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	hartrees
Energy at 0K	-133.134847
Energy at 298.15K	-133.138644
HF Energy	-133.134847
Nuclear repulsion energy	63.641375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3067	5.78
2	A'	2982	2951	6.46
3	A'	2883	2853	19.29
4	A'	1691	1674	0.62
5	A'	1422	1407	8.57
6	A'	1325	1311	2.32
7	A'	1195	1183	1.08
8	A'	1011	1001	8.71
9	A'	889	880	3.87
10	A'	405	401	15.63
11	A"	3054	3022	6.46
12	A"	1428	1413	7.64
13	A"	1020	1009	0.05
14	A"	716	709	8.62
15	A"	193	191	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.482	0.000
C2	-0.840	-0.780	0.000
N3	1.255	0.517	0.000
H4	-0.565	1.441	0.000
H5	-0.198	-1.672	0.000
H6	-1.492	-0.797	0.889
H7	-1.492	-0.797	-0.889

	C1	C2	N3	H4	H5	H6	H7
C1		1.5161	1.2558	1.1132	2.1628	2.1567	2.1567
C2	1.5161		2.4642	2.2381	1.0983	1.1027	1.1027
N3	1.2558	2.4642		2.0417	2.6273	3.1722	3.1722
H4	1.1132	2.2381	2.0417		3.1343	2.5800	2.5800
H5	2.1628	1.0983	2.6273	3.1343		1.7970	1.7970
H6	2.1567	1.1027	3.1722	2.5800	1.7970		1.7783
H7	2.1567	1.1027	3.1722	2.5800	1.7970	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.620	C1	C2	H6	109.881
C1	C2	H7	109.881	C2	C1	N3	125.230
C2	C1	H4	115.839	N3	C1	H4	118.931
H5	C2	H6	109.459	H5	C2	H7	109.459
H6	C2	H7	107.482

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.075
2	C	-0.453
3	N	-0.226
4	H	0.132
5	H	0.160
6	H	0.157
7	H	0.157

	x	y	z	Total
	-2.698	-0.493	0.000	2.742
CHELPG
AIM
ESP

	x	y	z
x	5.170	0.412	0.000
y	0.412	4.140	0.000
z	0.000	0.000	3.028

<r²>	46.578
(<r²>)^1/2	6.825

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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