CCCBDB calculation results Page

using model chemistry: HSEh1PBE/TZVP

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/TZVP

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

Geometric Data calculated at HSEh1PBE/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/TZVP

	hartrees
Energy at 0K	-323.416059
Energy at 298.15K	-323.425105
HF Energy	-323.416059
Nuclear repulsion energy	242.076201

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3010	24.55
2	A	3128	3003	35.58
3	A	3116	2992	19.41
4	A	3093	2969	11.77
5	A	3058	2936	30.29
6	A	3053	2931	23.26
7	A	3052	2930	7.80
8	A	1791	1720	273.85
9	A	1505	1445	9.94
10	A	1498	1439	10.63
11	A	1487	1427	4.08
12	A	1476	1417	3.07
13	A	1421	1364	8.43
14	A	1404	1348	8.48
15	A	1383	1328	1.23
16	A	1311	1258	4.41
17	A	1296	1244	10.61
18	A	1192	1144	10.32
19	A	1125	1080	8.06
20	A	1101	1057	23.81
21	A	1020	980	8.03
22	A	937	899	96.70
23	A	888	853	2.28
24	A	848	814	382.37
25	A	785	753	36.37
26	A	627	602	37.13
27	A	458	440	7.66
28	A	384	369	2.71
29	A	283	272	1.11
30	A	242	232	0.67
31	A	185	177	0.53
32	A	113	108	1.07
33	A	50	48	0.04

Unscaled Zero Point Vibrational Energy (zpe) 23221.2 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 22294.6 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/TZVP

A	B	C
0.26294	0.06703	0.05804

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

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.193	-0.913	0.180
C2	-1.753	0.458	-0.313
C3	-0.406	0.887	0.224
O4	0.577	-0.031	-0.288
N5	1.792	0.201	0.310
O6	2.575	-0.550	-0.141
H7	-3.176	-1.172	-0.217
H8	-2.256	-0.935	1.271
H9	-1.489	-1.686	-0.133
H10	-1.719	0.477	-1.406
H11	-2.478	1.218	-0.007
H12	-0.147	1.895	-0.107
H13	-0.384	0.854	1.316

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5219	2.5366	2.9445	4.1403	4.7919	1.0916	1.0933	1.0908	2.1615	2.1586	3.4868	2.7724
C2	1.5219		1.5116	2.3807	3.6087	4.4465	2.1655	2.1688	2.1669	1.0937	1.0944	2.1653	2.1646
C3	2.5366	1.5116		1.4393	2.3049	3.3292	3.4790	2.8000	2.8137	2.1322	2.1106	1.0926	1.0934
O4	2.9445	2.3807	1.4393		1.3744	2.0692	3.9236	3.3583	2.6515	2.6035	3.3125	2.0657	2.0690
N5	4.1403	3.6087	2.3049	1.3744		1.1744	5.1819	4.3137	3.8110	3.9179	4.4013	2.6085	2.4849
O6	4.7919	4.4465	3.3292	2.0692	1.1744		5.7850	5.0476	4.2192	4.5923	5.3547	3.6587	3.5840
H7	1.0916	2.1655	3.4790	3.9236	5.1819	5.7850		1.7654	1.7662	2.5010	2.4982	4.3122	3.7749
H8	1.0933	2.1688	2.8000	3.3583	4.3137	5.0476	1.7654		1.7674	3.0742	2.5142	3.7899	2.5901
H9	1.0908	2.1669	2.8137	2.6515	3.8110	4.2192	1.7662	1.7674		2.5198	3.0702	3.8243	3.1256
H10	2.1615	1.0937	2.1322	2.6035	3.9179	4.5923	2.5010	3.0742	2.5198		1.7558	2.4840	3.0554
H11	2.1586	1.0944	2.1106	3.3125	4.4013	5.3547	2.4982	2.5142	3.0702	1.7558		2.4297	2.5040
H12	3.4868	2.1653	1.0926	2.0657	2.6085	3.6587	4.3122	3.7899	3.8243	2.4840	2.4297		1.7798
H13	2.7724	2.1646	1.0934	2.0690	2.4849	3.5840	3.7749	2.5901	3.1256	3.0554	2.5040	1.7798

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	113.473	C1	C2	H10	110.391
C1	C2	H11	110.112	C2	C1	H7	110.834
C2	C1	H8	110.990	C2	C1	H9	110.993
C2	C3	O4	107.534	C2	C3	H12	111.484
C2	C3	H13	111.378	C3	C2	H10	108.793
C3	C2	H11	107.078	C3	O4	N5	109.978
O4	C3	H12	108.567	O4	C3	H13	108.782
O4	N5	O6	108.292	H7	C1	H8	107.803
H7	C1	H9	108.056	H8	C1	H9	108.033
H10	C2	H11	106.723	H12	C3	H13	109.013

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.389
2	C	-0.172
3	C	-0.159
4	O	-0.152
5	N	0.052
6	O	-0.094
7	H	0.135
8	H	0.115
9	H	0.136
10	H	0.129
11	H	0.121
12	H	0.148
13	H	0.130

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

	x	y	z	Total
	2.535	-0.924	0.792	2.812
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.996	0.560	-0.710
y	0.560	-34.969	-0.828
z	-0.710	-0.828	-37.357

Traceless
	x	y	z
x	-2.833	0.560	-0.710
y	0.560	3.208	-0.828
z	-0.710	-0.828	-0.374

Polar
3z²-r²	-0.749
x²-y²	-4.027
xy	0.560
xz	-0.710
yz	-0.828

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

	x	y	z
x	9.793	-1.073	-0.023
y	-1.073	7.372	-0.015
z	-0.023	-0.015	6.496

<r²> (average value of r²) Å²

<r²>	195.599
(<r²>)^1/2	13.986

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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