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	hartrees
Energy at 0K	-245.015878
Energy at 298.15K
HF Energy	-245.015878
Nuclear repulsion energy	126.037364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3062	1.69
2	A'	3104	2971	0.42
3	A'	1485	1422	52.04
4	A'	1467	1404	60.28
5	A'	1406	1346	10.69
6	A'	1140	1091	1.72
7	A'	957	916	14.23
8	A'	680	651	20.37
9	A'	628	601	5.41
10	A"	3232	3094	0.24
11	A"	1701	1628	335.71
12	A"	1465	1402	34.71
13	A"	1112	1064	9.80
14	A"	480	460	0.69
15	A"	23	22	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.312	0.000
N2	-0.010	0.174	0.000
H3	1.042	-1.616	0.000
H4	-0.490	-1.651	0.902
H5	-0.490	-1.651	-0.902
O6	0.000	0.723	-1.077
O7	0.000	0.723	1.077

	C1	N2	H3	H4	H5	O6	O7
C1		1.4852	1.0854	1.0816	1.0816	2.3020	2.3020
N2	1.4852		2.0756	2.0917	2.0917	1.2088	1.2088
H3	1.0854	2.0756		1.7787	1.7787	2.7777	2.7777
H4	1.0816	2.0917	1.7787		1.8040	3.1295	2.4309
H5	1.0816	2.0917	1.7787	1.8040		2.4309	3.1295
O6	2.3020	1.2088	2.7777	3.1295	2.4309		2.1533
O7	2.3020	1.2088	2.7777	2.4309	3.1295	2.1533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.036	C1	N2	O7	117.036
N2	C1	H3	106.655	N2	C1	H4	108.127
N2	C1	H5	108.127	H3	C1	H4	110.329
H3	C1	H5	110.329	H4	C1	H5	113.023
O6	N2	O7	125.910

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

using model chemistry: B1B95/cc-pVTZ

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	-0.217
2	N	0.338
3	H	0.143
4	H	0.135
5	H	0.135
6	O	-0.267
7	O	-0.267

	x	y	z	Total
	0.035	-3.492	0.000	3.493
CHELPG
AIM
ESP

	x	y	z
x	2.915	-0.027	0.000
y	-0.027	4.343	0.000
z	0.000	0.000	5.135

<r²>	63.140
(<r²>)^1/2	7.946

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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