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/6-311G**

	hartrees
Energy at 0K	-321.826490
Energy at 298.15K	-321.835655
HF Energy	-321.826490
Nuclear repulsion energy	238.215667

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	2938	50.09
2	A'	3191	2899	55.43
3	A'	3183	2891	9.27
4	A'	3160	2871	28.15
5	A'	2012	1828	264.90
6	A'	1651	1500	11.77
7	A'	1629	1480	3.90
8	A'	1611	1464	1.32
9	A'	1567	1423	21.47
10	A'	1541	1400	6.43
11	A'	1455	1322	11.85
12	A'	1274	1157	19.50
13	A'	1198	1088	147.49
14	A'	1119	1017	483.71
15	A'	1111	1009	76.46
16	A'	977	888	3.95
17	A'	778	707	2.71
18	A'	442	402	1.96
19	A'	383	348	0.16
20	A'	172	156	0.95
21	A"	3247	2950	103.82
22	A"	3221	2926	12.09
23	A"	3203	2910	4.06
24	A"	1617	1469	6.92
25	A"	1432	1301	0.41
26	A"	1384	1257	1.27
27	A"	1292	1174	2.04
28	A"	966	878	1.34
29	A"	819	744	1.00
30	A"	252	229	0.01
31	A"	212	193	0.60
32	A"	109	99	2.89
33	A"	49	45	0.06

Unscaled Zero Point Vibrational Energy (zpe) 24744.5 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 22480.3 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 HF/6-311G**

A	B	C
0.74925	0.04649	0.04486

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.010	2.097	0.000
C2	-1.513	0.652	0.000
C3	0.000	0.577	0.000
O4	0.361	-0.798	0.000
N5	1.685	-0.964	0.000
O6	1.979	-2.073	0.000
H7	-3.094	2.128	0.000
H8	-1.664	2.635	0.878
H9	-1.664	2.635	-0.878
H10	-1.889	0.126	-0.872
H11	-1.889	0.126	0.872
H12	0.417	1.053	0.881
H13	0.417	1.053	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5275	2.5205	3.7423	4.7980	5.7704	1.0846	1.0867	1.0867	2.1584	2.1584	2.7847	2.7847
C2	1.5275		1.5154	2.3704	3.5833	4.4296	2.1629	2.1736	2.1736	1.0858	1.0858	2.1591	2.1591
C3	2.5205	1.5154		1.4212	2.2826	3.3066	3.4618	2.7889	2.7889	2.1289	2.1289	1.0848	1.0848
O4	3.7423	2.3704	1.4212		1.3337	2.0593	4.5284	4.0816	4.0816	2.5845	2.5845	2.0510	2.0510
N5	4.7980	3.5833	2.2826	1.3337		1.1474	5.6922	4.9936	4.9936	3.8367	3.8367	2.5402	2.5402
O6	5.7704	4.4296	3.3066	2.0593	1.1474		6.5868	6.0169	6.0169	4.5338	4.5338	3.6040	3.6040
H7	1.0846	2.1629	3.4618	4.5284	5.6922	6.5868		1.7532	1.7532	2.4945	2.4945	3.7761	3.7761
H8	1.0867	2.1736	2.7889	4.0816	4.9936	6.0169	1.7532		1.7568	3.0674	2.5186	2.6135	3.1505
H9	1.0867	2.1736	2.7889	4.0816	4.9936	6.0169	1.7532	1.7568		2.5186	3.0674	3.1505	2.6135
H10	2.1584	1.0858	2.1289	2.5845	3.8367	4.5338	2.4945	3.0674	2.5186		1.7449	3.0412	2.4850
H11	2.1584	1.0858	2.1289	2.5845	3.8367	4.5338	2.4945	2.5186	3.0674	1.7449		2.4850	3.0412
H12	2.7847	2.1591	1.0848	2.0510	2.5402	3.6040	3.7761	2.6135	3.1505	3.0412	2.4850		1.7617
H13	2.7847	2.1591	1.0848	2.0510	2.5402	3.6040	3.7761	3.1505	2.6135	2.4850	3.0412	1.7617

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	111.855	C1	C2	H10	110.222
C1	C2	H11	110.222	C2	C1	H7	110.648
C2	C1	H8	111.380	C2	C1	H9	111.380
C2	C3	O4	107.598	C2	C3	H12	111.191
C2	C3	H13	111.191	C3	C2	H10	108.732
C3	C2	H11	108.732	C3	O4	N5	111.860
O4	C3	H12	109.120	O4	C3	H13	109.120
O4	N5	O6	111.975	H7	C1	H8	107.700
H7	C1	H9	107.700	H8	C1	H9	107.865
H10	C2	H11	106.933	H12	C3	H13	108.581

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.253
2	C	-0.228
3	C	0.125
4	O	-0.383
5	N	0.318
6	O	-0.269
7	H	0.104
8	H	0.091
9	H	0.091
10	H	0.108
11	H	0.108
12	H	0.095
13	H	0.095

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

	x	y	z	Total
	-1.561	2.775	0.000	3.184
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.566	2.323	0.000
y	2.323	-40.620	0.000
z	0.000	0.000	-34.705

Traceless
	x	y	z
x	-0.904	2.323	0.000
y	2.323	-3.984	0.000
z	0.000	0.000	4.888

Polar
3z²-r²	9.776
x²-y²	2.054
xy	2.323
xz	0.000
yz	0.000

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

	x	y	z
x	7.444	-1.735	0.000
y	-1.735	7.773	0.000
z	0.000	0.000	5.442

<r²> (average value of r²) Å²

<r²>	238.713
(<r²>)^1/2	15.450

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-321.826647
Energy at 298.15K	-321.835933
HF Energy	-321.826647
Nuclear repulsion energy	242.424473

