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	hartrees
Energy at 0K	-133.257940
Energy at 298.15K	-133.261790
HF Energy	-133.257940
Nuclear repulsion energy	63.969126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3045	6.87
2	A'	3060	2933	7.29
3	A'	2998	2874	20.58
4	A'	1755	1682	1.23
5	A'	1480	1419	9.89
6	A'	1390	1333	4.24
7	A'	1252	1200	1.19
8	A'	1059	1015	10.78
9	A'	921	882	3.07
10	A'	428	411	16.92
11	A"	3135	3005	8.93
12	A"	1486	1424	10.22
13	A"	1065	1020	0.12
14	A"	745	714	10.97
15	A"	186	178	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.482	0.000
C2	-0.840	-0.772	0.000
N3	1.251	0.505	0.000
H4	-0.544	1.442	0.000
H5	-0.205	-1.660	0.000
H6	-1.486	-0.789	0.884
H7	-1.486	-0.789	-0.884

	C1	C2	N3	H4	H5	H6	H7
C1		1.5093	1.2514	1.1034	2.1520	2.1458	2.1458
C2	1.5093		2.4496	2.2337	1.0911	1.0950	1.0950
N3	1.2514	2.4496		2.0255	2.6089	3.1535	3.1535
H4	1.1034	2.2337	2.0255		3.1205	2.5778	2.5778
H5	2.1520	1.0911	2.6089	3.1205		1.7830	1.7830
H6	2.1458	1.0950	3.1535	2.5778	1.7830		1.7679
H7	2.1458	1.0950	3.1535	2.5778	1.7830	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.669	C1	C2	H6	109.938
C1	C2	H7	109.938	C2	C1	N3	124.816
C2	C1	H4	116.651	N3	C1	H4	118.534
H5	C2	H6	109.291	H5	C2	H7	109.291
H6	C2	H7	107.656

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

using model chemistry: B3PW91/6-31G**

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	0.094
2	C	-0.432
3	N	-0.297
4	H	0.147
5	H	0.167
6	H	0.160
7	H	0.160

	x	y	z	Total
	-2.765	-0.444	0.000	2.800
CHELPG
AIM
ESP

	x	y	z
x	4.997	0.320	0.000
y	0.320	3.797	0.000
z	0.000	0.000	2.732

<r²>	46.206
(<r²>)^1/2	6.798

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

using model chemistry: B3PW91/6-31G**

States and conformations

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