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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	-133.567332
Energy at 298.15K	-133.572803
HF Energy	-133.085124
Nuclear repulsion energy	70.296603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3447	3307	4.15
2	A'	3176	3047	11.68
3	A'	3061	2937	20.85
4	A'	3046	2922	54.95
5	A'	1739	1669	48.27
6	A'	1474	1414	6.61
7	A'	1446	1387	27.03
8	A'	1391	1335	6.03
9	A'	1283	1231	28.33
10	A'	1068	1025	26.47
11	A'	939	901	3.61
12	A'	483	464	15.40
13	A"	3132	3005	18.08
14	A"	1480	1420	6.89
15	A"	1124	1078	6.62
16	A"	1080	1037	11.52
17	A"	681	654	46.03
18	A"	195	187	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	-1.041	-0.636	0.000
C2	0.000	0.456	0.000
N3	1.254	0.178	0.000
H4	-0.545	-1.620	0.000
H5	-1.691	-0.550	0.891
H6	-1.691	-0.550	-0.891
H7	-0.393	1.495	0.000
H8	1.791	1.058	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5090	2.4345	1.1022	1.1060	1.1060	2.2276	3.2999
C2	1.5090		1.2842	2.1473	2.1601	2.1601	1.1104	1.8893
N3	2.4345	1.2842		2.5435	3.1611	3.1611	2.1084	1.0314
H4	1.1022	2.1473	2.5435		1.8031	1.8031	3.1194	3.5542
H5	1.1060	2.1601	3.1611	1.8031		1.7818	2.5813	3.9374
H6	1.1060	2.1601	3.1611	1.8031	1.7818		2.5813	3.9374
H7	2.2276	1.1104	2.1084	3.1194	2.5813	2.5813		2.2269
H8	3.2999	1.8893	1.0314	3.5542	3.9374	3.9374	2.2269

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: QCISD/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	121.081	C1	C2	H7	115.678
C2	C1	H4	109.659	C2	C1	H5	110.441
C2	C1	H6	110.441	C2	N3	H8	108.867
N3	C2	H7	123.241	H4	C1	H5	109.474
H4	C1	H6	109.474	H5	C1	H6	107.312

	hartrees
Energy at 0K	-133.566570
Energy at 298.15K	-133.572001
HF Energy	-133.084114
Nuclear repulsion energy	70.245411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3407	3269	8.57
2	A'	3152	3024	27.37
3	A'	3111	2985	25.67
4	A'	3053	2929	12.50
5	A'	1737	1667	49.94
6	A'	1479	1419	21.34
7	A'	1438	1379	22.01
8	A'	1399	1343	3.46
9	A'	1291	1238	46.50
10	A'	1075	1031	16.23
11	A'	922	885	2.53
12	A'	485	465	7.77
13	A"	3134	3007	13.87
14	A"	1473	1413	7.17
15	A"	1150	1104	43.13
16	A"	1071	1028	5.26
17	A"	685	657	8.09
18	A"	167	160	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	-1.028	-0.624	0.000
C2	0.000	0.487	0.000
N3	1.279	0.377	0.000
H4	-0.543	-1.617	0.000
H5	-1.679	-0.544	0.890
H6	-1.679	-0.544	-0.890
H7	-0.407	1.515	0.000
H8	1.523	-0.628	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5136	2.5145	1.1046	1.1060	1.1060	2.2277	2.5506
C2	1.5136		1.2836	2.1728	2.1624	2.1624	1.1061	1.8875
N3	2.5145	1.2836		2.7010	3.2236	3.2236	2.0345	1.0344
H4	1.1046	2.1728	2.7010		1.7980	1.7980	3.1352	2.2904
H5	1.1060	2.1624	3.2236	1.7980		1.7805	2.5794	3.3245
H6	1.1060	2.1624	3.2236	1.7980	1.7805		2.5794	3.3245
H7	2.2277	1.1061	2.0345	3.1352	2.5794	2.5794		2.8845
H8	2.5506	1.8875	1.0344	2.2904	3.3245	3.3245	2.8845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.850	C1	C2	H7	115.626
C2	C1	H4	111.214	C2	C1	H5	110.306
C2	C1	H6	110.306	C2	N3	H8	108.557
N3	C2	H7	116.524	H4	C1	H5	108.850
H4	C1	H6	108.850	H5	C1	H6	107.208

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)