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	hartrees
Energy at 0K	-132.598007
Energy at 298.15K	-132.601796
HF Energy	-132.598007
Nuclear repulsion energy	64.417163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3060	1.65
2	A'	2975	2946	2.85
3	A'	2831	2803	12.25
4	A'	1741	1724	1.15
5	A'	1391	1378	14.98
6	A'	1302	1290	9.75
7	A'	1167	1156	1.84
8	A'	1017	1007	7.74
9	A'	895	887	4.97
10	A'	401	397	17.95
11	A"	3050	3021	1.24
12	A"	1397	1383	12.38
13	A"	1007	997	0.14
14	A"	709	702	12.40
15	A"	190	188	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.472	0.000
C2	-0.825	-0.771	0.000
N3	1.235	0.513	0.000
H4	-0.561	1.436	0.000
H5	-0.182	-1.658	0.000
H6	-1.476	-0.788	0.887
H7	-1.476	-0.788	-0.887

	C1	C2	N3	H4	H5	H6	H7
C1		1.4917	1.2358	1.1157	2.1374	2.1331	2.1331
C2	1.4917		2.4275	2.2227	1.0960	1.0998	1.0998
N3	1.2358	2.4275		2.0196	2.5921	3.1347	3.1347
H4	1.1157	2.2227	2.0196		3.1171	2.5627	2.5627
H5	2.1374	1.0960	2.5921	3.1171		1.7939	1.7939
H6	2.1331	1.0998	3.1347	2.5627	1.7939		1.7732
H7	2.1331	1.0998	3.1347	2.5627	1.7939	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.445	C1	C2	H6	109.877
C1	C2	H7	109.877	C2	C1	N3	125.494
C2	C1	H4	116.212	N3	C1	H4	118.294
H5	C2	H6	109.571	H5	C2	H7	109.571
H6	C2	H7	107.447

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

using model chemistry: SVWN/cc-pVTZ

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	-0.093
2	C	-0.295
3	N	-0.111
4	H	0.118
5	H	0.126
6	H	0.127
7	H	0.127

	x	y	z	Total
	-2.934	-0.540	0.000	2.983
CHELPG
AIM
ESP

	x	y	z
x	5.697	0.412	0.000
y	0.412	4.656	0.000
z	0.000	0.000	3.485

<r²>	46.005
(<r²>)^1/2	6.783

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

using model chemistry: SVWN/cc-pVTZ

States and conformations

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