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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	-133.336220
Energy at 298.15K	-133.341691
HF Energy	-133.007898
Nuclear repulsion energy	69.896651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3352	3230	18.54
2	A'	3117	3003	16.12
3	A'	3015	2905	41.68
4	A'	3004	2895	30.81
5	A'	1694	1633	28.13
6	A'	1535	1480	7.81
7	A'	1468	1414	10.87
8	A'	1439	1387	29.49
9	A'	1302	1255	44.87
10	A'	1089	1050	31.61
11	A'	946	912	7.15
12	A'	499	481	18.69
13	A"	3070	2958	25.00
14	A"	1534	1478	9.57
15	A"	1142	1101	0.76
16	A"	1111	1071	20.46
17	A"	704	678	73.31
18	A"	175	168	2.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.062	-0.616	0.000
C2	0.000	0.463	0.000
N3	1.264	0.156	0.000
H4	-0.572	-1.601	0.000
H5	-1.708	-0.530	0.891
H6	-1.708	-0.530	-0.891
H7	-0.370	1.504	0.000
H8	1.885	0.982	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5138	2.4502	1.1000	1.1040	1.1040	2.2294	3.3519
C2	1.5138		1.3004	2.1417	2.1675	2.1675	1.1044	1.9548
N3	2.4502	1.3004		2.5409	3.1772	3.1772	2.1179	1.0336
H4	1.1000	2.1417	2.5409		1.7971	1.7971	3.1109	3.5648
H5	1.1040	2.1675	3.1772	1.7971		1.7824	2.5923	3.9985
H6	1.1040	2.1675	3.1772	1.7971	1.7824		2.5923	3.9985
H7	2.2294	1.1044	2.1179	3.1109	2.5923	2.5923		2.3145
H8	3.3519	1.9548	1.0336	3.5648	3.9985	3.9985	2.3145

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: QCISD/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	120.881	C1	C2	H7	115.867
C2	C1	H4	109.023	C2	C1	H5	110.811
C2	C1	H6	110.811	C2	N3	H8	113.275
N3	C2	H7	123.252	H4	C1	H5	109.256
H4	C1	H6	109.256	H5	C1	H6	107.651

	hartrees
Energy at 0K	-133.334901
Energy at 298.15K	-133.340321
HF Energy	-133.006411
Nuclear repulsion energy	69.721650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3304	3183	25.23
2	A'	3112	2999	45.80
3	A'	3079	2967	10.44
4	A'	3001	2892	12.94
5	A'	1673	1612	26.49
6	A'	1538	1482	20.04
7	A'	1463	1410	13.43
8	A'	1448	1396	11.31
9	A'	1301	1254	79.42
10	A'	1091	1052	27.84
11	A'	922	889	1.40
12	A'	491	473	9.80
13	A"	3074	2962	18.77
14	A"	1526	1471	8.24
15	A"	1157	1115	47.98
16	A"	1112	1072	19.22
17	A"	703	677	14.09
18	A"	150	144	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	-1.051	-0.612	0.000
C2	0.000	0.490	0.000
N3	1.294	0.360	0.000
H4	-0.576	-1.608	0.000
H5	-1.698	-0.532	0.891
H6	-1.698	-0.532	-0.891
H7	-0.383	1.518	0.000
H8	1.603	-0.630	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5228	2.5382	1.1035	1.1038	1.1038	2.2325	2.6542
C2	1.5228		1.3002	2.1757	2.1724	2.1724	1.0971	1.9555
N3	2.5382	1.3002		2.7146	3.2462	3.2462	2.0376	1.0371
H4	1.1035	2.1757	2.7146		1.7921	1.7921	3.1322	2.3886
H5	1.1038	2.1724	3.2462	1.7921		1.7813	2.5930	3.4206
H6	1.1038	2.1724	3.2462	1.7921	1.7813		2.5930	3.4206
H7	2.2325	1.0971	2.0376	3.1322	2.5930	2.5930		2.9254
H8	2.6542	1.9555	1.0371	2.3886	3.4206	3.4206	2.9254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.908	C1	C2	H7	115.940
C2	C1	H4	110.862	C2	C1	H5	110.588
C2	C1	H6	110.588	C2	N3	H8	113.093
N3	C2	H7	116.152	H4	C1	H5	108.559
H4	C1	H6	108.559	H5	C1	H6	107.586

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: QCISD/6-31G

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)