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	hartrees
Energy at 0K	-244.941683
Energy at 298.15K
HF Energy	-244.941683
Nuclear repulsion energy	125.873241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3077	1.31
2	A'	3108	2977	0.48
3	A'	1494	1431	77.82
4	A'	1466	1404	30.48
5	A'	1403	1343	7.93
6	A'	1140	1092	1.90
7	A'	959	919	13.60
8	A'	682	653	20.57
9	A'	628	601	4.99
10	A"	3244	3107	0.23
11	A"	1736	1663	289.50
12	A"	1462	1400	29.60
13	A"	1108	1061	7.59
14	A"	477	456	0.58
15	A"	29	28	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.311	0.000
N2	-0.010	0.174	0.000
H3	1.045	-1.618	0.000
H4	-0.492	-1.651	0.905
H5	-0.492	-1.651	-0.905
O6	0.000	0.723	-1.079
O7	0.000	0.723	1.079

	C1	N2	H3	H4	H5	O6	O7
C1		1.4856	1.0887	1.0850	1.0850	2.3026	2.3026
N2	1.4856		2.0797	2.0938	2.0938	1.2106	1.2106
H3	1.0887	2.0797		1.7841	1.7841	2.7814	2.7814
H4	1.0850	2.0938	1.7841		1.8101	3.1329	2.4306
H5	1.0850	2.0938	1.7841	1.8101		2.4306	3.1329
O6	2.3026	1.2106	2.7814	3.1329	2.4306		2.1585
O7	2.3026	1.2106	2.7814	2.4306	3.1329	2.1585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.931	C1	N2	O7	116.931
N2	C1	H3	106.765	N2	C1	H4	108.065
N2	C1	H5	108.065	H3	C1	H4	110.323
H3	C1	H5	110.323	H4	C1	H5	113.050
O6	N2	O7	126.121

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

using model chemistry: B1B95/6-31G(2df,p)

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	-0.329
2	N	0.565
3	H	0.189
4	H	0.184
5	H	0.184
6	O	-0.396
7	O	-0.396

	x	y	z	Total
	0.042	-3.364	0.000	3.364
CHELPG
AIM
ESP

	x	y	z
x	2.834	-0.026	0.000
y	-0.026	4.118	0.000
z	0.000	0.000	4.768

<r²>	62.996
(<r²>)^1/2	7.937

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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