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	hartrees
Energy at 0K	-132.530662
Energy at 298.15K	-132.534547
HF Energy	-132.530662
Nuclear repulsion energy	63.738595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3042	5.56
2	A'	3079	2939	4.36
3	A'	3022	2885	19.40
4	A'	1688	1611	0.39
5	A'	1536	1466	12.97
6	A'	1441	1375	11.75
7	A'	1289	1231	1.02
8	A'	1073	1024	13.49
9	A'	917	875	2.61
10	A'	429	410	15.41
11	A"	3146	3003	6.53
12	A"	1551	1480	15.69
13	A"	1105	1055	0.02
14	A"	777	742	22.09
15	A"	187	178	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.483	0.000
C2	-0.845	-0.776	0.000
N3	1.259	0.510	0.000
H4	-0.565	1.425	0.000
H5	-0.206	-1.660	0.000
H6	-1.486	-0.791	0.888
H7	-1.486	-0.791	-0.888

	C1	C2	N3	H4	H5	H6	H7
C1		1.5159	1.2591	1.0984	2.1529	2.1493	2.1493
C2	1.5159		2.4657	2.2187	1.0912	1.0952	1.0952
N3	1.2591	2.4657		2.0399	2.6184	3.1648	3.1648
H4	1.0984	2.2187	2.0399		3.1061	2.5590	2.5590
H5	2.1529	1.0912	2.6184	3.1061		1.7840	1.7840
H6	2.1493	1.0952	3.1648	2.5590	1.7840		1.7754
H7	2.1493	1.0952	3.1648	2.5590	1.7840	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.274	C1	C2	H6	109.748
C1	C2	H7	109.748	C2	C1	N3	125.123
C2	C1	H4	115.201	N3	C1	H4	119.676
H5	C2	H6	109.368	H5	C2	H7	109.368
H6	C2	H7	108.302

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

using model chemistry: mPW1PW91/3-21G

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	-0.004
2	C	-0.686
3	N	-0.299
4	H	0.247
5	H	0.252
6	H	0.246
7	H	0.246

	x	y	z	Total
	-2.688	-0.425	0.000	2.722
CHELPG
AIM
ESP

	x	y	z
x	4.537	0.288	0.000
y	0.288	3.435	0.000
z	0.000	0.000	2.367

<r²>	46.546
(<r²>)^1/2	6.822

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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