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	hartrees
Energy at 0K	-244.791890
Energy at 298.15K
HF Energy	-244.791890
Nuclear repulsion energy	125.441637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3084	1.68
2	A'	3100	2981	0.54
3	A'	1492	1435	83.61
4	A'	1446	1391	20.01
5	A'	1389	1336	9.48
6	A'	1128	1085	1.37
7	A'	962	925	10.58
8	A'	681	655	19.92
9	A'	625	601	4.09
10	A"	3240	3116	0.03
11	A"	1707	1642	361.25
12	A"	1437	1381	33.88
13	A"	1104	1062	8.34
14	A"	484	466	1.09
15	A"	32	31	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.315	0.000
N2	-0.010	0.171	0.000
H3	1.053	-1.619	0.000
H4	-0.494	-1.658	0.912
H5	-0.494	-1.658	-0.912
O6	0.000	0.727	-1.081
O7	0.000	0.727	1.081

	C1	N2	H3	H4	H5	O6	O7
C1		1.4867	1.0959	1.0919	1.0919	2.3107	2.3107
N2	1.4867		2.0821	2.1002	2.1002	1.2157	1.2157
H3	1.0959	2.0821		1.7959	1.7959	2.7893	2.7893
H4	1.0919	2.1002	1.7959		1.8234	3.1468	2.4410
H5	1.0919	2.1002	1.7959	1.8234		2.4410	3.1468
O6	2.3107	1.2157	2.7893	3.1468	2.4410		2.1627
O7	2.3107	1.2157	2.7893	2.4410	3.1468	2.1627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.180	C1	N2	O7	117.180
N2	C1	H3	106.473	N2	C1	H4	108.091
N2	C1	H5	108.091	H3	C1	H4	110.343
H3	C1	H5	110.343	H4	C1	H5	113.221
O6	N2	O7	125.622

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

using model chemistry: PBE1PBE/aug-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	0.880
2	N	0.708
3	H	-0.041
4	H	-0.115
5	H	-0.115
6	O	-0.659
7	O	-0.659

	x	y	z	Total
	0.027	-3.589	0.000	3.589
CHELPG
AIM
ESP

	x	y	z
x	3.443	-0.038	0.000
y	-0.038	5.077	0.000
z	0.000	0.000	5.655

<r²>	63.806
(<r²>)^1/2	7.988

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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