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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	-133.301008
Energy at 298.15K	-133.306525
HF Energy	-133.009998
Nuclear repulsion energy	70.351340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3468	3253	10.51
2	A'	3190	2991	15.07
3	A'	3089	2897	43.44
4	A'	3074	2883	26.90
5	A'	1766	1656	38.13
6	A'	1565	1468	9.11
7	A'	1503	1410	14.94
8	A'	1482	1389	27.23
9	A'	1327	1245	44.97
10	A'	1113	1044	32.89
11	A'	968	908	8.06
12	A'	510	478	19.91
13	A"	3138	2943	24.29
14	A"	1564	1467	10.83
15	A"	1181	1108	2.85
16	A"	1142	1071	20.62
17	A"	724	679	78.14
18	A"	179	168	2.39

Atom	x (Å)	y (Å)	z (Å)
C1	-1.053	-0.620	0.000
C2	0.000	0.458	0.000
N3	1.254	0.167	0.000
H4	-0.565	-1.599	0.000
H5	-1.696	-0.537	0.886
H6	-1.696	-0.537	-0.886
H7	-0.375	1.490	0.000
H8	1.871	0.986	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5071	2.4375	1.0935	1.0980	1.0980	2.2169	3.3357
C2	1.5071		1.2875	2.1336	2.1566	2.1566	1.0981	1.9438
N3	2.4375	1.2875		2.5357	3.1597	3.1597	2.0987	1.0252
H4	1.0935	2.1336	2.5357		1.7868	1.7868	3.0954	3.5521
H5	1.0980	2.1566	3.1597	1.7868		1.7716	2.5766	3.9781
H6	1.0980	2.1566	3.1597	1.7868	1.7716		2.5766	3.9781
H7	2.2169	1.0981	2.0987	3.0954	2.5766	2.5766		2.3015
H8	3.3357	1.9438	1.0252	3.5521	3.9781	3.9781	2.3015

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: CISD/6-31G

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	121.240	C1	C2	H7	115.733
C2	C1	H4	109.216	C2	C1	H5	110.776
C2	C1	H6	110.776	C2	N3	H8	113.906
N3	C2	H7	123.027	H4	C1	H5	109.236
H4	C1	H6	109.236	H5	C1	H6	107.563

	hartrees
Energy at 0K	-133.299627
Energy at 298.15K	-133.305103
HF Energy	-133.008516
Nuclear repulsion energy	70.202352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3419	3206	16.36
2	A'	3186	2987	46.62
3	A'	3150	2954	10.02
4	A'	3073	2881	11.91
5	A'	1748	1639	36.54
6	A'	1569	1471	21.08
7	A'	1498	1405	14.98
8	A'	1480	1388	9.61
9	A'	1329	1246	82.78
10	A'	1116	1046	31.32
11	A'	948	889	1.22
12	A'	503	472	10.04
13	A"	3144	2948	17.82
14	A"	1556	1460	9.52
15	A"	1194	1119	52.08
16	A"	1143	1072	21.19
17	A"	727	682	15.19
18	A"	157	147	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.041	-0.613	0.000
C2	0.000	0.488	0.000
N3	1.282	0.362	0.000
H4	-0.568	-1.603	0.000
H5	-1.686	-0.534	0.885
H6	-1.686	-0.534	-0.885
H7	-0.385	1.508	0.000
H8	1.601	-0.616	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5153	2.5192	1.0972	1.0976	1.0976	2.2204	2.6428
C2	1.5153		1.2878	2.1664	2.1607	2.1607	1.0909	1.9450
N3	2.5192	1.2878		2.6983	3.2233	3.2233	2.0231	1.0288
H4	1.0972	2.1664	2.6983		1.7818	1.7818	3.1165	2.3835
H5	1.0976	2.1607	3.2233	1.7818		1.7705	2.5778	3.4051
H6	1.0976	2.1607	3.2233	1.7818	1.7705		2.5778	3.4051
H7	2.2204	1.0909	2.0231	3.1165	2.5778	2.5778		2.9086
H8	2.6428	1.9450	1.0288	2.3835	3.4051	3.4051	2.9086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.799	C1	C2	H7	115.905
C2	C1	H4	111.035	C2	C1	H5	110.550
C2	C1	H6	110.550	C2	N3	H8	113.729
N3	C2	H7	116.296	H4	C1	H5	108.547
H4	C1	H6	108.547	H5	C1	H6	107.507

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: CISD/6-31G

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)