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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	-133.332674
Energy at 298.15K	-133.338154
HF Energy	-133.008353
Nuclear repulsion energy	69.982641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3368	3232	17.08
2	A'	3127	3000	16.25
3	A'	3030	2907	45.15
4	A'	3016	2894	21.97
5	A'	1717	1648	21.82
6	A'	1540	1477	7.54
7	A'	1475	1415	12.40
8	A'	1452	1393	21.17
9	A'	1307	1254	44.64
10	A'	1094	1049	30.07
11	A'	952	913	8.04
12	A'	501	481	19.02
13	A"	3081	2956	24.61
14	A"	1537	1475	9.79
15	A"	1150	1103	1.97
16	A"	1120	1075	19.11
17	A"	706	677	75.33
18	A"	176	169	2.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.059	-0.618	0.000
C2	0.000	0.462	0.000
N3	1.261	0.160	0.000
H4	-0.569	-1.602	0.000
H5	-1.705	-0.535	0.891
H6	-1.705	-0.535	-0.891
H7	-0.371	1.501	0.000
H8	1.879	0.988	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5130	2.4476	1.0997	1.1036	1.1036	2.2285	3.3487
C2	1.5130		1.2967	2.1413	2.1669	2.1669	1.1035	1.9512
N3	2.4476	1.2967		2.5407	3.1744	3.1744	2.1124	1.0329
H4	1.0997	2.1413	2.5407		1.7960	1.7960	3.1099	3.5638
H5	1.1036	2.1669	3.1744	1.7960		1.7818	2.5922	3.9950
H6	1.1036	2.1669	3.1744	1.7960	1.7818		2.5922	3.9950
H7	2.2285	1.1035	2.1124	3.1099	2.5922	2.5922		2.3079
H8	3.3487	1.9512	1.0329	3.5638	3.9950	3.9950	2.3079

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	120.985	C1	C2	H7	115.912
C2	C1	H4	109.059	C2	C1	H5	110.846
C2	C1	H6	110.846	C2	N3	H8	113.287
N3	C2	H7	123.104	H4	C1	H5	109.202
H4	C1	H6	109.202	H5	C1	H6	107.651

	hartrees
Energy at 0K	-133.331347
Energy at 298.15K	-133.336783
HF Energy	-133.006866
Nuclear repulsion energy	69.824106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3320	3186	23.79
2	A'	3123	2997	45.00
3	A'	3089	2964	10.86
4	A'	3012	2890	12.33
5	A'	1700	1631	18.92
6	A'	1543	1481	17.79
7	A'	1468	1409	14.19
8	A'	1454	1395	11.92
9	A'	1307	1254	72.44
10	A'	1095	1051	28.45
11	A'	930	893	1.37
12	A'	495	475	9.89
13	A"	3085	2960	18.60
14	A"	1529	1467	8.42
15	A"	1164	1117	53.45
16	A"	1120	1075	15.64
17	A"	707	678	13.16
18	A"	153	147	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	-1.048	-0.613	0.000
C2	0.000	0.490	0.000
N3	1.290	0.361	0.000
H4	-0.571	-1.608	0.000
H5	-1.695	-0.535	0.890
H6	-1.695	-0.535	-0.890
H7	-0.384	1.517	0.000
H8	1.600	-0.628	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5216	2.5328	1.1032	1.1034	1.1034	2.2315	2.6482
C2	1.5216		1.2966	2.1745	2.1714	2.1714	1.0966	1.9522
N3	2.5328	1.2966		2.7095	3.2411	3.2411	2.0345	1.0365
H4	1.1032	2.1745	2.7095		1.7911	1.7911	3.1310	2.3824
H5	1.1034	2.1714	3.2411	1.7911		1.7807	2.5926	3.4146
H6	1.1034	2.1714	3.2411	1.7911	1.7807		2.5926	3.4146
H7	2.2315	1.0966	2.0345	3.1310	2.5926	2.5926		2.9222
H8	2.6482	1.9522	1.0365	2.3824	3.4146	3.4146	2.9222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.807	C1	C2	H7	115.986
C2	C1	H4	110.874	C2	C1	H5	110.617
C2	C1	H6	110.617	C2	N3	H8	113.133
N3	C2	H7	116.207	H4	C1	H5	108.520
H4	C1	H6	108.520	H5	C1	H6	107.593

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)