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	hartrees
Energy at 0K	-244.938210
Energy at 298.15K
HF Energy	-244.938210
Nuclear repulsion energy	125.170536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3087	1.09
2	A'	3089	2981	0.45
3	A'	1467	1416	97.18
4	A'	1440	1390	31.97
5	A'	1375	1327	8.75
6	A'	1116	1077	2.44
7	A'	948	915	19.07
8	A'	677	653	19.17
9	A'	619	597	5.21
10	A"	3231	3118	0.04
11	A"	1714	1654	272.30
12	A"	1431	1381	30.60
13	A"	1090	1052	6.67
14	A"	482	465	0.46
15	A"	28	27	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.317	0.000
N2	-0.011	0.176	0.000
H3	1.055	-1.626	0.000
H4	-0.495	-1.664	0.912
H5	-0.495	-1.664	-0.912
O6	0.001	0.727	-1.085
O7	0.001	0.727	1.085

	C1	N2	H3	H4	H5	O6	O7
C1		1.4932	1.0983	1.0944	1.0944	2.3143	2.3143
N2	1.4932		2.0931	2.1095	2.1095	1.2169	1.2169
H3	1.0983	2.0931		1.7989	1.7989	2.7968	2.7968
H4	1.0944	2.1095	1.7989		1.8243	3.1542	2.4475
H5	1.0944	2.1095	1.7989	1.8243		2.4475	3.1542
O6	2.3143	1.2169	2.7968	3.1542	2.4475		2.1699
O7	2.3143	1.2169	2.7968	2.4475	3.1542	2.1699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.918	C1	N2	O7	116.918
N2	C1	H3	106.748	N2	C1	H4	108.227
N2	C1	H5	108.227	H3	C1	H4	110.251
H3	C1	H5	110.251	H4	C1	H5	112.905
O6	N2	O7	126.138

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

using model chemistry: B3PW91/cc-pVDZ

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	0.034
2	N	0.212
3	H	0.099
4	H	0.082
5	H	0.082
6	O	-0.254
7	O	-0.254

	x	y	z	Total
	0.062	-3.400	0.000	3.400
CHELPG
AIM
ESP

	x	y	z
x	2.454	-0.012	0.000
y	-0.012	3.888	0.000
z	0.000	0.000	4.728

<r²>	63.662
(<r²>)^1/2	7.979

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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