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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	-133.470895
Energy at 298.15K	-133.476411
HF Energy	-133.073183
Nuclear repulsion energy	71.039945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3556	3285	2.12
2	A'	3256	3008	10.62
3	A'	3148	2908	38.94
4	A'	3136	2897	26.75
5	A'	1831	1692	56.03
6	A'	1560	1441	9.46
7	A'	1521	1405	25.17
8	A'	1476	1363	10.20
9	A'	1340	1238	34.03
10	A'	1117	1032	25.85
11	A'	975	901	5.66
12	A'	507	468	18.75
13	A"	3205	2961	17.64
14	A"	1562	1443	9.01
15	A"	1187	1096	6.54
16	A"	1136	1050	17.04
17	A"	715	661	60.09
18	A"	186	172	2.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.032	-0.633	0.000
C2	0.000	0.451	0.000
N3	1.240	0.183	0.000
H4	-0.542	-1.605	0.000
H5	-1.674	-0.551	0.880
H6	-1.674	-0.551	-0.880
H7	-0.386	1.475	0.000
H8	1.789	1.041	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4967	2.4137	1.0879	1.0922	1.0922	2.2051	3.2806
C2	1.4967		1.2683	2.1258	2.1399	2.1399	1.0947	1.8842
N3	2.4137	1.2683		2.5240	3.1307	3.1307	2.0769	1.0190
H4	1.0879	2.1258	2.5240		1.7792	1.7792	3.0838	3.5264
H5	1.0922	2.1399	3.1307	1.7792		1.7592	2.5567	3.9118
H6	1.0922	2.1399	3.1307	1.7792	1.7592		2.5567	3.9118
H7	2.2051	1.0947	2.0769	3.0838	2.5567	2.5567		2.2184
H8	3.2806	1.8842	1.0190	3.5264	3.9118	3.9118	2.2184

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: CID/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	121.387	C1	C2	H7	115.762
C2	C1	H4	109.662	C2	C1	H5	110.525
C2	C1	H6	110.525	C2	N3	H8	110.449
N3	C2	H7	122.851	H4	C1	H5	109.397
H4	C1	H6	109.397	H5	C1	H6	107.292

	hartrees
Energy at 0K	-133.469912
Energy at 298.15K	-133.475405
HF Energy	-133.072152
Nuclear repulsion energy	70.979954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3520	3251	5.37
2	A'	3230	2984	35.66
3	A'	3207	2962	16.30
4	A'	3137	2898	8.71
5	A'	1832	1692	57.58
6	A'	1566	1447	22.03
7	A'	1502	1388	22.16
8	A'	1482	1369	4.09
9	A'	1347	1245	58.25
10	A'	1119	1034	24.46
11	A'	960	887	1.84
12	A'	513	474	8.97
13	A"	3210	2965	13.11
14	A"	1556	1437	8.55
15	A"	1204	1112	46.05
16	A"	1137	1051	16.06
17	A"	721	666	12.94
18	A"	167	154	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	-1.019	-0.621	0.000
C2	0.000	0.483	0.000
N3	1.263	0.376	0.000
H4	-0.540	-1.601	0.000
H5	-1.662	-0.545	0.879
H6	-1.662	-0.545	-0.879
H7	-0.402	1.496	0.000
H8	1.536	-0.608	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5023	2.4901	1.0905	1.0920	1.0920	2.2052	2.5545
C2	1.5023		1.2676	2.1530	2.1427	2.1427	1.0901	1.8842
N3	2.4901	1.2676		2.6758	3.1901	3.1901	2.0071	1.0215
H4	1.0905	2.1530	2.6758		1.7740	1.7740	3.1003	2.3010
H5	1.0920	2.1427	3.1901	1.7740		1.7580	2.5544	3.3170
H6	1.0920	2.1427	3.1901	1.7740	1.7580		2.5544	3.3170
H7	2.2052	1.0901	2.0071	3.1003	2.5544	2.5544		2.8611
H8	2.5545	1.8842	1.0215	2.3010	3.3170	3.3170	2.8611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.843	C1	C2	H7	115.650
C2	C1	H4	111.279	C2	C1	H5	110.370
C2	C1	H6	110.370	C2	N3	H8	110.335
N3	C2	H7	116.508	H4	C1	H5	108.746
H4	C1	H6	108.746	H5	C1	H6	107.219

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)