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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS NH up	¹A^'
1	2	no	CS NH down	¹A^'

	hartrees
Energy at 0K	-133.835002
Energy at 298.15K	-133.830060
HF Energy	-133.073839
Nuclear repulsion energy	71.417507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3723	3508	0.58
2	A'	3314	3123	19.69
3	A'	3230	3043	63.39
4	A'	3199	3015	20.35
5	A'	1922	1811	89.17
6	A'	1618	1525	7.81
7	A'	1585	1494	34.23
8	A'	1540	1451	8.94
9	A'	1388	1307	32.52
10	A'	1158	1091	27.60
11	A'	989	932	5.92
12	A'	524	493	20.15
13	A"	3251	3063	30.62
14	A"	1623	1529	7.46
15	A"	1256	1183	9.09
16	A"	1184	1115	21.69
17	A"	746	703	59.36
18	A"	195	183	3.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.040	-0.622	0.000
C2	0.000	0.453	0.000
N3	1.248	0.169	0.000
H4	-0.553	-1.599	0.000
H5	-1.682	-0.533	0.882
H6	-1.682	-0.533	-0.882
H7	-0.391	1.481	0.000
H8	1.816	1.020	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4959	2.4207	1.0909	1.0948	1.0948	2.2016	3.2950
C2	1.4959		1.2795	2.1248	2.1402	2.1402	1.1007	1.9028
N3	2.4207	1.2795		2.5236	3.1393	3.1393	2.0999	1.0239
H4	1.0909	2.1248	2.5236		1.7854	1.7854	3.0845	3.5321
H5	1.0948	2.1402	3.1393	1.7854		1.7644	2.5503	3.9282
H6	1.0948	2.1402	3.1393	1.7854	1.7644		2.5503	3.9282
H7	2.2016	1.1007	2.0999	3.0845	2.5503	2.5503		2.2552
H8	3.2950	1.9028	1.0239	3.5321	3.9282	3.9282	2.2552

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: G3

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.959	C1	C2	H7	115.557
C2	C1	H4	110.058	C2	C1	H5	110.421
C2	C1	H6	110.421	C2	N3	H8	111.409
N3	C2	H7	122.484	H4	C1	H5	109.335
H4	C1	H6	109.335	H5	C1	H6	107.217

	hartrees
Energy at 0K	-133.833952
Energy at 298.15K	-133.839688
HF Energy	-133.072800
Nuclear repulsion energy	71.388014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3691	3478	2.18
2	A'	3297	3107	69.78
3	A'	3276	3086	2.83
4	A'	3201	3016	14.55
5	A'	1924	1812	94.13
6	A'	1624	1530	21.75
7	A'	1565	1475	17.19
8	A'	1541	1452	6.25
9	A'	1399	1318	69.88
10	A'	1157	1090	24.75
11	A'	978	922	1.16
12	A'	529	499	10.19
13	A"	3260	3071	23.48
14	A"	1617	1523	7.23
15	A"	1263	1190	45.83
16	A"	1190	1121	19.64
17	A"	760	716	18.88
18	A"	178	167	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	-1.030	-0.611	0.000
C2	0.000	0.482	0.000
N3	1.277	0.365	0.000
H4	-0.556	-1.596	0.000
H5	-1.674	-0.529	0.881
H6	-1.674	-0.529	-0.881
H7	-0.389	1.504	0.000
H8	1.531	-0.632	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5015	2.5046	1.0932	1.0947	1.0947	2.2096	2.5602
C2	1.5015		1.2823	2.1515	2.1446	2.1446	1.0933	1.8929
N3	2.5046	1.2823		2.6848	3.2066	3.2066	2.0180	1.0286
H4	1.0932	2.1515	2.6848		1.7792	1.7792	3.1046	2.2989
H5	1.0947	2.1446	3.2066	1.7792		1.7625	2.5608	3.3249
H6	1.0947	2.1446	3.2066	1.7792	1.7625		2.5608	3.3249
H7	2.2096	1.0933	2.0180	3.1046	2.5608	2.5608		2.8714
H8	2.5602	1.8929	1.0286	2.2989	3.3249	3.3249	2.8714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.614	C1	C2	H7	116.062
C2	C1	H4	111.713	C2	C1	H5	110.208
C2	C1	H6	110.208	C2	N3	H8	110.738
N3	C2	H7	116.325	H4	C1	H5	108.703
H4	C1	H6	108.703	H5	C1	H6	107.178

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: G3

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)