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	hartrees
Energy at 0K	-133.282699
Energy at 298.15K	-133.286539
HF Energy	-133.282699
Nuclear repulsion energy	63.169065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3051	17.20
2	A'	3050	2932	9.36
3	A'	3025	2908	25.56
4	A'	1654	1590	0.43
5	A'	1498	1440	17.42
6	A'	1420	1365	13.81
7	A'	1263	1214	1.35
8	A'	1065	1024	13.01
9	A'	924	889	3.36
10	A'	427	410	16.63
11	A"	3132	3011	21.34
12	A"	1506	1448	18.82
13	A"	1079	1037	0.49
14	A"	762	733	23.74
15	A"	175	168	1.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.486	0.000
C2	-0.861	-0.771	0.000
N3	1.280	0.499	0.000
H4	-0.542	1.446	0.000
H5	-0.243	-1.673	0.000
H6	-1.507	-0.779	0.888
H7	-1.507	-0.779	-0.888

	C1	C2	N3	H4	H5	H6	H7
C1		1.5232	1.2805	1.1027	2.1724	2.1581	2.1581
C2	1.5232		2.4898	2.2395	1.0938	1.0977	1.0977
N3	1.2805	2.4898		2.0538	2.6533	3.1922	3.1922
H4	1.1027	2.2395	2.0538		3.1333	2.5822	2.5822
H5	2.1724	1.0938	2.6533	3.1333		1.7847	1.7847
H6	2.1581	1.0977	3.1922	2.5822	1.7847		1.7753
H7	2.1581	1.0977	3.1922	2.5822	1.7847	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.164	C1	C2	H6	109.794
C1	C2	H7	109.794	C2	C1	N3	125.030
C2	C1	H4	116.127	N3	C1	H4	118.843
H5	C2	H6	109.048	H5	C2	H7	109.048
H6	C2	H7	107.926

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

using model chemistry: B3LYP/SDD

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	-0.189
2	C	-0.623
3	N	-0.082
4	H	0.221
5	H	0.231
6	H	0.221
7	H	0.221

	x	y	z	Total
	-3.115	-0.444	0.000	3.146
CHELPG
AIM
ESP

	x	y	z
x	5.064	0.341	0.000
y	0.341	3.566	0.000
z	0.000	0.000	2.688

<r²>	47.342
(<r²>)^1/2	6.881

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

using model chemistry: B3LYP/SDD

States and conformations

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