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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	-133.716145
Energy at 298.15K	-133.721653
HF Energy	-133.126071
Nuclear repulsion energy	71.245551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3323	0.47
2	A'	3199	3037	6.72
3	A'	3095	2939	23.57
4	A'	3087	2931	35.70
5	A'	1718	1631	45.10
6	A'	1497	1422	12.07
7	A'	1443	1370	19.92
8	A'	1403	1332	10.90
9	A'	1287	1222	33.00
10	A'	1074	1019	32.98
11	A'	947	899	5.30
12	A'	490	465	17.43
13	A"	3156	2996	8.93
14	A"	1506	1430	8.46
15	A"	1148	1089	3.63
16	A"	1092	1036	13.06
17	A"	698	662	51.41
18	A"	202	192	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	-1.032	-0.623	0.000
C2	0.000	0.448	0.000
N3	1.239	0.174	0.000
H4	-0.551	-1.594	0.000
H5	-1.668	-0.531	0.875
H6	-1.668	-0.531	-0.875
H7	-0.384	1.467	0.000
H8	1.791	1.026	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4870	2.4061	1.0828	1.0864	1.0864	2.1887	3.2689
C2	1.4870		1.2685	2.1146	2.1231	2.1231	1.0895	1.8817
N3	2.4061	1.2685		2.5156	3.1167	3.1167	2.0749	1.0155
H4	1.0828	2.1146	2.5156		1.7732	1.7732	3.0657	3.5141
H5	1.0864	2.1231	3.1167	1.7732		1.7507	2.5316	3.8930
H6	1.0864	2.1231	3.1167	1.7732	1.7507		2.5316	3.8930
H7	2.1887	1.0895	2.0749	3.0657	2.5316	2.5316		2.2187
H8	3.2689	1.8817	1.0155	3.5141	3.8930	3.8930	2.2187

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: MP2=FULL/cc-pVTZ

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	121.459	C1	C2	H7	115.446
C2	C1	H4	109.742	C2	C1	H5	110.202
C2	C1	H6	110.202	C2	N3	H8	110.463
N3	C2	H7	123.095	H4	C1	H5	109.653
H4	C1	H6	109.653	H5	C1	H6	107.354

	hartrees
Energy at 0K	-133.715018
Energy at 298.15K	-133.720515
HF Energy	-133.124842
Nuclear repulsion energy	71.217067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3463	3288	2.44
2	A'	3178	3017	21.41
3	A'	3144	2985	18.27
4	A'	3088	2931	6.24
5	A'	1713	1627	42.76
6	A'	1504	1428	25.56
7	A'	1444	1371	18.93
8	A'	1410	1338	7.35
9	A'	1287	1222	55.44
10	A'	1081	1026	23.01
11	A'	930	883	3.89
12	A'	493	468	8.11
13	A"	3157	2997	6.67
14	A"	1501	1425	9.10
15	A"	1171	1112	42.85
16	A"	1085	1031	8.92
17	A"	706	670	8.49
18	A"	191	181	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	-1.019	-0.607	0.000
C2	0.000	0.481	0.000
N3	1.266	0.360	0.000
H4	-0.548	-1.585	0.000
H5	-1.659	-0.523	0.874
H6	-1.659	-0.523	-0.874
H7	-0.390	1.493	0.000
H8	1.509	-0.630	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4908	2.4810	1.0849	1.0867	1.0867	2.1924	2.5279
C2	1.4908		1.2716	2.1374	2.1271	2.1271	1.0843	1.8741
N3	2.4810	1.2716		2.6596	3.1779	3.1779	2.0060	1.0198
H4	1.0849	2.1374	2.6596		1.7678	1.7678	3.0818	2.2680
H5	1.0867	2.1271	3.1779	1.7678		1.7479	2.5376	3.2882
H6	1.0867	2.1271	3.1779	1.7678	1.7479		2.5376	3.2882
H7	2.1924	1.0843	2.0060	3.0818	2.5376	2.5376		2.8484
H8	2.5279	1.8741	1.0198	2.2680	3.2882	3.2882	2.8484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.650	C1	C2	H7	115.828
C2	C1	H4	111.188	C2	C1	H5	110.247
C2	C1	H6	110.247	C2	N3	H8	109.255
N3	C2	H7	116.522	H4	C1	H5	108.990
H4	C1	H6	108.990	H5	C1	H6	107.074

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)