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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	-132.645483
Energy at 298.15K	-132.650964
HF Energy	-132.319794
Nuclear repulsion energy	69.979711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3147	22.15
2	A'	3125	3028	11.70
3	A'	3027	2934	11.24
4	A'	2997	2905	54.14
5	A'	1668	1616	14.77
6	A'	1557	1509	6.18
7	A'	1463	1418	11.64
8	A'	1431	1387	31.96
9	A'	1309	1268	59.56
10	A'	1086	1053	24.56
11	A'	902	875	9.87
12	A'	490	475	16.57
13	A"	3080	2985	18.17
14	A"	1564	1516	8.99
15	A"	1142	1107	1.34
16	A"	1122	1087	13.46
17	A"	700	679	69.36
18	A"	189	183	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	-1.056	-0.630	0.000
C2	0.000	0.467	0.000
N3	1.258	0.168	0.000
H4	-0.544	-1.599	0.000
H5	-1.697	-0.550	0.891
H6	-1.697	-0.550	-0.891
H7	-0.396	1.494	0.000
H8	1.865	1.011	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5226	2.4479	1.0966	1.1004	1.1004	2.2241	3.3507
C2	1.5226		1.2931	2.1366	2.1694	2.1694	1.1010	1.9429
N3	2.4479	1.2931		2.5238	3.1684	3.1684	2.1202	1.0392
H4	1.0966	2.1366	2.5238		1.7957	1.7957	3.0969	3.5522
H5	1.1004	2.1694	3.1684	1.7957		1.7827	2.5812	3.9895
H6	1.1004	2.1694	3.1684	1.7957	1.7827		2.5812	3.9895
H7	2.2241	1.1010	2.1202	3.0969	2.5812	2.5812		2.3122
H8	3.3507	1.9429	1.0392	3.5522	3.9895	3.9895	2.3122

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: QCISD/3-21G

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	120.552	C1	C2	H7	114.982
C2	C1	H4	108.220	C2	C1	H5	110.565
C2	C1	H6	110.565	C2	N3	H8	112.364
N3	C2	H7	124.466	H4	C1	H5	109.641
H4	C1	H6	109.641	H5	C1	H6	108.202

	hartrees
Energy at 0K	-132.645212
Energy at 298.15K	-132.650629
HF Energy	-132.319370
Nuclear repulsion energy	69.795841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3106	30.13
2	A'	3097	3002	40.43
3	A'	3078	2983	6.27
4	A'	3018	2925	9.00
5	A'	1645	1594	8.85
6	A'	1556	1508	21.51
7	A'	1463	1418	9.20
8	A'	1457	1412	25.95
9	A'	1310	1270	94.80
10	A'	1084	1051	22.37
11	A'	880	852	1.98
12	A'	487	472	8.32
13	A"	3081	2986	13.48
14	A"	1557	1509	7.86
15	A"	1163	1128	49.53
16	A"	1118	1083	9.75
17	A"	702	680	8.63
18	A"	151	147	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	-1.046	-0.628	0.000
C2	0.000	0.489	0.000
N3	1.288	0.379	0.000
H4	-0.557	-1.614	0.000
H5	-1.688	-0.549	0.890
H6	-1.688	-0.549	-0.890
H7	-0.408	1.504	0.000
H8	1.599	-0.616	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5297	2.5418	1.1002	1.1005	1.1005	2.2252	2.6445
C2	1.5297		1.2927	2.1750	2.1720	2.1720	1.0944	1.9434
N3	2.5418	1.2927		2.7161	3.2419	3.2419	2.0354	1.0429
H4	1.1002	2.1750	2.7161		1.7900	1.7900	3.1214	2.3756
H5	1.1005	2.1720	3.2419	1.7900		1.7808	2.5778	3.4056
H6	1.1005	2.1720	3.2419	1.7900	1.7808		2.5778	3.4056
H7	2.2252	1.0944	2.0354	3.1214	2.5778	2.5778		2.9196
H8	2.6445	1.9434	1.0429	2.3756	3.4056	3.4056	2.9196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.270	C1	C2	H7	114.975
C2	C1	H4	110.521	C2	C1	H5	110.272
C2	C1	H6	110.272	C2	N3	H8	112.185
N3	C2	H7	116.756	H4	C1	H5	108.852
H4	C1	H6	108.852	H5	C1	H6	108.011

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: QCISD/3-21G

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)