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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	-133.561893
Energy at 298.15K	-133.567378
HF Energy	-133.083006
Nuclear repulsion energy	70.846939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3309	4.92
2	A'	3237	3035	12.39
3	A'	3122	2927	35.11
4	A'	3112	2918	31.31
5	A'	1781	1670	39.50
6	A'	1540	1444	6.82
7	A'	1490	1397	18.67
8	A'	1449	1359	6.33
9	A'	1317	1235	33.60
10	A'	1096	1028	26.29
11	A'	958	898	5.00
12	A'	496	465	16.91
13	A"	3189	2990	19.58
14	A"	1542	1445	6.60
15	A"	1157	1085	6.49
16	A"	1115	1046	14.91
17	A"	697	653	52.35
18	A"	182	171	1.83

Atom	x (Å)	y (Å)	z (Å)
C1	-1.038	-0.629	0.000
C2	0.000	0.454	0.000
N3	1.246	0.175	0.000
H4	-0.550	-1.601	0.000
H5	-1.678	-0.545	0.879
H6	-1.678	-0.545	-0.879
H7	-0.381	1.480	0.000
H8	1.792	1.038	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5000	2.4210	1.0872	1.0913	1.0913	2.2089	3.2843
C2	1.5000		1.2767	2.1278	2.1418	2.1418	1.0943	1.8848
N3	2.4210	1.2767		2.5265	3.1372	3.1372	2.0854	1.0210
H4	1.0872	2.1278	2.5265		1.7780	1.7780	3.0858	3.5289
H5	1.0913	2.1418	3.1372	1.7780		1.7589	2.5603	3.9143
H6	1.0913	2.1418	3.1372	1.7780	1.7589		2.5603	3.9143
H7	2.2089	1.0943	2.0854	3.0858	2.5603	2.5603		2.2177
H8	3.2843	1.8848	1.0210	3.5289	3.9143	3.9143	2.2177

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: CCD/6-31G**

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	121.150	C1	C2	H7	115.856
C2	C1	H4	109.622	C2	C1	H5	110.495
C2	C1	H6	110.495	C2	N3	H8	109.733
N3	C2	H7	122.994	H4	C1	H5	109.403
H4	C1	H6	109.403	H5	C1	H6	107.384

	hartrees
Energy at 0K	-133.560916
Energy at 298.15K	-133.566376
HF Energy	-133.081965
Nuclear repulsion energy	70.783441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3274	8.85
2	A'	3211	3011	30.96
3	A'	3178	2979	23.65
4	A'	3112	2918	10.01
5	A'	1778	1667	39.47
6	A'	1546	1449	17.22
7	A'	1476	1384	19.62
8	A'	1456	1365	4.49
9	A'	1321	1239	51.79
10	A'	1100	1031	21.17
11	A'	942	884	1.97
12	A'	502	471	8.81
13	A"	3192	2993	15.17
14	A"	1535	1439	6.09
15	A"	1181	1108	44.59
16	A"	1110	1041	9.12
17	A"	701	657	11.96
18	A"	162	152	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	-1.024	-0.618	0.000
C2	0.000	0.485	0.000
N3	1.271	0.371	0.000
H4	-0.547	-1.598	0.000
H5	-1.666	-0.540	0.879
H6	-1.666	-0.540	-0.879
H7	-0.399	1.500	0.000
H8	1.528	-0.620	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5054	2.4995	1.0898	1.0911	1.0911	2.2082	2.5520
C2	1.5054		1.2761	2.1532	2.1449	2.1449	1.0900	1.8853
N3	2.4995	1.2761		2.6796	3.1986	3.1986	2.0151	1.0237
H4	1.0898	2.1532	2.6796		1.7730	1.7730	3.1007	2.2933
H5	1.0911	2.1449	3.1986	1.7730		1.7579	2.5576	3.3136
H6	1.0911	2.1449	3.1986	1.7730	1.7579		2.5576	3.3136
H7	2.2082	1.0900	2.0151	3.1007	2.5576	2.5576		2.8639
H8	2.5520	1.8853	1.0237	2.2933	3.3136	3.3136	2.8639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.763	C1	C2	H7	115.668
C2	C1	H4	111.121	C2	C1	H5	110.374
C2	C1	H6	110.374	C2	N3	H8	109.636
N3	C2	H7	116.569	H4	C1	H5	108.772
H4	C1	H6	108.772	H5	C1	H6	107.327

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: CCD/6-31G**

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)