CCCBDB calculation results Page

using model chemistry: M06-2X/3-21G

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 M06-2X/3-21G

Rotational Constants (cm^-1) from geometry optimized at M06-2X/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/3-21G

	hartrees
Energy at 0K	-321.680677
Energy at 298.15K	-321.689981
HF Energy	-321.680677
Nuclear repulsion energy	240.604743

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 M06-2X/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3062	18.37
2	A	3173	3042	16.90
3	A	3162	3031	6.10
4	A	3140	3010	15.19
5	A	3117	2988	7.45
6	A	3097	2969	9.90
7	A	3076	2949	15.80
8	A	1586	1520	15.20
9	A	1573	1508	12.17
10	A	1548	1484	10.41
11	A	1540	1476	6.81
12	A	1533	1470	102.43
13	A	1476	1415	9.08
14	A	1423	1364	8.37
15	A	1417	1359	14.14
16	A	1343	1288	0.95
17	A	1313	1258	7.40
18	A	1209	1159	6.08
19	A	1139	1092	13.94
20	A	1084	1040	28.55
21	A	1011	969	59.88
22	A	973	932	55.59
23	A	891	854	160.00
24	A	882	846	99.78
25	A	825	791	3.32
26	A	617	591	1.87
27	A	471	452	3.88
28	A	371	355	3.11
29	A	308	296	2.50
30	A	303	290	1.01
31	A	200	192	0.90
32	A	143	138	1.77
33	A	80	76	0.16

Unscaled Zero Point Vibrational Energy (zpe) 23607.4 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 22632.5 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 M06-2X/3-21G

A	B	C
0.23000	0.07381	0.06117

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

Geometric Data calculated at M06-2X/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.126	-0.965	0.191
C2	-1.800	0.447	-0.313
C3	-0.456	0.926	0.222
O4	0.535	-0.018	-0.302
N5	1.807	0.227	0.319
O6	2.620	-0.550	-0.144
H7	-3.088	-1.309	-0.200
H8	-2.173	-0.984	1.285
H9	-1.346	-1.661	-0.132
H10	-1.761	0.458	-1.408
H11	-2.571	1.162	-0.001
H12	-0.223	1.940	-0.114
H13	-0.438	0.899	1.316

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5347	2.5224	2.8670	4.1107	4.7758	1.0938	1.0956	1.0932	2.1708	2.1821	3.4866	2.7546
C2	1.5347		1.5233	2.3810	3.6680	4.5345	2.1808	2.1777	2.1638	1.0950	1.0970	2.1810	2.1711
C3	2.5224	1.5233		1.4656	2.3702	3.4316	3.4779	2.7792	2.7581	2.1395	2.1397	1.0943	1.0951
O4	2.8670	2.3810	1.4656		1.4358	2.1578	3.8474	3.2843	2.5036	2.5928	3.3365	2.1083	2.0995
N5	4.1107	3.6680	2.3702	1.4358		1.2163	5.1556	4.2704	3.7023	3.9703	4.4878	2.6910	2.5468
O6	4.7758	4.5345	3.4316	2.1578	1.2163		5.7586	5.0207	4.1195	4.6704	5.4683	3.7796	3.6859
H7	1.0938	2.1808	3.4779	3.8474	5.1556	5.7586		1.7742	1.7778	2.5178	2.5325	4.3329	3.7672
H8	1.0956	2.1777	2.7792	3.2843	4.2704	5.0207	1.7742		1.7751	3.0820	2.5336	3.7833	2.5600
H9	1.0932	2.1638	2.7581	2.5036	3.7023	4.1195	1.7778	1.7751		2.5073	3.0800	3.7725	3.0780
H10	2.1708	1.0950	2.1395	2.5928	3.9703	4.6704	2.5178	3.0820	2.5073		1.7691	2.4977	3.0603
H11	2.1821	1.0970	2.1397	3.3365	4.4878	5.4683	2.5325	2.5336	3.0800	1.7691		2.4765	2.5208
H12	3.4866	2.1810	1.0943	2.1083	2.6910	3.7796	4.3329	3.7833	3.7725	2.4977	2.4765		1.7829
H13	2.7546	2.1711	1.0951	2.0995	2.5468	3.6859	3.7672	2.5600	3.0780	3.0603	2.5208	1.7829

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	111.146	C1	C2	H10	110.152
C1	C2	H11	110.935	C2	C1	H7	111.011
C2	C1	H8	110.663	C2	C1	H9	109.711
C2	C3	O4	105.600	C2	C3	H12	111.811
C2	C3	H13	110.971	C3	C2	H10	108.486
C3	C2	H11	108.389	C3	O4	N5	109.548
O4	C3	H12	110.053	O4	C3	H13	109.298
O4	N5	O6	108.619	H7	C1	H8	108.256
H7	C1	H9	108.751	H8	C1	H9	108.380
H10	C2	H11	107.624	H12	C3	H13	109.047

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.576
2	C	-0.436
3	C	-0.147
4	O	-0.386
5	N	0.335
6	O	-0.264
7	H	0.206
8	H	0.196
9	H	0.207
10	H	0.221
11	H	0.205
12	H	0.227
13	H	0.213

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

	x	y	z	Total
	2.257	-0.679	1.091	2.597
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.300	0.123	-1.029
y	0.123	-34.832	-1.130
z	-1.029	-1.130	-37.037

Traceless
	x	y	z
x	-2.365	0.123	-1.029
y	0.123	2.836	-1.130
z	-1.029	-1.130	-0.471

Polar
3z²-r²	-0.942
x²-y²	-3.468
xy	0.123
xz	-1.029
yz	-1.130

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

	x	y	z
x	8.192	-1.266	0.055
y	-1.266	5.966	-0.004
z	0.055	-0.004	5.084

<r²> (average value of r²) Å²

<r²>	187.070
(<r²>)^1/2	13.677

	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: M06-2X/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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