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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	-132.612065
Energy at 298.15K	-132.617590
HF Energy	-132.321604
Nuclear repulsion energy	70.421072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3365	3167	12.83
2	A'	3195	3007	10.78
3	A'	3095	2914	11.10
4	A'	3068	2888	52.36
5	A'	1738	1636	22.30
6	A'	1585	1492	7.57
7	A'	1496	1408	15.16
8	A'	1477	1391	30.97
9	A'	1333	1255	59.98
10	A'	1111	1046	25.58
11	A'	925	871	10.85
12	A'	501	471	17.74
13	A"	3146	2961	17.45
14	A"	1592	1499	10.20
15	A"	1182	1113	3.90
16	A"	1150	1083	12.63
17	A"	720	678	74.04
18	A"	192	181	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	-1.047	-0.634	0.000
C2	0.000	0.461	0.000
N3	1.249	0.179	0.000
H4	-0.538	-1.599	0.000
H5	-1.686	-0.556	0.886
H6	-1.686	-0.556	-0.886
H7	-0.400	1.481	0.000
H8	1.851	1.015	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5155	2.4357	1.0910	1.0952	1.0952	2.2119	3.3352
C2	1.5155		1.2803	2.1294	2.1592	2.1592	1.0954	1.9326
N3	2.4357	1.2803		2.5205	3.1522	3.1522	2.1011	1.0310
H4	1.0910	2.1294	2.5205		1.7864	1.7864	3.0831	3.5417
H5	1.0952	2.1592	3.1522	1.7864		1.7729	2.5666	3.9706
H6	1.0952	2.1592	3.1522	1.7864	1.7729		2.5666	3.9706
H7	2.2119	1.0954	2.1011	3.0831	2.5666	2.5666		2.2994
H8	3.3352	1.9326	1.0310	3.5417	3.9706	3.9706	2.2994

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: CISD/3-21G

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	120.966	C1	C2	H7	114.859
C2	C1	H4	108.456	C2	C1	H5	110.557
C2	C1	H6	110.557	C2	N3	H8	113.034
N3	C2	H7	124.175	H4	C1	H5	109.592
H4	C1	H6	109.592	H5	C1	H6	108.077

	hartrees
Energy at 0K	-132.611735
Energy at 298.15K	-132.617204
HF Energy	-132.321171
Nuclear repulsion energy	70.259850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3320	3125	18.96
2	A'	3169	2983	43.69
3	A'	3149	2964	5.36
4	A'	3088	2906	8.28
5	A'	1720	1619	17.83
6	A'	1587	1494	22.03
7	A'	1495	1407	12.11
8	A'	1486	1399	23.22
9	A'	1339	1261	99.07
10	A'	1107	1042	25.43
11	A'	905	852	1.76
12	A'	500	470	8.50
13	A"	3150	2965	12.52
14	A"	1585	1492	9.01
15	A"	1200	1130	52.71
16	A"	1148	1081	11.94
17	A"	726	683	9.46
18	A"	156	147	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	-1.036	-0.628	0.000
C2	0.000	0.487	0.000
N3	1.276	0.381	0.000
H4	-0.549	-1.609	0.000
H5	-1.676	-0.551	0.886
H6	-1.676	-0.551	-0.886
H7	-0.411	1.495	0.000
H8	1.598	-0.602	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5224	2.5231	1.0946	1.0951	1.0951	2.2136	2.6345
C2	1.5224		1.2803	2.1664	2.1611	2.1611	1.0888	1.9339
N3	2.5231	1.2803		2.7004	3.2198	3.2198	2.0216	1.0348
H4	1.0946	2.1664	2.7004		1.7808	1.7808	3.1069	2.3716
H5	1.0951	2.1611	3.2198	1.7808		1.7712	2.5635	3.3919
H6	1.0951	2.1611	3.2198	1.7808	1.7712		2.5635	3.3919
H7	2.2136	1.0888	2.0216	3.1069	2.5635	2.5635		2.9044
H8	2.6345	1.9339	1.0348	2.3716	3.3919	3.3919	2.9044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.164	C1	C2	H7	114.919
C2	C1	H4	110.691	C2	C1	H5	110.238
C2	C1	H6	110.238	C2	N3	H8	112.866
N3	C2	H7	116.917	H4	C1	H5	108.837
H4	C1	H6	108.837	H5	C1	H6	107.933

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: CISD/3-21G

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)