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	hartrees
Energy at 0K	-133.286202
Energy at 298.15K	-133.290070
HF Energy	-133.286202
Nuclear repulsion energy	64.010876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3051	6.63
2	A'	3065	2937	7.62
3	A'	3006	2881	15.76
4	A'	1752	1679	3.10
5	A'	1448	1387	12.01
6	A'	1364	1308	4.81
7	A'	1241	1189	2.00
8	A'	1062	1017	10.09
9	A'	923	885	3.53
10	A'	429	411	18.54
11	A"	3143	3012	7.20
12	A"	1453	1392	9.57
13	A"	1055	1011	0.98
14	A"	741	711	11.04
15	A"	191	183	2.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.480	0.000
C2	-0.840	-0.769	0.000
N3	1.250	0.501	0.000
H4	-0.534	1.449	0.000
H5	-0.206	-1.661	0.000
H6	-1.487	-0.779	0.886
H7	-1.487	-0.779	-0.886

	C1	C2	N3	H4	H5	H6	H7
C1		1.5052	1.2505	1.1064	2.1510	2.1409	2.1409
C2	1.5052		2.4456	2.2391	1.0940	1.0977	1.0977
N3	1.2505	2.4456		2.0207	2.6067	3.1493	3.1493
H4	1.1064	2.2391	2.0207		3.1273	2.5806	2.5806
H5	2.1510	1.0940	2.6067	3.1273		1.7900	1.7900
H6	2.1409	1.0977	3.1493	2.5806	1.7900		1.7728
H7	2.1409	1.0977	3.1493	2.5806	1.7900	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.703	C1	C2	H6	109.678
C1	C2	H7	109.678	C2	C1	N3	124.860
C2	C1	H4	117.229	N3	C1	H4	117.911
H5	C2	H6	109.512	H5	C2	H7	109.512
H6	C2	H7	107.704

All results from a given calculation for CH₃CHN (methylmethaniminyl radical)

using model chemistry: mPW1PW91/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	0.590
2	C	0.235
3	N	-0.537
4	H	-0.127
5	H	-0.095
6	H	-0.033
7	H	-0.033

	x	y	z	Total
	-2.915	-0.473	0.000	2.953
CHELPG
AIM
ESP

	x	y	z
x	5.909	0.431	0.000
y	0.431	4.775	0.000
z	0.000	0.000	3.861

<r²>	46.451
(<r²>)^1/2	6.816

All results from a given calculation for CH3CHN (methylmethaniminyl radical)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHN (methylmethaniminyl radical)