CCCBDB calculation results Page

using model chemistry: PBE1PBE/6-31G**

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/6-31G**

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-323.274967
Energy at 298.15K	-323.284053
HF Energy	-323.274967
Nuclear repulsion energy	242.384085

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3016	23.84
2	A	3154	3006	34.12
3	A	3141	2994	20.68
4	A	3117	2971	13.15
5	A	3081	2936	27.11
6	A	3076	2931	23.05
7	A	3073	2929	11.26
8	A	1813	1728	231.58
9	A	1534	1462	9.31
10	A	1527	1456	9.47
11	A	1511	1440	1.77
12	A	1504	1433	2.92
13	A	1443	1376	7.60
14	A	1421	1355	11.14
15	A	1397	1331	2.15
16	A	1322	1260	4.98
17	A	1307	1246	10.53
18	A	1204	1147	9.94
19	A	1135	1082	13.63
20	A	1115	1063	27.22
21	A	1027	979	7.11
22	A	952	908	188.14
23	A	896	854	7.34
24	A	887	846	267.82
25	A	794	757	7.13
26	A	640	610	15.37
27	A	463	441	4.09
28	A	390	371	3.32
29	A	287	274	0.58
30	A	245	234	0.78
31	A	186	178	0.44
32	A	108	103	0.83
33	A	58	55	0.02

Unscaled Zero Point Vibrational Energy (zpe) 23486.8 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 22385.2 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/6-31G**

A	B	C
0.25498	0.06890	0.05901

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.181	-0.919	0.183
C2	-1.752	0.458	-0.313
C3	-0.403	0.894	0.221
O4	0.574	-0.028	-0.289
N5	1.788	0.207	0.316
O6	2.562	-0.558	-0.145
H7	-3.164	-1.189	-0.216
H8	-2.245	-0.941	1.277
H9	-1.466	-1.686	-0.129
H10	-1.718	0.474	-1.409
H11	-2.485	1.216	-0.008
H12	-0.141	1.903	-0.116
H13	-0.375	0.867	1.316

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5250	2.5399	2.9339	4.1278	4.7684	1.0946	1.0963	1.0939	2.1652	2.1654	3.4950	2.7815
C2	1.5250		1.5155	2.3768	3.6045	4.4358	2.1711	2.1741	2.1704	1.0966	1.0975	2.1733	2.1723
C3	2.5399	1.5155		1.4366	2.2979	3.3216	3.4862	2.8062	2.8120	2.1363	2.1191	1.0954	1.0960
O4	2.9339	2.3768	1.4366		1.3763	2.0627	3.9151	3.3515	2.6335	2.6004	3.3140	2.0664	2.0683
N5	4.1278	3.6045	2.2979	1.3763		1.1818	5.1725	4.3018	3.7904	3.9167	4.4021	2.6047	2.4729
O6	4.7684	4.4358	3.3216	2.0627	1.1818		5.7617	5.0277	4.1831	4.5812	5.3515	3.6560	3.5767
H7	1.0946	2.1711	3.4862	3.9151	5.1725	5.7617		1.7706	1.7719	2.5055	2.5077	4.3251	3.7884
H8	1.0963	2.1741	2.8062	3.3515	4.3018	5.0277	1.7706		1.7719	3.0810	2.5223	3.8015	2.6011
H9	1.0939	2.1704	2.8120	2.6335	3.7904	4.1831	1.7719	1.7719		2.5229	3.0781	3.8254	3.1298
H10	2.1652	1.0966	2.1363	2.6004	3.9167	4.5812	2.5055	3.0810	2.5229		1.7608	2.4906	3.0636
H11	2.1654	1.0975	2.1191	3.3140	4.4021	5.3515	2.5077	2.5223	3.0781	1.7608		2.4443	2.5153
H12	3.4950	2.1733	1.0954	2.0664	2.6047	3.6560	4.3251	3.8015	3.8254	2.4906	2.4443		1.7826
H13	2.7815	2.1723	1.0960	2.0683	2.4729	3.5767	3.7884	2.6011	3.1298	3.0636	2.5153	1.7826

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	113.306	C1	C2	H10	110.291
C1	C2	H11	110.256	C2	C1	H7	110.872
C2	C1	H8	111.015	C2	C1	H9	110.867
C2	C3	O4	107.212	C2	C3	H12	111.688
C2	C3	H13	111.564	C3	C2	H10	108.682
C3	C2	H11	107.305	C3	O4	N5	109.536
O4	C3	H12	108.650	O4	C3	H13	108.761
O4	N5	O6	107.238	H7	C1	H8	107.835
H7	C1	H9	108.123	H8	C1	H9	108.002
H10	C2	H11	106.746	H12	C3	H13	108.875

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.530
2	C	-0.338
3	C	-0.101
4	O	-0.350
5	N	0.292
6	O	-0.253
7	H	0.182
8	H	0.175
9	H	0.188
10	H	0.188
11	H	0.175
12	H	0.188
13	H	0.184

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

	x	y	z	Total
	2.466	-0.906	0.714	2.723
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.344	0.495	-0.620
y	0.495	-34.434	-0.842
z	-0.620	-0.842	-36.482

Traceless
	x	y	z
x	-2.886	0.495	-0.620
y	0.495	2.979	-0.842
z	-0.620	-0.842	-0.093

Polar
3z²-r²	-0.186
x²-y²	-3.910
xy	0.495
xz	-0.620
yz	-0.842

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

	x	y	z
x	8.795	-1.096	0.017
y	-1.096	6.522	-0.017
z	0.017	-0.017	5.676

<r²> (average value of r²) Å²

<r²>	192.562
(<r²>)^1/2	13.877

	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/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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