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	hartrees
Energy at 0K	-245.017932
Energy at 298.15K
HF Energy	-245.017932
Nuclear repulsion energy	124.236874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3072	3.06
2	A'	3104	2978	1.25
3	A'	1514	1453	9.49
4	A'	1437	1379	21.50
5	A'	1414	1356	82.71
6	A'	1144	1097	0.88
7	A'	918	880	12.75
8	A'	651	624	19.23
9	A'	598	574	5.45
10	A"	3232	3101	1.72
11	A"	1662	1595	229.26
12	A"	1502	1441	37.38
13	A"	1118	1073	10.26
14	A"	464	446	0.43
15	A"	32	31	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.328	0.000
N2	-0.012	0.174	0.000
H3	1.050	-1.631	0.000
H4	-0.496	-1.666	0.907
H5	-0.496	-1.666	-0.907
O6	0.001	0.732	-1.096
O7	0.001	0.732	1.096

	C1	N2	H3	H4	H5	O6	O7
C1		1.5016	1.0917	1.0881	1.0881	2.3335	2.3335
N2	1.5016		2.0938	2.1076	2.1076	1.2304	1.2304
H3	1.0917	2.0938		1.7924	1.7924	2.8081	2.8081
H4	1.0881	2.1076	1.7924		1.8139	3.1641	2.4564
H5	1.0881	2.1076	1.7924	1.8139		2.4564	3.1641
O6	2.3335	1.2304	2.8081	3.1641	2.4564		2.1927
O7	2.3335	1.2304	2.8081	2.4564	3.1641	2.1927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.978	C1	N2	O7	116.978
N2	C1	H3	106.612	N2	C1	H4	107.877
N2	C1	H5	107.877	H3	C1	H4	110.631
H3	C1	H5	110.631	H4	C1	H5	112.935
O6	N2	O7	126.013

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

using model chemistry: TPSSh/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	-0.368
2	N	0.444
3	H	0.223
4	H	0.216
5	H	0.216
6	O	-0.366
7	O	-0.366

	x	y	z	Total
	0.046	-3.455	0.000	3.455
CHELPG
AIM
ESP

	x	y	z
x	2.532	-0.026	0.000
y	-0.026	3.895	0.000
z	0.000	0.000	4.783

<r²>	64.358
(<r²>)^1/2	8.022

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

using model chemistry: TPSSh/6-31G*

States and conformations

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