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	hartrees
Energy at 0K	-133.361840
Energy at 298.15K	-133.365701
HF Energy	-133.361840
Nuclear repulsion energy	64.186237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3022	7.58
2	A'	3038	2925	8.06
3	A'	2956	2845	17.29
4	A'	1732	1667	2.11
5	A'	1475	1420	10.96
6	A'	1389	1337	3.12
7	A'	1248	1202	1.95
8	A'	1050	1011	9.83
9	A'	907	873	3.20
10	A'	434	418	18.55
11	A"	3096	2980	8.67
12	A"	1480	1425	8.98
13	A"	1070	1030	0.80
14	A"	749	721	9.83
15	A"	187	180	1.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.486	0.000
C2	-0.837	-0.769	0.000
N3	1.245	0.496	0.000
H4	-0.527	1.449	0.000
H5	-0.204	-1.652	0.000
H6	-1.481	-0.786	0.881
H7	-1.481	-0.786	-0.881

	C1	C2	N3	H4	H5	H6	H7
C1		1.5083	1.2452	1.0974	2.1480	2.1419	2.1419
C2	1.5083		2.4364	2.2389	1.0874	1.0913	1.0913
N3	1.2452	2.4364		2.0117	2.5914	3.1387	3.1387
H4	1.0974	2.2389	2.0117		3.1178	2.5849	2.5849
H5	2.1480	1.0874	2.5914	3.1178		1.7770	1.7770
H6	2.1419	1.0913	3.1387	2.5849	1.7770		1.7627
H7	2.1419	1.0913	3.1387	2.5849	1.7770	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.642	C1	C2	H6	109.919
C1	C2	H7	109.919	C2	C1	N3	124.185
C2	C1	H4	117.597	N3	C1	H4	118.217
H5	C2	H6	109.293	H5	C2	H7	109.293
H6	C2	H7	107.718

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.050
2	C	-0.187
3	N	-0.143
4	H	0.094
5	H	0.097
6	H	0.094
7	H	0.094

	x	y	z	Total
	-2.874	-0.496	0.000	2.917
CHELPG
AIM
ESP

	x	y	z
x	5.663	0.411	0.000
y	0.411	4.492	0.000
z	0.000	0.000	3.575

<r²>	46.423
(<r²>)^1/2	6.813

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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