CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-311G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at HSEh1PBE/6-311G*

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-323.378317
Energy at 298.15K	-323.387363
HF Energy	-323.378317
Nuclear repulsion energy	242.567346

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 HSEh1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3010	32.93
2	A	3129	3002	48.63
3	A	3120	2994	25.01
4	A	3093	2968	16.17
5	A	3062	2938	29.24
6	A	3054	2931	31.03
7	A	3053	2930	12.88
8	A	1814	1740	263.45
9	A	1521	1460	11.38
10	A	1515	1454	11.97
11	A	1499	1439	2.96
12	A	1489	1429	3.63
13	A	1430	1372	8.90
14	A	1414	1357	9.53
15	A	1388	1332	1.10
16	A	1319	1266	5.78
17	A	1307	1254	9.00
18	A	1197	1148	9.09
19	A	1129	1083	11.14
20	A	1107	1062	26.87
21	A	1023	982	7.63
22	A	940	902	105.95
23	A	892	856	2.37
24	A	856	822	351.72
25	A	786	754	27.57
26	A	629	603	35.05
27	A	460	441	7.10
28	A	388	373	2.69
29	A	285	273	0.89
30	A	245	236	0.82
31	A	184	176	0.51
32	A	108	104	0.99
33	A	53	51	0.04

Unscaled Zero Point Vibrational Energy (zpe) 23312.5 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 22370.7 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 HSEh1PBE/6-311G*

A	B	C
0.25740	0.06855	0.05886

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.179	-0.918	0.180
C2	-1.752	0.459	-0.311
C3	-0.405	0.892	0.222
O4	0.573	-0.028	-0.288
N5	1.789	0.204	0.310
O6	2.562	-0.555	-0.142
H7	-3.160	-1.189	-0.218
H8	-2.245	-0.945	1.272
H9	-1.466	-1.683	-0.132
H10	-1.719	0.478	-1.405
H11	-2.484	1.215	-0.005
H12	-0.140	1.899	-0.112
H13	-0.374	0.862	1.316

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5232	2.5356	2.9305	4.1263	4.7668	1.0925	1.0943	1.0915	2.1624	2.1630	3.4899	2.7781
C2	1.5232		1.5125	2.3756	3.6042	4.4352	2.1693	2.1725	2.1678	1.0947	1.0958	2.1705	2.1695
C3	2.5356	1.5125		1.4363	2.3007	3.3211	3.4810	2.8042	2.8073	2.1321	2.1164	1.0933	1.0941
O4	2.9305	2.3756	1.4363		1.3752	2.0633	3.9100	3.3489	2.6303	2.5992	3.3120	2.0622	2.0644
N5	4.1263	3.6042	2.3007	1.3752		1.1741	5.1686	4.3032	3.7882	3.9144	4.4022	2.6025	2.4744
O6	4.7668	4.4352	3.3211	2.0633	1.1741		5.7582	5.0260	4.1833	4.5818	5.3494	3.6505	3.5714
H7	1.0925	2.1693	3.4810	3.9100	5.1686	5.7582		1.7658	1.7668	2.5034	2.5064	4.3202	3.7841
H8	1.0943	2.1725	2.8042	3.3489	4.3032	5.0260	1.7658		1.7672	3.0775	2.5214	3.7991	2.6013
H9	1.0915	2.1678	2.8073	2.6303	3.7882	4.1833	1.7668	1.7672		2.5208	3.0740	3.8190	3.1247
H10	2.1624	1.0947	2.1321	2.5992	3.9144	4.5818	2.5034	3.0775	2.5208		1.7566	2.4859	3.0588
H11	2.1630	1.0958	2.1164	3.3120	4.4022	5.3494	2.5064	2.5214	3.0740	1.7566		2.4435	2.5141
H12	3.4899	2.1705	1.0933	2.0622	2.6025	3.6505	4.3202	3.7991	3.8190	2.4859	2.4435		1.7799
H13	2.7781	2.1695	1.0941	2.0644	2.4744	3.5714	3.7841	2.6013	3.1247	3.0588	2.5141	1.7799

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	113.287	C1	C2	H10	110.310
C1	C2	H11	110.298	C2	C1	H7	110.999
C2	C1	H8	111.145	C2	C1	H9	110.937
C2	C3	O4	107.307	C2	C3	H12	111.797
C2	C3	H13	111.664	C3	C2	H10	108.662
C3	C2	H11	107.395	C3	O4	N5	109.810
O4	C3	H12	108.460	O4	C3	H13	108.584
O4	N5	O6	107.802	H7	C1	H8	107.709
H7	C1	H9	108.000	H8	C1	H9	107.906
H10	C2	H11	106.628	H12	C3	H13	108.921

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.673
2	C	-0.451
3	C	-0.254
4	O	-0.257
5	N	0.203
6	O	-0.182
7	H	0.233
8	H	0.224
9	H	0.235
10	H	0.235
11	H	0.225
12	H	0.237
13	H	0.224

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

	x	y	z	Total
	2.354	-0.892	0.753	2.628
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.661	0.478	-0.653
y	0.478	-34.930	-0.821
z	-0.653	-0.821	-37.089

Traceless
	x	y	z
x	-2.652	0.478	-0.653
y	0.478	2.945	-0.821
z	-0.653	-0.821	-0.293

Polar
3z²-r²	-0.586
x²-y²	-3.731
xy	0.478
xz	-0.653
yz	-0.821

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

	x	y	z
x	9.171	-1.104	-0.007
y	-1.104	6.873	-0.037
z	-0.007	-0.037	5.998

<r²> (average value of r²) Å²

<r²>	193.211
(<r²>)^1/2	13.900

	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: HSEh1PBE/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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