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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	-132.609810
Energy at 298.15K	-132.615340
HF Energy	-132.321734
Nuclear repulsion energy	70.466253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3373	3142	12.49
2	A'	3201	2982	10.72
3	A'	3101	2889	10.98
4	A'	3078	2867	50.02
5	A'	1747	1627	21.16
6	A'	1588	1479	7.48
7	A'	1500	1397	16.29
8	A'	1482	1381	28.27
9	A'	1336	1245	59.51
10	A'	1113	1037	24.96
11	A'	929	865	10.87
12	A'	502	468	17.96
13	A"	3152	2937	17.20
14	A"	1594	1485	10.31
15	A"	1186	1105	4.31
16	A"	1153	1074	12.20
17	A"	721	672	74.73
18	A"	193	179	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	-1.046	-0.635	0.000
C2	0.000	0.461	0.000
N3	1.248	0.180	0.000
H4	-0.537	-1.599	0.000
H5	-1.684	-0.557	0.886
H6	-1.684	-0.557	-0.886
H7	-0.400	1.480	0.000
H8	1.849	1.017	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5147	2.4342	1.0908	1.0949	1.0949	2.2112	3.3333
C2	1.5147		1.2789	2.1286	2.1584	2.1584	1.0949	1.9311
N3	2.4342	1.2789		2.5197	3.1506	3.1506	2.0986	1.0306
H4	1.0908	2.1286	2.5197		1.7857	1.7857	3.0822	3.5406
H5	1.0949	2.1584	3.1506	1.7857		1.7725	2.5662	3.9686
H6	1.0949	2.1584	3.1506	1.7857	1.7725		2.5662	3.9686
H7	2.2112	1.0949	2.0986	3.0822	2.5662	2.5662		2.2963
H8	3.3333	1.9311	1.0306	3.5406	3.9686	3.9686	2.2963

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: CID/3-21G

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	121.006	C1	C2	H7	114.897
C2	C1	H4	108.468	C2	C1	H5	110.573
C2	C1	H6	110.573	C2	N3	H8	113.033
N3	C2	H7	124.097	H4	C1	H5	109.568
H4	C1	H6	109.568	H5	C1	H6	108.079

	hartrees
Energy at 0K	-132.609455
Energy at 298.15K	-132.614931
HF Energy	-132.321304
Nuclear repulsion energy	70.313211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	3100	18.60
2	A'	3175	2958	43.16
3	A'	3155	2940	5.33
4	A'	3094	2882	8.01
5	A'	1730	1612	16.78
6	A'	1590	1481	21.24
7	A'	1498	1395	12.58
8	A'	1489	1387	23.15
9	A'	1343	1251	95.89
10	A'	1109	1033	25.93
11	A'	910	848	1.66
12	A'	502	467	8.52
13	A"	3156	2940	12.34
14	A"	1587	1478	9.10
15	A"	1203	1121	53.82
16	A"	1151	1072	11.55
17	A"	728	678	9.28
18	A"	157	147	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	-1.035	-0.628	0.000
C2	0.000	0.487	0.000
N3	1.274	0.381	0.000
H4	-0.548	-1.608	0.000
H5	-1.674	-0.552	0.885
H6	-1.674	-0.552	-0.885
H7	-0.411	1.495	0.000
H8	1.596	-0.602	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5214	2.5204	1.0943	1.0948	1.0948	2.2128	2.6315
C2	1.5214		1.2789	2.1653	2.1602	2.1602	1.0885	1.9324
N3	2.5204	1.2789		2.6976	3.2172	3.2172	2.0203	1.0344
H4	1.0943	2.1653	2.6976		1.7802	1.7802	3.1059	2.3684
H5	1.0948	2.1602	3.2172	1.7802		1.7707	2.5629	3.3889
H6	1.0948	2.1602	3.2172	1.7802	1.7707		2.5629	3.3889
H7	2.2128	1.0885	2.0203	3.1059	2.5629	2.5629		2.9028
H8	2.6315	1.9324	1.0344	2.3684	3.3889	3.3889	2.9028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.120	C1	C2	H7	114.948
C2	C1	H4	110.691	C2	C1	H5	110.253
C2	C1	H6	110.253	C2	N3	H8	112.881
N3	C2	H7	116.932	H4	C1	H5	108.821
H4	C1	H6	108.821	H5	C1	H6	107.937

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: CID/3-21G

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)