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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	-133.698472
Energy at 298.15K	-133.693577
HF Energy	-133.072779
Nuclear repulsion energy	71.351285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3730	3730	1.18
2	A'	3304	3304	19.15
3	A'	3213	3213	62.44
4	A'	3184	3184	20.50
5	A'	1917	1917	92.98
6	A'	1609	1609	8.54
7	A'	1579	1579	36.55
8	A'	1526	1526	7.07
9	A'	1381	1381	29.45
10	A'	1152	1152	26.49
11	A'	983	983	5.72
12	A'	520	520	20.48
13	A"	3242	3242	29.58
14	A"	1614	1614	7.15
15	A"	1251	1251	11.36
16	A"	1178	1178	20.31
17	A"	741	741	58.41
18	A"	199	199	3.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.020	-0.654	0.000
C2	0.000	0.448	0.000
N3	1.230	0.212	0.000
H4	-0.526	-1.619	0.000
H5	-1.662	-0.577	0.877
H6	-1.662	-0.577	-0.877
H7	-0.403	1.461	0.000
H8	1.765	1.062	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5019	2.4115	1.0843	1.0894	1.0894	2.2035	3.2715
C2	1.5019		1.2525	2.1326	2.1409	2.1409	1.0901	1.8686
N3	2.4115	1.2525		2.5368	3.1239	3.1239	2.0554	1.0040
H4	1.0843	2.1326	2.5368		1.7738	1.7738	3.0823	3.5260
H5	1.0894	2.1409	3.1239	1.7738		1.7536	2.5516	3.8990
H6	1.0894	2.1409	3.1239	1.7738	1.7536		2.5516	3.8990
H7	2.2035	1.0901	2.0554	3.0823	2.5516	2.5516		2.2038
H8	3.2715	1.8686	1.0040	3.5260	3.8990	3.8990	2.2038

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: CBS-Q

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	121.954	C1	C2	H7	115.531
C2	C1	H4	110.044	C2	C1	H5	110.402
C2	C1	H6	110.402	C2	N3	H8	111.340
N3	C2	H7	122.514	H4	C1	H5	109.372
H4	C1	H6	109.372	H5	C1	H6	107.194

	hartrees
Energy at 0K	-133.697336
Energy at 298.15K	-133.703070
HF Energy	-133.071718
Nuclear repulsion energy	71.320554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3697	3697	3.22
2	A'	3280	3280	68.29
3	A'	3261	3261	2.31
4	A'	3185	3185	14.37
5	A'	1919	1919	99.58
6	A'	1616	1616	22.56
7	A'	1554	1554	17.98
8	A'	1528	1528	5.19
9	A'	1394	1394	65.63
10	A'	1151	1151	23.71
11	A'	972	972	1.21
12	A'	526	526	9.97
13	A"	3250	3250	22.63
14	A"	1608	1608	7.09
15	A"	1259	1259	48.72
16	A"	1183	1183	17.08
17	A"	754	754	18.16
18	A"	182	182	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	-1.005	-0.636	0.000
C2	0.000	0.484	0.000
N3	1.246	0.391	0.000
H4	-0.523	-1.610	0.000
H5	-1.647	-0.564	0.876
H6	-1.647	-0.564	-0.876
H7	-0.406	1.489	0.000
H8	1.530	-0.574	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5046	2.4747	1.0868	1.0887	1.0887	2.2079	2.5357
C2	1.5046		1.2497	2.1580	2.1400	2.1400	1.0841	1.8600
N3	2.4747	1.2497		2.6714	3.1709	3.1709	1.9835	1.0064
H4	1.0868	2.1580	2.6714		1.7679	1.7679	3.1013	2.2994
H5	1.0887	2.1400	3.1709	1.7679		1.7521	2.5544	3.2959
H6	1.0887	2.1400	3.1709	1.7679	1.7521		2.5544	3.2959
H7	2.2079	1.0841	1.9835	3.1013	2.5544	2.5544		2.8291
H8	2.5357	1.8600	1.0064	2.2994	3.2959	3.2959	2.8291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.680	C1	C2	H7	116.104
C2	C1	H4	111.754	C2	C1	H5	110.188
C2	C1	H6	110.188	C2	N3	H8	110.601
N3	C2	H7	116.215	H4	C1	H5	108.710
H4	C1	H6	108.710	H5	C1	H6	107.161

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)