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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	-133.630809
Energy at 298.15K	-133.636264
HF Energy	-133.108691
Nuclear repulsion energy	70.479395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3450	3346
2	A'	3154	3059
3	A'	3042	2950
4	A'	3028	2936
5	A'	1682	1631
6	A'	1489	1444
7	A'	1435	1391
8	A'	1396	1353
9	A'	1283	1244
10	A'	1065	1033
11	A'	931	903
12	A'	483	468
13	A"	3110	3016
14	A"	1490	1445
15	A"	1115	1081
16	A"	1082	1049
17	A"	675	655
18	A"	188	182

Atom	x (Å)	y (Å)	z (Å)
C1	-1.043	-0.630	0.000
C2	0.000	0.457	0.000
N3	1.253	0.171	0.000
H4	-0.550	-1.607	0.000
H5	-1.687	-0.542	0.886
H6	-1.687	-0.542	-0.886
H7	-0.381	1.491	0.000
H8	1.792	1.042	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5064	2.4318	1.0942	1.0982	1.0982	2.2213	3.2920
C2	1.5064		1.2854	2.1358	2.1508	2.1508	1.1018	1.8856
N3	2.4318	1.2854		2.5322	3.1518	3.1518	2.1008	1.0251
H4	1.0942	2.1358	2.5322		1.7914	1.7914	3.1020	3.5366
H5	1.0982	2.1508	3.1518	1.7914		1.7712	2.5727	3.9239
H6	1.0982	2.1508	3.1518	1.7914	1.7712		2.5727	3.9239
H7	2.2213	1.1018	2.1008	3.1020	2.5727	2.5727		2.2194
H8	3.2920	1.8856	1.0251	3.5366	3.9239	3.9239	2.2194

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: MP4/6-311G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.965	C1	C2	H7	115.926
C2	C1	H4	109.406	C2	C1	H5	110.359
C2	C1	H6	110.359	C2	N3	H8	108.877
N3	C2	H7	123.108	H4	C1	H5	109.597
H4	C1	H6	109.597	H5	C1	H6	107.496

	hartrees
Energy at 0K	-133.629550
Energy at 298.15K	-133.634953
HF Energy	-133.107255
Nuclear repulsion energy	70.403454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3408	3305
2	A'	3129	3034
3	A'	3090	2996
4	A'	3034	2942
5	A'	1675	1624
6	A'	1493	1448
7	A'	1439	1395
8	A'	1404	1361
9	A'	1286	1247
10	A'	1071	1038
11	A'	910	883
12	A'	480	466
13	A"	3112	3018
14	A"	1485	1440
15	A"	1149	1114
16	A"	1070	1037
17	A"	674	653
18	A"	157	152

Atom	x (Å)	y (Å)	z (Å)
C1	-1.030	-0.621	0.000
C2	0.000	0.487	0.000
N3	1.280	0.373	0.000
H4	-0.545	-1.605	0.000
H5	-1.674	-0.540	0.885
H6	-1.674	-0.540	-0.885
H7	-0.399	1.509	0.000
H8	1.514	-0.629	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5127	2.5142	1.0970	1.0981	1.0981	2.2217	2.5435
C2	1.5127		1.2848	2.1623	2.1542	2.1542	1.0975	1.8804
N3	2.5142	1.2848		2.6915	3.2158	3.2158	2.0274	1.0283
H4	1.0970	2.1623	2.6915		1.7871	1.7871	3.1182	2.2791
H5	1.0981	2.1542	3.2158	1.7871		1.7707	2.5706	3.3098
H6	1.0981	2.1542	3.2158	1.7871	1.7707		2.5706	3.3098
H7	2.2217	1.0975	2.0274	3.1182	2.5706	2.5706		2.8688
H8	2.5435	1.8804	1.0283	2.2791	3.3098	3.3098	2.8688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.800	C1	C2	H7	115.769
C2	C1	H4	110.899	C2	C1	H5	110.194
C2	C1	H6	110.194	C2	N3	H8	108.260
N3	C2	H7	116.431	H4	C1	H5	109.003
H4	C1	H6	109.003	H5	C1	H6	107.468

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: MP4/6-311G**

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)