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	hartrees
Energy at 0K	-133.302419
Energy at 298.15K	-133.306289
HF Energy	-133.302419
Nuclear repulsion energy	64.221369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3034	7.82
2	A'	3062	2930	7.71
3	A'	2993	2863	19.61
4	A'	1758	1682	1.85
5	A'	1475	1411	12.72
6	A'	1386	1326	5.98
7	A'	1250	1196	1.95
8	A'	1062	1016	10.91
9	A'	923	883	3.26
10	A'	431	412	18.17
11	A"	3133	2997	9.51
12	A"	1481	1417	11.84
13	A"	1068	1022	0.42
14	A"	750	717	11.63
15	A"	188	180	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.481	0.000
C2	-0.835	-0.772	0.000
N3	1.243	0.506	0.000
H4	-0.540	1.441	0.000
H5	-0.199	-1.656	0.000
H6	-1.478	-0.789	0.882
H7	-1.478	-0.789	-0.882

	C1	C2	N3	H4	H5	H6	H7
C1		1.5056	1.2435	1.1012	2.1458	2.1396	2.1396
C2	1.5056		2.4392	2.2321	1.0886	1.0924	1.0924
N3	1.2435	2.4392		2.0137	2.5980	3.1405	3.1405
H4	1.1012	2.2321	2.0137		3.1150	2.5750	2.5750
H5	2.1458	1.0886	2.5980	3.1150		1.7796	1.7796
H6	2.1396	1.0924	3.1405	2.5750	1.7796		1.7646
H7	2.1396	1.0924	3.1405	2.5750	1.7796	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.590	C1	C2	H6	109.868
C1	C2	H7	109.868	C2	C1	N3	124.798
C2	C1	H4	116.953	N3	C1	H4	118.249
H5	C2	H6	109.361	H5	C2	H7	109.361
H6	C2	H7	107.741

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

using model chemistry: mPW1PW91/6-311G**

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	-0.018
2	C	-0.339
3	N	-0.213
4	H	0.134
5	H	0.149
6	H	0.144
7	H	0.144

	x	y	z	Total
	-2.791	-0.440	0.000	2.825
CHELPG
AIM
ESP

	x	y	z
x	5.192	0.342	0.000
y	0.342	4.028	0.000
z	0.000	0.000	2.998

<r²>	46.100
(<r²>)^1/2	6.790

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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