CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-323.311524
Energy at 298.15K	-323.320589
HF Energy	-323.311524
Nuclear repulsion energy	242.385642

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3016	23.12
2	A	3151	3007	33.37
3	A	3133	2990	21.09
4	A	3113	2971	12.24
5	A	3071	2930	33.44
6	A	3068	2928	20.22
7	A	3066	2926	9.58
8	A	1811	1729	233.84
9	A	1516	1447	8.42
10	A	1510	1441	9.03
11	A	1494	1426	1.77
12	A	1487	1419	2.70
13	A	1429	1363	7.27
14	A	1411	1346	9.93
15	A	1384	1321	1.96
16	A	1312	1252	4.63
17	A	1298	1239	10.39
18	A	1196	1141	9.89
19	A	1128	1077	12.40
20	A	1109	1058	26.65
21	A	1021	975	6.47
22	A	946	903	177.57
23	A	893	852	3.26
24	A	880	840	281.00
25	A	789	753	7.96
26	A	636	607	17.08
27	A	462	441	4.36
28	A	389	371	3.32
29	A	287	274	0.62
30	A	244	233	0.82
31	A	186	177	0.47
32	A	108	103	0.87
33	A	58	56	0.02

Unscaled Zero Point Vibrational Energy (zpe) 23373.4 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 22305.2 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 HSEh1PBE/6-31G**

A	B	C
0.25502	0.06890	0.05902

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.178	-0.921	0.183
C2	-1.753	0.457	-0.313
C3	-0.405	0.895	0.220
O4	0.574	-0.027	-0.289
N5	1.788	0.207	0.316
O6	2.563	-0.558	-0.144
H7	-3.159	-1.194	-0.216
H8	-2.243	-0.943	1.276
H9	-1.461	-1.684	-0.128
H10	-1.719	0.473	-1.408
H11	-2.486	1.214	-0.008
H12	-0.146	1.905	-0.115
H13	-0.378	0.869	1.316

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5246	2.5388	2.9318	4.1260	4.7665	1.0934	1.0952	1.0928	2.1643	2.1650	3.4933	2.7802
C2	1.5246		1.5147	2.3766	3.6053	4.4369	2.1705	2.1729	2.1687	1.0958	1.0966	2.1721	2.1708
C3	2.5388	1.5147		1.4378	2.3003	3.3243	3.4845	2.8053	2.8088	2.1346	2.1179	1.0949	1.0957
O4	2.9318	2.3766	1.4378		1.3770	2.0640	3.9117	3.3496	2.6288	2.5996	3.3135	2.0686	2.0697
N5	4.1260	3.6053	2.3003	1.3770		1.1818	5.1694	4.3003	3.7854	3.9169	4.4030	2.6093	2.4758
O6	4.7665	4.4369	3.3243	2.0640	1.1818		5.7580	5.0260	4.1785	4.5821	5.3524	3.6608	3.5799
H7	1.0934	2.1705	3.4845	3.9117	5.1694	5.7580		1.7686	1.7702	2.5047	2.5083	4.3232	3.7865
H8	1.0952	2.1729	2.8053	3.3496	4.3003	5.0260	1.7686		1.7698	3.0791	2.5215	3.8000	2.6005
H9	1.0928	2.1687	2.8088	2.6288	3.7854	4.1785	1.7702	1.7698		2.5216	3.0761	3.8220	3.1267
H10	2.1643	1.0958	2.1346	2.5996	3.9169	4.5821	2.5047	3.0791	2.5216		1.7592	2.4886	3.0613
H11	2.1650	1.0966	2.1179	3.3135	4.4030	5.3524	2.5083	2.5215	3.0761	1.7592		2.4423	2.5130
H12	3.4933	2.1721	1.0949	2.0686	2.6093	3.6608	4.3232	3.8000	3.8220	2.4886	2.4423		1.7815
H13	2.7802	2.1708	1.0957	2.0697	2.4758	3.5799	3.7865	2.6005	3.1267	3.0613	2.5130	1.7815

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	113.294	C1	C2	H10	110.303
C1	C2	H11	110.308	C2	C1	H7	110.930
C2	C1	H8	111.020	C2	C1	H9	110.825
C2	C3	O4	107.177	C2	C3	H12	111.667
C2	C3	H13	111.514	C3	C2	H10	108.646
C3	C2	H11	107.310	C3	O4	N5	109.597
O4	C3	H12	108.766	O4	C3	H13	108.808
O4	N5	O6	107.295	H7	C1	H8	107.826
H7	C1	H9	108.134	H8	C1	H9	107.978
H10	C2	H11	106.723	H12	C3	H13	108.826

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.398
2	C	-0.256
3	C	-0.010
4	O	-0.357
5	N	0.292
6	O	-0.253
7	H	0.138
8	H	0.133
9	H	0.146
10	H	0.146
11	H	0.134
12	H	0.144
13	H	0.141

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

	x	y	z	Total
	2.457	-0.895	0.713	2.711
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.314	0.503	-0.628
y	0.503	-34.394	-0.835
z	-0.628	-0.835	-36.502

Traceless
	x	y	z
x	-2.866	0.503	-0.628
y	0.503	3.014	-0.835
z	-0.628	-0.835	-0.148

Polar
3z²-r²	-0.296
x²-y²	-3.920
xy	0.503
xz	-0.628
yz	-0.835

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

	x	y	z
x	8.906	-1.092	0.015
y	-1.092	6.617	-0.021
z	0.015	-0.021	5.749

<r²> (average value of r²) Å²

<r²>	192.520
(<r²>)^1/2	13.875

	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/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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