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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS NH up	¹A^'
1	2	yes	CS NH down	¹A^'

	hartrees
Energy at 0K	-131.591118
Energy at 298.15K	-131.596425
HF Energy	-131.405984
Nuclear repulsion energy	68.890527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3565	3169	1.02
2	A'	3552	3158	23.76
3	A'	3411	3032	5.30
4	A'	3370	2996	0.51
5	A'	1745	1551	10.33
6	A'	1706	1517	4.69
7	A'	1598	1421	1.39
8	A'	1480	1316	11.43
9	A'	1393	1238	15.82
10	A'	1149	1021	12.05
11	A'	1014	901	2.83
12	A'	475	422	9.84
13	A"	3539	3146	0.99
14	A"	1713	1523	3.15
15	A"	1194	1062	1.64
16	A"	1163	1034	4.53
17	A"	690	614	34.06
18	A"	176	156	2.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.071	-0.633	0.000
C2	0.000	0.475	0.000
N3	1.288	0.151	0.000
H4	-0.588	-1.624	0.000
H5	-1.716	-0.546	0.893
H6	-1.716	-0.546	-0.893
H7	-0.382	1.518	0.000
H8	1.812	1.090	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5413	2.4862	1.1025	1.1047	1.1047	2.2590	3.3589
C2	1.5413		1.3285	2.1804	2.1875	2.1875	1.1111	1.9135
N3	2.4862	1.3285		2.5831	3.2105	3.2105	2.1592	1.0756
H4	1.1025	2.1804	2.5831		1.7971	1.7971	3.1494	3.6235
H5	1.1047	2.1875	3.2105	1.7971		1.7860	2.6152	3.9901
H6	1.1047	2.1875	3.2105	1.7971	1.7860		2.6152	3.9901
H7	2.2590	1.1111	2.1592	3.1494	2.6152	2.6152		2.2359
H8	3.3589	1.9135	1.0756	3.6235	3.9901	3.9901	2.2359

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: MP2=FULL/STO-3G

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	119.884	C1	C2	H7	115.840
C2	C1	H4	110.006	C2	C1	H5	110.437
C2	C1	H6	110.437	C2	N3	H8	104.998
N3	C2	H7	124.276	H4	C1	H5	109.018
H4	C1	H6	109.018	H5	C1	H6	107.876

	hartrees
Energy at 0K	-131.592230
Energy at 298.15K	-131.597517
HF Energy	-131.406425
Nuclear repulsion energy	68.834941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3548	3153	0.84
2	A'	3536	3143	25.02
3	A'	3468	3082	5.18
4	A'	3363	2989	0.65
5	A'	1732	1540	0.58
6	A'	1688	1501	10.20
7	A'	1602	1424	1.49
8	A'	1550	1378	22.78
9	A'	1371	1219	7.12
10	A'	1168	1038	15.96
11	A'	993	883	0.95
12	A'	489	435	6.39
13	A"	3540	3147	0.51
14	A"	1712	1522	2.01
15	A"	1229	1093	23.19
16	A"	1168	1038	1.99
17	A"	678	603	7.35
18	A"	156	138	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	-1.061	-0.623	0.000
C2	0.000	0.500	0.000
N3	1.322	0.372	0.000
H4	-0.577	-1.616	0.000
H5	-1.706	-0.544	0.893
H6	-1.706	-0.544	-0.893
H7	-0.394	1.535	0.000
H8	1.498	-0.690	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5450	2.5822	1.1042	1.1047	1.1047	2.2589	2.5598
C2	1.5450		1.3279	2.1930	2.1905	2.1905	1.1078	1.9132
N3	2.5822	1.3279		2.7492	3.2872	3.2872	2.0731	1.0769
H4	1.1042	2.1930	2.7492		1.7948	1.7948	3.1563	2.2723
H5	1.1047	2.1905	3.2872	1.7948		1.7861	2.6155	3.3296
H6	1.1047	2.1905	3.2872	1.7948	1.7861		2.6155	3.3296
H7	2.2589	1.1078	2.0731	3.1563	2.6155	2.6155		2.9212
H8	2.5598	1.9132	1.0769	2.2723	3.3296	3.3296	2.9212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.853	C1	C2	H7	115.774
C2	C1	H4	110.648	C2	C1	H5	110.424
C2	C1	H6	110.424	C2	N3	H8	104.938
N3	C2	H7	116.374	H4	C1	H5	108.691
H4	C1	H6	108.691	H5	C1	H6	107.888

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)