CCCBDB calculation results Page

using model chemistry: PBE1PBE/cc-pVTZ

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 PBE1PBE/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-323.393365
Energy at 298.15K	-323.402426
HF Energy	-323.393365
Nuclear repulsion energy	242.624224

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 PBE1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3009	23.92
2	A	3123	3001	34.17
3	A	3107	2986	19.49
4	A	3086	2965	12.59
5	A	3053	2934	32.90
6	A	3049	2931	19.69
7	A	3047	2928	8.10
8	A	1794	1724	254.08
9	A	1500	1441	8.53
10	A	1494	1436	9.93
11	A	1482	1425	3.18
12	A	1472	1414	2.63
13	A	1415	1359	7.24
14	A	1398	1344	8.00
15	A	1378	1325	0.75
16	A	1306	1255	4.61
17	A	1290	1240	11.05
18	A	1189	1143	10.78
19	A	1125	1081	12.69
20	A	1105	1062	24.15
21	A	1019	979	6.14
22	A	937	900	134.14
23	A	888	854	1.33
24	A	862	828	346.92
25	A	784	753	16.63
26	A	634	609	27.81
27	A	458	440	5.45
28	A	386	371	3.20
29	A	285	274	0.68
30	A	240	230	0.56
31	A	185	178	0.45
32	A	109	105	0.82
33	A	53	51	0.02

Unscaled Zero Point Vibrational Energy (zpe) 23191.8 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 22287.3 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 PBE1PBE/cc-pVTZ

A	B	C
0.26099	0.06786	0.05855

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.189	-0.912	0.181
C2	-1.749	0.458	-0.313
C3	-0.402	0.885	0.223
O4	0.577	-0.031	-0.290
N5	1.788	0.202	0.312
O6	2.566	-0.551	-0.141
H7	-3.171	-1.171	-0.217
H8	-2.253	-0.932	1.271
H9	-1.483	-1.682	-0.130
H10	-1.714	0.476	-1.405
H11	-2.473	1.219	-0.008
H12	-0.141	1.892	-0.106
H13	-0.377	0.849	1.315

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5211	2.5339	2.9400	4.1314	4.7792	1.0909	1.0926	1.0902	2.1600	2.1582	3.4843	2.7699
C2	1.5211		1.5109	2.3768	3.6004	4.4347	2.1648	2.1671	2.1651	1.0931	1.0937	2.1648	2.1647
C3	2.5339	1.5109		1.4356	2.2953	3.3170	3.4765	2.7974	2.8078	2.1304	2.1107	1.0920	1.0928
O4	2.9400	2.3768	1.4356		1.3723	2.0614	3.9176	3.3551	2.6447	2.5974	3.3084	2.0614	2.0645
N5	4.1314	3.6004	2.2953	1.3723		1.1736	5.1721	4.3052	3.8006	3.9092	4.3922	2.5979	2.4719
O6	4.7792	4.4347	3.3170	2.0614	1.1736		5.7707	5.0361	4.2044	4.5792	5.3427	3.6462	3.5693
H7	1.0909	2.1648	3.4765	3.9176	5.1721	5.7707		1.7647	1.7655	2.4995	2.4989	4.3105	3.7733
H8	1.0926	2.1671	2.7974	3.3551	4.3052	5.0361	1.7647		1.7660	3.0718	2.5128	3.7866	2.5880
H9	1.0902	2.1651	2.8078	2.6447	3.8006	4.2044	1.7655	1.7660		2.5177	3.0685	3.8189	3.1183
H10	2.1600	1.0931	2.1304	2.5974	3.9092	4.5792	2.4995	3.0718	2.5177		1.7551	2.4837	3.0539
H11	2.1582	1.0937	2.1107	3.3084	4.3922	5.3427	2.4989	2.5128	3.0685	1.7551		2.4299	2.5066
H12	3.4843	2.1648	1.0920	2.0614	2.5979	3.6462	4.3105	3.7866	3.8189	2.4837	2.4299		1.7784
H13	2.7699	2.1647	1.0928	2.0645	2.4719	3.5693	3.7733	2.5880	3.1183	3.0539	2.5066	1.7784

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	113.377	C1	C2	H10	110.365
C1	C2	H11	110.174	C2	C1	H7	110.871
C2	C1	H8	110.956	C2	C1	H9	110.943
C2	C3	O4	107.511	C2	C3	H12	111.535
C2	C3	H13	111.475	C3	C2	H10	108.735
C3	C2	H11	107.173	C3	O4	N5	109.644
O4	C3	H12	108.529	O4	C3	H13	108.721
O4	N5	O6	107.877	H7	C1	H8	107.839
H7	C1	H9	108.094	H8	C1	H9	108.010
H10	C2	H11	106.756	H12	C3	H13	108.981

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.310
2	C	-0.167
3	C	-0.020
4	O	-0.171
5	N	0.107
6	O	-0.128
7	H	0.109
8	H	0.098
9	H	0.106
10	H	0.102
11	H	0.095
12	H	0.103
13	H	0.075

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

	x	y	z	Total
	2.407	-0.885	0.679	2.653
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.646	0.512	-0.610
y	0.512	-34.874	-0.785
z	-0.610	-0.785	-36.925

Traceless
	x	y	z
x	-2.746	0.512	-0.610
y	0.512	2.911	-0.785
z	-0.610	-0.785	-0.165

Polar
3z²-r²	-0.329
x²-y²	-3.772
xy	0.512
xz	-0.610
yz	-0.785

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

	x	y	z
x	9.754	-0.995	-0.008
y	-0.995	7.457	-0.027
z	-0.008	-0.027	6.493

<r²> (average value of r²) Å²

<r²>	194.010
(<r²>)^1/2	13.929

	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: PBE1PBE/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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