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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	-133.567922
Energy at 298.15K	-133.573376
HF Energy	-133.094554
Nuclear repulsion energy	70.377690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3463	3356	1.39
2	A'	3193	3095	8.15
3	A'	3077	2982	47.82
4	A'	3065	2971	12.13
5	A'	1684	1632	51.80
6	A'	1463	1418	12.61
7	A'	1416	1372	17.29
8	A'	1373	1331	7.57
9	A'	1271	1232	26.26
10	A'	1061	1028	30.62
11	A'	935	906	3.63
12	A'	482	467	17.85
13	A"	3149	3052	10.61
14	A"	1468	1423	8.37
15	A"	1107	1072	2.38
16	A"	1068	1035	13.41
17	A"	676	656	52.27
18	A"	189	183	1.92

Atom	x (Å)	y (Å)	z (Å)
C1	-1.048	-0.620	0.000
C2	0.000	0.454	0.000
N3	1.257	0.161	0.000
H4	-0.571	-1.609	0.000
H5	-1.694	-0.520	0.886
H6	-1.694	-0.520	-0.886
H7	-0.364	1.498	0.000
H8	1.813	1.025	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5008	2.4332	1.0979	1.1016	1.1016	2.2256	3.3001
C2	1.5008		1.2904	2.1407	2.1460	2.1460	1.1051	1.9007
N3	2.4332	1.2904		2.5439	3.1554	3.1554	2.1008	1.0277
H4	1.0979	2.1407	2.5439		1.7982	1.7982	3.1136	3.5524
H5	1.1016	2.1460	3.1554	1.7982		1.7730	2.5743	3.9336
H6	1.1016	2.1460	3.1554	1.7982	1.7730		2.5743	3.9336
H7	2.2256	1.1051	2.1008	3.1136	2.5743	2.5743		2.2277
H8	3.3001	1.9007	1.0277	3.5524	3.9336	3.9336	2.2277

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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	121.139	C1	C2	H7	116.489
C2	C1	H4	109.963	C2	C1	H5	110.158
C2	C1	H6	110.158	C2	N3	H8	109.639
N3	C2	H7	122.372	H4	C1	H5	109.678
H4	C1	H6	109.678	H5	C1	H6	107.161

	hartrees
Energy at 0K	-133.566665
Energy at 298.15K	-133.572108
HF Energy	-133.093358
Nuclear repulsion energy	70.326846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3427	3321	4.08
2	A'	3172	3075	22.60
3	A'	3137	3040	19.12
4	A'	3061	2967	7.64
5	A'	1680	1628	46.62
6	A'	1469	1424	25.89
7	A'	1423	1379	15.19
8	A'	1381	1338	5.53
9	A'	1269	1230	44.52
10	A'	1068	1036	19.10
11	A'	918	889	3.68
12	A'	483	469	8.01
13	A"	3151	3054	8.13
14	A"	1463	1418	8.49
15	A"	1137	1102	45.20
16	A"	1057	1025	6.62
17	A"	680	659	7.88
18	A"	180	175	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-1.033	-0.611	0.000
C2	0.000	0.486	0.000
N3	1.283	0.360	0.000
H4	-0.561	-1.604	0.000
H5	-1.681	-0.520	0.887
H6	-1.681	-0.520	-0.887
H7	-0.386	1.516	0.000
H8	1.527	-0.641	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5067	2.5116	1.1000	1.1017	1.1017	2.2236	2.5609
C2	1.5067		1.2893	2.1639	2.1502	2.1502	1.1005	1.8981
N3	2.5116	1.2893		2.6941	3.2166	3.2166	2.0305	1.0303
H4	1.1000	2.1639	2.6941		1.7932	1.7932	3.1255	2.2997
H5	1.1017	2.1502	3.2166	1.7932		1.7730	2.5712	3.3308
H6	1.1017	2.1502	3.2166	1.7932	1.7730		2.5712	3.3308
H7	2.2236	1.1005	2.0305	3.1255	2.5712	2.5712		2.8836
H8	2.5609	1.8981	1.0303	2.2997	3.3308	3.3308	2.8836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.696	C1	C2	H7	116.185
C2	C1	H4	111.270	C2	C1	H5	110.077
C2	C1	H6	110.077	C2	N3	H8	109.317
N3	C2	H7	116.119	H4	C1	H5	109.078
H4	C1	H6	109.078	H5	C1	H6	107.163

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)