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	hartrees
Energy at 0K	-245.010166
Energy at 298.15K
HF Energy	-245.010166
Nuclear repulsion energy	125.296419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3071	1.65
2	A'	3088	2977	0.36
3	A'	1474	1421	15.73
4	A'	1439	1388	81.77
5	A'	1405	1354	32.39
6	A'	1135	1095	1.26
7	A'	940	907	16.31
8	A'	673	649	15.22
9	A'	621	598	5.23
10	A"	3216	3101	0.14
11	A"	1654	1595	338.32
12	A"	1461	1409	40.53
13	A"	1111	1071	10.74
14	A"	486	469	0.64
15	A"	26	25	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.321	0.000
N2	-0.011	0.174	0.000
H3	1.047	-1.624	0.000
H4	-0.492	-1.664	0.905
H5	-0.492	-1.664	-0.905
O6	0.001	0.729	-1.082
O7	0.001	0.729	1.082

	C1	N2	H3	H4	H5	O6	O7
C1		1.4958	1.0896	1.0859	1.0859	2.3179	2.3179
N2	1.4958		2.0868	2.1047	2.1047	1.2157	1.2157
H3	1.0896	2.0868		1.7862	1.7862	2.7929	2.7929
H4	1.0859	2.1047	1.7862		1.8098	3.1488	2.4491
H5	1.0859	2.1047	1.7862	1.8098		2.4491	3.1488
O6	2.3179	1.2157	2.7929	3.1488	2.4491		2.1640
O7	2.3179	1.2157	2.7929	2.4491	3.1488	2.1640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.110	C1	N2	O7	117.110
N2	C1	H3	106.576	N2	C1	H4	108.175
N2	C1	H5	108.175	H3	C1	H4	110.387
H3	C1	H5	110.387	H4	C1	H5	112.892
O6	N2	O7	125.754

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

using model chemistry: B3PW91/TZVP

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	-0.326
2	N	0.178
3	H	0.174
4	H	0.168
5	H	0.168
6	O	-0.181
7	O	-0.181

	x	y	z	Total
	0.038	-3.678	0.000	3.678
CHELPG
AIM
ESP

	x	y	z
x	2.878	-0.055	0.000
y	-0.055	4.315	0.000
z	0.000	0.000	5.369

<r²>	63.928
(<r²>)^1/2	7.995

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

using model chemistry: B3PW91/TZVP

States and conformations

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