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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	-133.515829
Energy at 298.15K	-133.521357
HF Energy	-133.101095
Nuclear repulsion energy	71.122752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3595	3340	1.47
2	A'	3231	3002	13.75
3	A'	3125	2904	40.70
4	A'	3114	2893	30.41
5	A'	1817	1688	59.83
6	A'	1543	1434	11.75
7	A'	1516	1408	32.88
8	A'	1462	1358	13.11
9	A'	1343	1248	29.47
10	A'	1116	1037	25.86
11	A'	965	897	5.42
12	A'	506	470	18.82
13	A"	3181	2956	20.38
14	A"	1544	1434	11.02
15	A"	1187	1103	7.18
16	A"	1132	1052	16.27
17	A"	714	664	61.57
18	A"	189	176	2.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.029	-0.639	0.000
C2	0.000	0.450	0.000
N3	1.237	0.191	0.000
H4	-0.537	-1.608	0.000
H5	-1.671	-0.560	0.878
H6	-1.671	-0.560	-0.878
H7	-0.387	1.474	0.000
H8	1.779	1.048	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4982	2.4137	1.0866	1.0911	1.0911	2.2082	3.2754
C2	1.4982		1.2643	2.1267	2.1412	2.1412	1.0948	1.8765
N3	2.4137	1.2643		2.5268	3.1300	3.1300	2.0703	1.0133
H4	1.0866	2.1267	2.5268		1.7768	1.7768	3.0854	3.5234
H5	1.0911	2.1412	3.1300	1.7768		1.7567	2.5605	3.9063
H6	1.0911	2.1412	3.1300	1.7768	1.7567		2.5605	3.9063
H7	2.2082	1.0948	2.0703	3.0854	2.5605	2.5605		2.2077
H8	3.2754	1.8765	1.0133	3.5234	3.9063	3.9063	2.2077

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: CID/6-311G*

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	121.558	C1	C2	H7	115.900
C2	C1	H4	109.699	C2	C1	H5	110.586
C2	C1	H6	110.586	C2	N3	H8	110.472
N3	C2	H7	122.542	H4	C1	H5	109.350
H4	C1	H6	109.350	H5	C1	H6	107.226

	hartrees
Energy at 0K	-133.514130
Energy at 298.15K	-133.519611
HF Energy	-133.099464
Nuclear repulsion energy	71.056260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3555	3303	5.53
2	A'	3206	2979	39.12
3	A'	3180	2954	18.23
4	A'	3115	2894	10.43
5	A'	1816	1688	62.73
6	A'	1549	1439	27.88
7	A'	1494	1388	24.27
8	A'	1468	1364	5.62
9	A'	1348	1252	56.65
10	A'	1113	1034	21.10
11	A'	949	881	1.97
12	A'	510	474	8.97
13	A"	3186	2960	15.55
14	A"	1539	1430	11.48
15	A"	1202	1117	52.77
16	A"	1128	1048	11.17
17	A"	714	663	10.74
18	A"	160	149	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	-1.016	-0.627	0.000
C2	0.000	0.483	0.000
N3	1.260	0.382	0.000
H4	-0.537	-1.605	0.000
H5	-1.659	-0.552	0.878
H6	-1.659	-0.552	-0.878
H7	-0.405	1.495	0.000
H8	1.536	-0.596	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5042	2.4889	1.0894	1.0908	1.0908	2.2080	2.5519
C2	1.5042		1.2638	2.1562	2.1433	2.1433	1.0903	1.8772
N3	2.4889	1.2638		2.6790	3.1878	3.1878	2.0028	1.0161
H4	1.0894	2.1562	2.6790		1.7717	1.7717	3.1034	2.3057
H5	1.0908	2.1433	3.1878	1.7717		1.7553	2.5562	3.3138
H6	1.0908	2.1433	3.1878	1.7717	1.7553		2.5562	3.3138
H7	2.2080	1.0903	2.0028	3.1034	2.5562	2.5562		2.8533
H8	2.5519	1.8772	1.0161	2.3057	3.3138	3.3138	2.8533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.877	C1	C2	H7	115.728
C2	C1	H4	111.471	C2	C1	H5	110.349
C2	C1	H6	110.349	C2	N3	H8	110.371
N3	C2	H7	116.395	H4	C1	H5	108.703
H4	C1	H6	108.703	H5	C1	H6	107.142

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: CID/6-311G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)