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	hartrees
Energy at 0K	-132.568416
Energy at 298.15K	-132.572287
HF Energy	-132.568416
Nuclear repulsion energy	63.564652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3046	7.90
2	A'	3057	2950	5.85
3	A'	2978	2874	22.00
4	A'	1669	1610	0.45
5	A'	1536	1482	10.58
6	A'	1436	1386	6.99
7	A'	1285	1240	0.93
8	A'	1062	1025	11.40
9	A'	892	861	2.43
10	A'	426	411	15.05
11	A"	3113	3004	9.52
12	A"	1550	1496	12.87
13	A"	1101	1062	0.05
14	A"	770	743	18.32
15	A"	187	181	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.485	0.000
C2	-0.844	-0.786	0.000
N3	1.259	0.523	0.000
H4	-0.577	1.421	0.000
H5	-0.200	-1.668	0.000
H6	-1.485	-0.803	0.888
H7	-1.485	-0.803	-0.888

	C1	C2	N3	H4	H5	H6	H7
C1		1.5251	1.2596	1.1004	2.1614	2.1572	2.1572
C2	1.5251		2.4769	2.2232	1.0917	1.0959	1.0959
N3	1.2596	2.4769		2.0444	2.6320	3.1748	3.1748
H4	1.1004	2.2232	2.0444		3.1118	2.5616	2.5616
H5	2.1614	1.0917	2.6320	3.1118		1.7856	1.7856
H6	2.1572	1.0959	3.1748	2.5616	1.7856		1.7768
H7	2.1572	1.0959	3.1748	2.5616	1.7856	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.269	C1	C2	H6	109.694
C1	C2	H7	109.694	C2	C1	N3	125.342
C2	C1	H4	114.754	N3	C1	H4	119.904
H5	C2	H6	109.417	H5	C2	H7	109.417
H6	C2	H7	108.320

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

using model chemistry: B3LYP/3-21G

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	0.020
2	C	-0.607
3	N	-0.295
4	H	0.218
5	H	0.225
6	H	0.220
7	H	0.220

	x	y	z	Total
	-2.620	-0.443	0.000	2.657
CHELPG
AIM
ESP

	x	y	z
x	4.549	0.298	0.000
y	0.298	3.465	0.000
z	0.000	0.000	2.371

<r²>	46.828
(<r²>)^1/2	6.843

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

using model chemistry: B3LYP/3-21G

States and conformations

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