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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	-133.531150
Energy at 298.15K	-133.536629
HF Energy	-133.084975
Nuclear repulsion energy	70.377903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3460	3295	1.42
2	A'	3212	3059	7.31
3	A'	3084	2937	12.77
4	A'	3066	2920	59.97
5	A'	1710	1628	38.47
6	A'	1470	1400	9.20
7	A'	1430	1362	20.28
8	A'	1381	1315	7.78
9	A'	1275	1214	32.12
10	A'	1065	1014	28.89
11	A'	942	897	3.64
12	A'	483	460	15.53
13	A"	3171	3020	12.10
14	A"	1478	1408	8.15
15	A"	1122	1068	7.43
16	A"	1079	1028	10.07
17	A"	683	650	48.58
18	A"	202	192	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-1.042	-0.626	0.000
C2	0.000	0.457	0.000
N3	1.254	0.165	0.000
H4	-0.551	-1.610	0.000
H5	-1.691	-0.538	0.888
H6	-1.691	-0.538	-0.888
H7	-0.385	1.497	0.000
H8	1.794	1.044	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5031	2.4289	1.1001	1.1037	1.1037	2.2225	3.2913
C2	1.5031		1.2875	2.1392	2.1537	2.1537	1.1090	1.8874
N3	2.4289	1.2875		2.5317	3.1556	3.1556	2.1118	1.0314
H4	1.1001	2.1392	2.5317		1.8002	1.8002	3.1116	3.5415
H5	1.1037	2.1537	3.1556	1.8002		1.7768	2.5759	3.9288
H6	1.1037	2.1537	3.1556	1.8002	1.7768		2.5759	3.9288
H7	2.2225	1.1090	2.1118	3.1116	2.5759	2.5759		2.2251
H8	3.2913	1.8874	1.0314	3.5415	3.9288	3.9288	2.2251

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: MP2/cc-pVDZ

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	120.814	C1	C2	H7	115.787
C2	C1	H4	109.553	C2	C1	H5	110.481
C2	C1	H6	110.481	C2	N3	H8	108.459
N3	C2	H7	123.400	H4	C1	H5	109.541
H4	C1	H6	109.541	H5	C1	H6	107.207

	hartrees
Energy at 0K	-133.530238
Energy at 298.15K	-133.535671
HF Energy	-133.083999
Nuclear repulsion energy	70.308823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3421	3259	5.20
2	A'	3188	3037	19.02
3	A'	3133	2984	28.43
4	A'	3076	2930	9.45
5	A'	1705	1624	37.47
6	A'	1475	1405	22.31
7	A'	1430	1362	22.05
8	A'	1390	1324	4.67
9	A'	1277	1217	46.13
10	A'	1072	1021	18.68
11	A'	923	880	3.55
12	A'	483	460	7.66
13	A"	3171	3021	8.82
14	A"	1471	1401	8.55
15	A"	1155	1100	43.87
16	A"	1067	1016	5.77
17	A"	681	649	7.19
18	A"	172	164	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	-1.029	-0.617	0.000
C2	0.000	0.485	0.000
N3	1.282	0.371	0.000
H4	-0.551	-1.610	0.000
H5	-1.680	-0.534	0.888
H6	-1.680	-0.534	-0.888
H7	-0.400	1.514	0.000
H8	1.514	-0.637	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5079	2.5133	1.1025	1.1038	1.1038	2.2225	2.5433
C2	1.5079		1.2867	2.1662	2.1560	2.1560	1.1047	1.8842
N3	2.5133	1.2867		2.6986	3.2215	3.2215	2.0338	1.0342
H4	1.1025	2.1662	2.6986		1.7948	1.7948	3.1284	2.2825
H5	1.1038	2.1560	3.2215	1.7948		1.7757	2.5735	3.3164
H6	1.1038	2.1560	3.2215	1.7948	1.7757		2.5735	3.3164
H7	2.2225	1.1047	2.0338	3.1284	2.5735	2.5735		2.8795
H8	2.5433	1.8842	1.0342	2.2825	3.3164	3.3164	2.8795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.969	C1	C2	H7	115.718
C2	C1	H4	111.219	C2	C1	H5	110.330
C2	C1	H6	110.330	C2	N3	H8	108.057
N3	C2	H7	116.313	H4	C1	H5	108.878
H4	C1	H6	108.878	H5	C1	H6	107.099

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: MP2/cc-pVDZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)