	3.7937	2.6130
H9	1.0835	2.1679	2.8261	2.6699	3.8025	4.1793	1.7555	1.7564		2.5151	3.0615	3.8269	3.1375
H10	2.1589	1.0862	2.1304	2.5957	3.8674	4.5091	2.4953	3.0648	2.5151		1.7456	2.4796	3.0456
H11	2.1570	1.0874	2.1118	3.2982	4.3524	5.2732	2.4915	2.5115	3.0615	1.7456		2.4292	2.5042
H12	3.4914	2.1639	1.0836	2.0440	2.5529	3.5757	4.3092	3.7937	3.8269	2.4796	2.4292		1.7632
H13	2.7876	2.1657	1.0840	2.0478	2.4438	3.5142	3.7823	2.6130	3.1375	3.0456	2.5042	1.7632

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	113.737	C1	C2	H10	110.194
C1	C2	H11	109.974	C2	C1	H7	110.684
C2	C1	H8	111.012	C2	C1	H9	111.076
C2	C3	O4	107.631	C2	C3	H12	111.478
C2	C3	H13	111.595	C3	C2	H10	108.661
C3	C2	H11	107.149	C3	O4	N5	109.737
O4	C3	H12	108.450	O4	C3	H13	108.727
O4	N5	O6	107.091	H7	C1	H8	107.783
H7	C1	H9	108.102	H8	C1	H9	108.055
H10	C2	H11	106.856	H12	C3	H13	108.871

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.415
2	C	-0.250
3	C	-0.002
4	O	-0.433
5	N	0.432
6	O	-0.319
7	H	0.140
8	H	0.132
9	H	0.158
10	H	0.143
11	H	0.133
12	H	0.142
13	H	0.140

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

	x	y	z	Total
	-2.569	1.397	0.547	2.975
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.938	0.715	0.176
y	0.715	-35.308	-0.674
z	0.176	-0.674	-35.691

Traceless
	x	y	z
x	-4.438	0.715	0.176
y	0.715	2.506	-0.674
z	0.176	-0.674	1.933

Polar
3z²-r²	3.865
x²-y²	-4.630
xy	0.715
xz	0.176
yz	-0.674

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

	x	y	z
x	8.605	-0.545	-0.061
y	-0.545	6.297	0.088
z	-0.061	0.088	5.693

<r²> (average value of r²) Å²

<r²>	207.970
(<r²>)^1/2	14.421

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

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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