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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	-133.558741
Energy at 298.15K
HF Energy	-133.083184
Nuclear repulsion energy	70.929484

Atom	x (Å)	y (Å)	z (Å)
C1	-1.036	-0.632	0.000
C2	0.000	0.452	0.000
N3	1.244	0.180	0.000
H4	-0.548	-1.603	0.000
H5	-1.675	-0.546	0.879
H6	-1.675	-0.546	-0.879
H7	-0.392	1.474	0.000
H8	1.795	1.036	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4994	2.4203	1.0861	1.0902	1.0902	2.2024	3.2859
C2	1.4994		1.2736	2.1269	2.1392	2.1392	1.0948	1.8879
N3	2.4203	1.2736		2.5284	3.1344	3.1344	2.0865	1.0179
H4	1.0861	2.1269	2.5284		1.7770	1.7770	3.0810	3.5294
H5	1.0902	2.1392	3.1344	1.7770		1.7570	2.5497	3.9143
H6	1.0902	2.1392	3.1344	1.7770	1.7570		2.5497	3.9143
H7	2.2024	1.0948	2.0865	3.0810	2.5497	2.5497		2.2312
H8	3.2859	1.8879	1.0179	3.5294	3.9143	3.9143	2.2312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.357	C1	C2	H7	115.309
C2	C1	H4	109.661	C2	C1	H5	110.399
C2	C1	H6	110.399	C2	N3	H8	110.447
N3	C2	H7	123.334	H4	C1	H5	109.480
H4	C1	H6	109.480	H5	C1	H6	107.386

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: MP3/6-31+G**

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-133.565933
Energy at 298.15K	-133.571395
HF Energy	-133.086618
Nuclear repulsion energy	70.836609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3529	3283	5.31
2	A'	3222	2998	35.18
3	A'	3199	2977	12.32
4	A'	3122	2905	9.94
5	A'	1776	1652	56.97
6	A'	1536	1429	22.27
7	A'	1476	1373	15.77
8	A'	1452	1351	3.73
9	A'	1314	1223	44.06
10	A'	1100	1024	20.15
11	A'	943	877	2.32
12	A'	501	466	10.55
13	A"	3202	2980	11.77
14	A"	1522	1417	8.80
15	A"	1177	1095	49.45
16	A"	1103	1026	9.17
17	A"	699	650	12.65
18	A"	165	153	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	-1.025	-0.615	0.000
C2	0.000	0.487	0.000
N3	1.270	0.365	0.000
H4	-0.548	-1.594	0.000
H5	-1.665	-0.534	0.879
H6	-1.665	-0.534	-0.879
H7	-0.392	1.501	0.000
H8	1.525	-0.624	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5046	2.4959	1.0890	1.0903	1.0903	2.2091	2.5494
C2	1.5046		1.2763	2.1515	2.1415	2.1415	1.0881	1.8861
N3	2.4959	1.2763		2.6729	3.1934	3.1934	2.0138	1.0212
H4	1.0890	2.1515	2.6729		1.7731	1.7731	3.0995	2.2881
H5	1.0903	2.1415	3.1934	1.7731		1.7578	2.5566	3.3096
H6	1.0903	2.1415	3.1934	1.7731	1.7578		2.5566	3.3096
H7	2.2091	1.0881	2.0138	3.0995	2.5566	2.5566		2.8620
H8	2.5494	1.8861	1.0212	2.2881	3.3096	3.3096	2.8620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.472	C1	C2	H7	115.946
C2	C1	H4	111.088	C2	C1	H5	110.211
C2	C1	H6	110.211	C2	N3	H8	109.865
N3	C2	H7	116.582	H4	C1	H5	108.900
H4	C1	H6	108.900	H5	C1	H6	107.440

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: MP3/6-31+G**

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)