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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	-132.619950
Energy at 298.15K	-132.625458
HF Energy	-132.319921
Nuclear repulsion energy	70.114883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3118	15.39
2	A'	3188	3023	9.23
3	A'	3085	2925	7.77
4	A'	3051	2893	58.13
5	A'	1662	1575	11.81
6	A'	1577	1495	6.87
7	A'	1479	1402	12.59
8	A'	1423	1349	19.13
9	A'	1317	1248	64.30
10	A'	1094	1037	27.36
11	A'	920	872	10.64
12	A'	496	470	16.74
13	A"	3148	2984	14.58
14	A"	1588	1505	9.76
15	A"	1164	1103	1.21
16	A"	1137	1078	13.28
17	A"	714	677	71.64
18	A"	197	187	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	-1.058	-0.619	0.000
C2	0.000	0.466	0.000
N3	1.259	0.156	0.000
H4	-0.551	-1.587	0.000
H5	-1.695	-0.537	0.888
H6	-1.695	-0.537	-0.888
H7	-0.388	1.492	0.000
H8	1.865	0.998	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5155	2.4427	1.0926	1.0960	1.0960	2.2149	3.3403
C2	1.5155		1.2963	2.1257	2.1603	2.1603	1.0970	1.9392
N3	2.4427	1.2963		2.5124	3.1612	3.1612	2.1207	1.0377
H4	1.0926	2.1257	2.5124		1.7893	1.7893	3.0834	3.5382
H5	1.0960	2.1603	3.1612	1.7893		1.7754	2.5713	3.9771
H6	1.0960	2.1603	3.1612	1.7893	1.7754		2.5713	3.9771
H7	2.2149	1.0970	2.1207	3.0834	2.5713	2.5713		2.3063
H8	3.3403	1.9392	1.0377	3.5382	3.9771	3.9771	2.3063

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: MP2=FULL/3-21G*

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	120.425	C1	C2	H7	115.012
C2	C1	H4	108.086	C2	C1	H5	110.606
C2	C1	H6	110.606	C2	N3	H8	111.889
N3	C2	H7	124.563	H4	C1	H5	109.680
H4	C1	H6	109.680	H5	C1	H6	108.178

	hartrees
Energy at 0K	-132.619587
Energy at 298.15K	-132.625024
HF Energy	-132.319520
Nuclear repulsion energy	69.908389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3079	24.87
2	A'	3159	2995	33.75
3	A'	3138	2975	10.94
4	A'	3075	2915	6.86
5	A'	1633	1548	1.73
6	A'	1569	1488	22.11
7	A'	1480	1403	8.94
8	A'	1473	1397	22.61
9	A'	1305	1237	93.90
10	A'	1097	1040	25.07
11	A'	893	847	2.31
12	A'	491	465	8.33
13	A"	3148	2984	10.42
14	A"	1579	1497	8.49
15	A"	1187	1126	47.19
16	A"	1133	1074	13.18
17	A"	711	674	8.35
18	A"	157	149	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	-1.048	-0.620	0.000
C2	0.000	0.485	0.000
N3	1.291	0.373	0.000
H4	-0.566	-1.604	0.000
H5	-1.687	-0.538	0.887
H6	-1.687	-0.538	-0.887
H7	-0.400	1.500	0.000
H8	1.591	-0.624	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5229	2.5409	1.0961	1.0962	1.0962	2.2162	2.6392
C2	1.5229		1.2959	2.1648	2.1632	2.1632	1.0904	1.9397
N3	2.5409	1.2959		2.7125	3.2381	3.2381	2.0320	1.0412
H4	1.0961	2.1648	2.7125		1.7834	1.7834	3.1083	2.3695
H5	1.0962	2.1632	3.2381	1.7834		1.7736	2.5679	3.3973
H6	1.0962	2.1632	3.2381	1.7834	1.7736		2.5679	3.3973
H7	2.2162	1.0904	2.0320	3.1083	2.5679	2.5679		2.9112
H8	2.6392	1.9397	1.0412	2.3695	3.3973	3.3973	2.9112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.513	C1	C2	H7	114.993
C2	C1	H4	110.435	C2	C1	H5	110.307
C2	C1	H6	110.307	C2	N3	H8	111.728
N3	C2	H7	116.494	H4	C1	H5	108.870
H4	C1	H6	108.870	H5	C1	H6	107.995

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: MP2=FULL/3-21G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)