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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	-133.636797
Energy at 298.15K	-133.642279
HF Energy	-133.109535
Nuclear repulsion energy	70.794457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3318	0.60
2	A'	3203	3038	8.99
3	A'	3082	2924	12.71
4	A'	3068	2911	56.19
5	A'	1708	1621	39.68
6	A'	1495	1418	11.43
7	A'	1444	1370	19.10
8	A'	1401	1329	11.40
9	A'	1289	1222	32.43
10	A'	1074	1019	31.13
11	A'	944	896	4.23
12	A'	490	465	16.61
13	A"	3160	2998	13.67
14	A"	1498	1421	9.42
15	A"	1133	1075	5.38
16	A"	1091	1035	12.88
17	A"	686	651	52.43
18	A"	192	182	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	-1.038	-0.625	0.000
C2	0.000	0.455	0.000
N3	1.247	0.168	0.000
H4	-0.548	-1.599	0.000
H5	-1.680	-0.537	0.882
H6	-1.680	-0.537	-0.882
H7	-0.379	1.486	0.000
H8	1.789	1.035	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4979	2.4191	1.0906	1.0944	1.0944	2.2115	3.2782
C2	1.4979		1.2795	2.1255	2.1410	2.1410	1.0988	1.8804
N3	2.4191	1.2795		2.5189	3.1374	3.1374	2.0931	1.0221
H4	1.0906	2.1255	2.5189		1.7855	1.7855	3.0896	3.5210
H5	1.0944	2.1410	3.1374	1.7855		1.7644	2.5618	3.9090
H6	1.0944	2.1410	3.1374	1.7855	1.7644		2.5618	3.9090
H7	2.2115	1.0988	2.0931	3.0896	2.5618	2.5618		2.2141
H8	3.2782	1.8804	1.0221	3.5210	3.9090	3.9090	2.2141

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: MP2=FULL/6-311G**

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	120.944	C1	C2	H7	115.935
C2	C1	H4	109.395	C2	C1	H5	110.393
C2	C1	H6	110.393	C2	N3	H8	109.056
N3	C2	H7	123.122	H4	C1	H5	109.605
H4	C1	H6	109.605	H5	C1	H6	107.425

	hartrees
Energy at 0K	-133.635272
Energy at 298.15K	-133.640705
HF Energy	-133.108104
Nuclear repulsion energy	70.722213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3460	3282	4.05
2	A'	3179	3016	22.91
3	A'	3132	2971	26.27
4	A'	3075	2917	8.38
5	A'	1700	1613	38.04
6	A'	1499	1422	23.33
7	A'	1446	1372	21.02
8	A'	1409	1337	6.94
9	A'	1290	1223	49.21
10	A'	1080	1025	19.47
11	A'	925	878	2.93
12	A'	488	463	8.70
13	A"	3162	2999	10.21
14	A"	1492	1416	9.77
15	A"	1165	1105	44.90
16	A"	1079	1024	6.67
17	A"	683	648	8.56
18	A"	163	155	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	-1.025	-0.615	0.000
C2	0.000	0.484	0.000
N3	1.274	0.368	0.000
H4	-0.546	-1.598	0.000
H5	-1.668	-0.533	0.882
H6	-1.668	-0.533	-0.882
H7	-0.395	1.504	0.000
H8	1.508	-0.630	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5032	2.5010	1.0932	1.0944	1.0944	2.2116	2.5331
C2	1.5032		1.2795	2.1525	2.1434	2.1434	1.0942	1.8746
N3	2.5010	1.2795		2.6797	3.2012	3.2012	2.0191	1.0249
H4	1.0932	2.1525	2.6797		1.7806	1.7806	3.1063	2.2709
H5	1.0944	2.1434	3.2012	1.7806		1.7633	2.5593	3.2976
H6	1.0944	2.1434	3.2012	1.7806	1.7633		2.5593	3.2976
H7	2.2116	1.0942	2.0191	3.1063	2.5593	2.5593		2.8592
H8	2.5331	1.8746	1.0249	2.2709	3.2976	3.2976	2.8592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.808	C1	C2	H7	115.856
C2	C1	H4	111.019	C2	C1	H5	110.220
C2	C1	H6	110.220	C2	N3	H8	108.365
N3	C2	H7	116.336	H4	C1	H5	108.974
H4	C1	H6	108.974	H5	C1	H6	107.345

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: MP2=FULL/6-311G**

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)