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	hartrees
Energy at 0K	-133.273902
Energy at 298.15K	-133.277765
HF Energy	-133.273902
Nuclear repulsion energy	64.079093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3041	6.31
2	A'	3079	2929	6.86
3	A'	3026	2879	19.48
4	A'	1770	1684	1.48
5	A'	1488	1416	10.25
6	A'	1400	1332	4.79
7	A'	1261	1200	1.26
8	A'	1069	1017	11.05
9	A'	929	884	3.07
10	A'	432	411	17.27
11	A"	3155	3002	8.29
12	A"	1494	1421	10.52
13	A"	1073	1021	0.14
14	A"	751	714	11.06
15	A"	187	178	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.482	0.000
C2	-0.839	-0.769	0.000
N3	1.250	0.500	0.000
H4	-0.539	1.442	0.000
H5	-0.206	-1.656	0.000
H6	-1.484	-0.785	0.883
H7	-1.484	-0.785	-0.883

	C1	C2	N3	H4	H5	H6	H7
C1		1.5063	1.2498	1.1011	2.1479	2.1421	2.1421
C2	1.5063		2.4441	2.2313	1.0896	1.0934	1.0934
N3	1.2498	2.4441		2.0217	2.6017	3.1474	3.1474
H4	1.1011	2.2313	2.0217		3.1159	2.5757	2.5757
H5	2.1479	1.0896	2.6017	3.1159		1.7803	1.7803
H6	2.1421	1.0934	3.1474	2.5757	1.7803		1.7653
H7	2.1421	1.0934	3.1474	2.5757	1.7803	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.644	C1	C2	H6	109.950
C1	C2	H7	109.950	C2	C1	N3	124.685
C2	C1	H4	116.831	N3	C1	H4	118.484
H5	C2	H6	109.286	H5	C2	H7	109.286
H6	C2	H7	107.667

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

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	0.091
2	C	-0.441
3	N	-0.296
4	H	0.151
5	H	0.170
6	H	0.163
7	H	0.163

	x	y	z	Total
	-2.766	-0.430	0.000	2.799
CHELPG
AIM
ESP

	x	y	z
x	4.963	0.312	0.000
y	0.312	3.760	0.000
z	0.000	0.000	2.718

<r²>	46.071
(<r²>)^1/2	6.788

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

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

States and conformations

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