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	hartrees
Energy at 0K	-244.950296
Energy at 298.15K
HF Energy	-244.950296
Nuclear repulsion energy	125.363326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3065	1.31
2	A'	3116	2965	0.41
3	A'	1500	1428	57.29
4	A'	1482	1410	60.24
5	A'	1418	1349	9.42
6	A'	1145	1089	2.32
7	A'	959	913	14.03
8	A'	682	648	22.08
9	A'	622	592	5.65
10	A"	3253	3095	0.22
11	A"	1744	1660	279.59
12	A"	1477	1406	30.95
13	A"	1118	1064	7.15
14	A"	486	462	0.62
15	A"	44	42	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.314	0.000
N2	-0.012	0.173	0.000
H3	1.047	-1.621	0.000
H4	-0.492	-1.658	0.905
H5	-0.492	-1.658	-0.905
O6	0.001	0.726	-1.085
O7	0.001	0.726	1.085

	C1	N2	H3	H4	H5	O6	O7
C1		1.4869	1.0902	1.0864	1.0864	2.3104	2.3104
N2	1.4869		2.0832	2.0975	2.0975	1.2178	1.2178
H3	1.0902	2.0832		1.7861	1.7861	2.7891	2.7891
H4	1.0864	2.0975	1.7861		1.8097	3.1437	2.4406
H5	1.0864	2.0975	1.7861	1.8097		2.4406	3.1437
O6	2.3104	1.2178	2.7891	3.1437	2.4406		2.1698
O7	2.3104	1.2178	2.7891	2.4406	3.1437	2.1698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.001	C1	N2	O7	117.001
N2	C1	H3	106.864	N2	C1	H4	108.192
N2	C1	H5	108.192	H3	C1	H4	110.288
H3	C1	H5	110.288	H4	C1	H5	112.795
O6	N2	O7	125.967

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

using model chemistry: mPW1PW91/6-31G**

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	-0.272
2	N	0.451
3	H	0.198
4	H	0.188
5	H	0.188
6	O	-0.376
7	O	-0.376

	x	y	z	Total
	0.052	-3.517	0.000	3.517
CHELPG
AIM
ESP

	x	y	z
x	2.533	-0.027	0.000
y	-0.027	3.814	0.000
z	0.000	0.000	4.733

<r²>	63.465
(<r²>)^1/2	7.966

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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