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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	-133.556324
Energy at 298.15K	-133.561786
HF Energy	-133.087477
Nuclear repulsion energy	70.818205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3316	1.54
2	A'	3249	3051	7.55
3	A'	3123	2933	29.17
4	A'	3115	2926	36.38
5	A'	1716	1611	52.36
6	A'	1522	1430	14.75
7	A'	1461	1372	11.55
8	A'	1426	1340	10.41
9	A'	1297	1218	27.08
10	A'	1084	1018	32.37
11	A'	956	897	4.64
12	A'	494	464	18.94
13	A"	3204	3009	11.52
14	A"	1523	1430	10.55
15	A"	1137	1068	0.68
16	A"	1099	1032	18.29
17	A"	691	649	64.12
18	A"	175	165	2.21

Atom	x (Å)	y (Å)	z (Å)
C1	-1.044	-0.615	0.000
C2	0.000	0.452	0.000
N3	1.251	0.159	0.000
H4	-0.571	-1.593	0.000
H5	-1.683	-0.519	0.878
H6	-1.683	-0.519	-0.878
H7	-0.362	1.484	0.000
H8	1.807	1.015	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4926	2.4222	1.0863	1.0901	1.0901	2.2068	3.2848
C2	1.4926		1.2847	2.1223	2.1322	2.1322	1.0939	1.8933
N3	2.4222	1.2847		2.5271	3.1368	3.1368	2.0872	1.0212
H4	1.0863	2.1223	2.5271		1.7778	1.7778	3.0834	3.5293
H5	1.0901	2.1322	3.1368	1.7778		1.7561	2.5550	3.9127
H6	1.0901	2.1322	3.1368	1.7778	1.7561		2.5550	3.9127
H7	2.2068	1.0939	2.0872	3.0834	2.5550	2.5550		2.2195
H8	3.2848	1.8933	1.0212	3.5293	3.9127	3.9127	2.2195

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: MP2=FULL/6-31+G**

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	121.236	C1	C2	H7	116.277
C2	C1	H4	109.756	C2	C1	H5	110.323
C2	C1	H6	110.323	C2	N3	H8	109.862
N3	C2	H7	122.486	H4	C1	H5	109.540
H4	C1	H6	109.540	H5	C1	H6	107.321

	hartrees
Energy at 0K	-133.554622
Energy at 298.15K	-133.560065
HF Energy	-133.085996
Nuclear repulsion energy	70.752983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3495	3282	3.92
2	A'	3227	3031	23.69
3	A'	3192	2998	19.55
4	A'	3116	2926	8.61
5	A'	1708	1604	49.78
6	A'	1528	1435	25.44
7	A'	1459	1370	14.83
8	A'	1440	1352	4.20
9	A'	1293	1214	43.11
10	A'	1091	1025	23.07
11	A'	936	879	2.91
12	A'	495	465	10.43
13	A"	3209	3014	8.19
14	A"	1517	1425	9.85
15	A"	1168	1097	47.21
16	A"	1091	1025	10.52
17	A"	691	649	12.20
18	A"	163	153	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	-1.030	-0.607	0.000
C2	0.000	0.483	0.000
N3	1.278	0.357	0.000
H4	-0.562	-1.589	0.000
H5	-1.669	-0.520	0.878
H6	-1.669	-0.520	-0.878
H7	-0.383	1.502	0.000
H8	1.521	-0.637	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4997	2.5009	1.0885	1.0898	1.0898	2.2060	2.5517
C2	1.4997		1.2838	2.1475	2.1365	2.1365	1.0884	1.8893
N3	2.5009	1.2838		2.6782	3.1977	3.1977	2.0168	1.0236
H4	1.0885	2.1475	2.6782		1.7725	1.7725	3.0968	2.2907
H5	1.0898	2.1365	3.1977	1.7725		1.7565	2.5526	3.3115
H6	1.0898	2.1365	3.1977	1.7725	1.7565		2.5526	3.3115
H7	2.2060	1.0884	2.0168	3.0968	2.5526	2.5526		2.8638
H8	2.5517	1.8893	1.0236	2.2907	3.3115	3.3115	2.8638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.744	C1	C2	H7	116.031
C2	C1	H4	111.145	C2	C1	H5	110.184
C2	C1	H6	110.184	C2	N3	H8	109.419
N3	C2	H7	116.225	H4	C1	H5	108.919
H4	C1	H6	108.919	H5	C1	H6	107.398

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)