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	hartrees
Energy at 0K	-243.666887
Energy at 298.15K
HF Energy	-243.666887
Nuclear repulsion energy	127.387296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3346	3020	2.50	46.62	0.71	0.83
2	A'	3247	2931	1.98	98.53	0.03	0.05
3	A'	1688	1524	105.68	12.31	0.36	0.52
4	A'	1605	1449	11.48	11.85	0.75	0.86
5	A'	1557	1406	0.19	1.12	0.75	0.86
6	A'	1263	1140	2.29	1.02	0.75	0.86
7	A'	1051	949	5.05	9.98	0.10	0.18
8	A'	744	671	42.44	5.12	0.47	0.64
9	A'	690	623	15.22	2.06	0.67	0.80
10	A"	3381	3052	0.95	40.86	0.75	0.86
11	A"	1879	1696	583.16	0.84	0.75	0.86
12	A"	1591	1436	37.79	10.74	0.75	0.86
13	A"	1224	1105	29.74	3.48	0.75	0.86
14	A"	529	477	1.51	1.03	0.75	0.86
15	A"	20	18	0.02	0.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.304	0.000
N2	-0.011	0.174	0.000
H3	1.039	-1.604	0.000
H4	-0.490	-1.639	0.897
H5	-0.490	-1.639	-0.897
O6	0.001	0.718	-1.061
O7	0.001	0.718	1.061

	C1	N2	H3	H4	H5	O6	O7
C1		1.4782	1.0808	1.0767	1.0767	2.2827	2.2827
N2	1.4782		2.0652	2.0795	2.0795	1.1916	1.1916
H3	1.0808	2.0652		1.7736	1.7736	2.7555	2.7555
H4	1.0767	2.0795	1.7736		1.7949	3.1032	2.4130
H5	1.0767	2.0795	1.7736	1.7949		2.4130	3.1032
O6	2.2827	1.1916	2.7555	3.1032	2.4130		2.1211
O7	2.2827	1.1916	2.7555	2.4130	3.1032	2.1211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.115	C1	N2	O7	117.115
N2	C1	H3	106.586	N2	C1	H4	107.938
N2	C1	H5	107.938	H3	C1	H4	110.589
H3	C1	H5	110.589	H4	C1	H5	112.928
O6	N2	O7	125.744

All results from a given calculation for CH₃NO₂ (Methane, nitro-)

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

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.191
2	N	0.550
3	H	0.187
4	H	0.181
5	H	0.181
6	O	-0.454
7	O	-0.454

	x	y	z	Total
	0.030	-4.032	0.000	4.033
CHELPG
AIM
ESP

	x	y	z
x	2.450	-0.024	0.000
y	-0.024	3.451	0.000
z	0.000	0.000	4.719

<r²>	62.324
(<r²>)^1/2	7.895

All results from a given calculation for CH3NO2 (Methane, nitro-)

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

States and conformations

All results from a given calculation for CH₃NO₂ (Methane, nitro-)