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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	-133.562974
Energy at 298.15K	-133.568453
HF Energy	-133.085477
Nuclear repulsion energy	70.376005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3463	3313	3.00
2	A'	3186	3048	10.98
3	A'	3071	2938	24.03
4	A'	3059	2927	45.97
5	A'	1763	1687	40.86
6	A'	1476	1413	6.63
7	A'	1455	1392	24.37
8	A'	1396	1335	5.19
9	A'	1288	1232	29.17
10	A'	1071	1025	25.72
11	A'	942	902	4.03
12	A'	485	464	15.56
13	A"	3143	3007	17.15
14	A"	1482	1418	7.11
15	A"	1134	1085	7.19
16	A"	1085	1038	10.86
17	A"	684	654	47.25
18	A"	196	187	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	-1.039	-0.638	0.000
C2	0.000	0.456	0.000
N3	1.251	0.182	0.000
H4	-0.541	-1.622	0.000
H5	-1.689	-0.555	0.890
H6	-1.689	-0.555	-0.890
H7	-0.393	1.494	0.000
H8	1.786	1.062	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5086	2.4319	1.1018	1.1056	1.1056	2.2274	3.2972
C2	1.5086		1.2807	2.1469	2.1600	2.1600	1.1097	1.8864
N3	2.4319	1.2807		2.5425	3.1584	3.1584	2.1035	1.0307
H4	1.1018	2.1469	2.5425		1.8019	1.8019	3.1187	3.5527
H5	1.1056	2.1600	3.1584	1.8019		1.7810	2.5820	3.9348
H6	1.1056	2.1600	3.1584	1.8019	1.7810		2.5820	3.9348
H7	2.2274	1.1097	2.1035	3.1187	2.5820	2.5820		2.2217
H8	3.2972	1.8864	1.0307	3.5527	3.9348	3.9348	2.2217

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: CCD/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	121.135	C1	C2	H7	115.741
C2	C1	H4	109.679	C2	C1	H5	110.484
C2	C1	H6	110.484	C2	N3	H8	108.922
N3	C2	H7	123.124	H4	C1	H5	109.427
H4	C1	H6	109.427	H5	C1	H6	107.300

	hartrees
Energy at 0K	-133.562176
Energy at 298.15K	-133.567617
HF Energy	-133.084488
Nuclear repulsion energy	70.342209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3424	3276	7.04
2	A'	3163	3026	25.72
3	A'	3120	2985	25.48
4	A'	3062	2930	11.65
5	A'	1765	1688	41.45
6	A'	1483	1418	20.41
7	A'	1444	1381	23.20
8	A'	1404	1343	3.38
9	A'	1295	1239	44.03
10	A'	1078	1031	16.37
11	A'	928	887	2.63
12	A'	488	467	7.74
13	A"	3145	3009	13.07
14	A"	1475	1411	7.41
15	A"	1159	1109	44.76
16	A"	1077	1030	4.65
17	A"	688	658	7.71
18	A"	168	161	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	-1.025	-0.626	0.000
C2	0.000	0.487	0.000
N3	1.275	0.379	0.000
H4	-0.538	-1.617	0.000
H5	-1.676	-0.548	0.890
H6	-1.676	-0.548	-0.890
H7	-0.409	1.514	0.000
H8	1.521	-0.625	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5130	2.5100	1.1042	1.1055	1.1055	2.2270	2.5454
C2	1.5130		1.2798	2.1725	2.1619	2.1619	1.1057	1.8839
N3	2.5100	1.2798		2.6975	3.2192	3.2192	2.0314	1.0335
H4	1.1042	2.1725	2.6975		1.7968	1.7968	3.1345	2.2861
H5	1.1055	2.1619	3.2192	1.7968		1.7796	2.5791	3.3193
H6	1.1055	2.1619	3.2192	1.7968	1.7796		2.5791	3.3193
H7	2.2270	1.1057	2.0314	3.1345	2.5791	2.5791		2.8811
H8	2.5454	1.8839	1.0335	2.2861	3.3193	3.3193	2.8811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.787	C1	C2	H7	115.641
C2	C1	H4	111.255	C2	C1	H5	110.336
C2	C1	H6	110.336	C2	N3	H8	108.581
N3	C2	H7	116.572	H4	C1	H5	108.806
H4	C1	H6	108.806	H5	C1	H6	107.194

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)