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	2951	51.58
2	A	3242	2946	62.96
3	A	3224	2929	55.70
4	A	3205	2912	26.12
5	A	3192	2900	23.60
6	A	3171	2881	16.14
7	A	3163	2873	36.97
8	A	2012	1828	257.71
9	A	1648	1497	8.28
10	A	1625	1476	9.57
11	A	1613	1465	7.99
12	A	1600	1454	1.45
13	A	1554	1412	26.21
14	A	1544	1402	3.34
15	A	1499	1361	2.87
16	A	1420	1290	2.69
17	A	1388	1261	4.08
18	A	1291	1173	20.29
19	A	1255	1140	18.38
20	A	1180	1072	137.80
21	A	1116	1014	516.45
22	A	1101	1000	19.57
23	A	997	906	1.42
24	A	941	855	0.09
25	A	855	777	5.32
26	A	718	652	1.60
27	A	517	470	0.76
28	A	357	324	0.61
29	A	293	266	0.47
30	A	211	192	0.58
31	A	193	175	0.31
32	A	125	113	2.26
33	A	47	43	0.51

Unscaled Zero Point Vibrational Energy (zpe) 24771.6 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 22505.0 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/6-311G**

A	B	C
0.34981	0.05862	0.05341

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

Geometric Data calculated at HF/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.193	-0.903	0.178
C2	-1.729	0.465	-0.318
C3	-0.377	0.886	0.226
O4	0.592	-0.035	-0.268
N5	1.777	0.193	0.300
O6	2.519	-0.557	-0.144
H7	-3.171	-1.146	-0.225
H8	-2.268	-0.920	1.263
H9	-1.502	-1.681	-0.123
H10	-1.685	0.475	-1.403
H11	-2.446	1.229	-0.025
H12	-0.106	1.880	-0.110
H13	-0.358	0.862	1.309

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5277	2.5496	2.9512	4.1206	4.7361	1.0853	1.0871	1.0834	2.1584	2.1567	3.4904	2.7865
C2	1.5277		1.5167	2.3751	3.5708	4.3732	2.1642	2.1699	2.1668	1.0861	1.0876	2.1631	2.1649
C3	2.5496	1.5167		1.4257	2.2643	3.2573	3.4838	2.8130	2.8240	2.1288	2.1114	1.0832	1.0839
O4	2.9512	2.3751	1.4257		1.3343	2.0005	3.9237	3.3626	2.6669	2.5946	3.2992	2.0443	2.0486
N5	4.1206	3.5708	2.2643	1.3343		1.1455	5.1530	4.3045	3.8004	3.8687	4.3599	2.5608	2.4541
O6	4.7361	4.3732	3.2573	2.0005	1.1455		5.7212	5.0030	4.1751	4.5082	5.2777	3.5820	3.5221
H7	1.0853	2.1642	3.4838	3.9237	5.1530	5.7212		1.7548	1.7556	2.4949	2.4917	4.3084	3.7818
H8	1.0871	2.1699	2.8130	3.3626	4.3045	5.0030	1.7548		1.7569	3.0648	2.5115	3.7944	2.6132
H9	1.0834	2.1668	2.8240	2.6669	3.8004	4.1751	1.7556	1.7569		2.5137	3.0608	3.8242	3.1351
H10	2.1584	1.0861	2.1288	2.5946	3.8687	4.5082	2.4949	3.0648	2.5137		1.7460	2.4777	3.0444
H11	2.1567	1.0876	2.1114	3.2992	4.3599	5.2777	2.4917	2.5115	3.0608	1.7460		2.4298	2.5044
H12	3.4904	2.1631	1.0832	2.0443	2.5608	3.5820	4.3084	3.7944	3.8242	2.4777	2.4298		1.7640
H13	2.7865	2.1649	1.0839	2.0486	2.4541	3.5221	3.7818	2.6132	3.1351	3.0444	2.5044	1.7640

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	113.745	C1	C2	H10	110.183
C1	C2	H11	109.963	C2	C1	H7	110.697
C2	C1	H8	111.044	C2	C1	H9	111.020
C2	C3	O4	107.607	C2	C3	H12	111.515
C2	C3	H13	111.615	C3	C2	H10	108.618
C3	C2	H11	107.181	C3	O4	N5	110.204
O4	C3	H12	108.367	O4	C3	H13	108.664
O4	N5	O6	107.311	H7	C1	H8	107.760
H7	C1	H9	108.104	H8	C1	H9	108.088
H10	C2	H11	106.883	H12	C3	H13	108.973

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.243
2	C	-0.230
3	C	0.100
4	O	-0.381
5	N	0.320
6	O	-0.268
7	H	0.097
8	H	0.084
9	H	0.114
10	H	0.110
11	H	0.097
12	H	0.103
13	H	0.098

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

	x	y	z	Total
	-2.572	1.525	0.636	3.057
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.476	0.910	0.266
y	0.910	-35.699	-0.819
z	0.266	-0.819	-36.035

Traceless
	x	y	z
x	-4.609	0.910	0.266
y	0.910	2.557	-0.819
z	0.266	-0.819	2.052

Polar
3z²-r²	4.105
x²-y²	-4.777
xy	0.910
xz	0.266
yz	-0.819

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

	x	y	z
x	8.592	-0.622	-0.084
y	-0.622	6.316	0.133
z	-0.084	0.133	5.637

<r²> (average value of r²) Å²

<r²>	208.346
(<r²>)^1/2	14.434

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

using model chemistry: HF/6-311G**

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/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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