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	hartrees
Energy at 0K	-133.241532
Energy at 298.15K	-133.245394
HF Energy	-133.241532
Nuclear repulsion energy	64.065563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3072	5.08
2	A'	3075	2956	7.70
3	A'	2988	2872	19.05
4	A'	1774	1705	1.57
5	A'	1445	1389	11.00
6	A'	1363	1310	2.94
7	A'	1227	1179	1.53
8	A'	1055	1014	9.75
9	A'	923	887	3.39
10	A'	420	404	17.01
11	A"	3157	3035	6.55
12	A"	1451	1395	9.69
13	A"	1051	1010	0.18
14	A"	741	712	10.13
15	A"	199	191	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.479	0.000
C2	-0.836	-0.771	0.000
N3	1.247	0.506	0.000
H4	-0.547	1.444	0.000
H5	-0.198	-1.661	0.000
H6	-1.484	-0.788	0.887
H7	-1.484	-0.788	-0.887

	C1	C2	N3	H4	H5	H6	H7
C1		1.5042	1.2470	1.1089	2.1498	2.1433	2.1433
C2	1.5042		2.4431	2.2343	1.0947	1.0984	1.0984
N3	1.2470	2.4431		2.0238	2.6048	3.1491	3.1491
H4	1.1089	2.2343	2.0238		3.1249	2.5780	2.5780
H5	2.1498	1.0947	2.6048	3.1249		1.7895	1.7895
H6	2.1433	1.0984	3.1491	2.5780	1.7895		1.7732
H7	2.1433	1.0984	3.1491	2.5780	1.7895	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.629	C1	C2	H6	109.893
C1	C2	H7	109.893	C2	C1	N3	124.982
C2	C1	H4	116.718	N3	C1	H4	118.301
H5	C2	H6	109.365	H5	C2	H7	109.365
H6	C2	H7	107.640

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

using model chemistry: B1B95/cc-pVDZ

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	-0.042
2	C	-0.039
3	N	-0.144
4	H	0.045
5	H	0.056
6	H	0.062
7	H	0.062

	x	y	z	Total
	-2.654	-0.444	0.000	2.690
CHELPG
AIM
ESP

	x	y	z
x	5.008	0.338	0.000
y	0.338	3.979	0.000
z	0.000	0.000	2.851

<r²>	46.104
(<r²>)^1/2	6.790

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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