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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	-132.645483
Energy at 298.15K	-132.650958
HF Energy	-132.319794
Nuclear repulsion energy	69.979711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3121	22.15
2	A'	3125	3003	11.70
3	A'	3027	2909	11.24
4	A'	2997	2880	54.14
5	A'	1668	1603	14.77
6	A'	1557	1496	6.18
7	A'	1463	1406	11.64
8	A'	1431	1375	31.96
9	A'	1309	1258	59.56
10	A'	1086	1044	24.56
11	A'	902	867	9.87
12	A'	490	471	16.57
13	A"	3080	2960	18.17
14	A"	1564	1503	8.99
15	A"	1142	1098	1.34
16	A"	1122	1078	13.46
17	A"	700	673	69.36
18	A"	189	182	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	-1.056	-0.630	0.000
C2	0.000	0.467	0.000
N3	1.258	0.168	0.000
H4	-0.544	-1.599	0.000
H5	-1.697	-0.550	0.891
H6	-1.697	-0.550	-0.891
H7	-0.396	1.494	0.000
H8	1.865	1.011	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5226	2.4479	1.0966	1.1004	1.1004	2.2241	3.3507
C2	1.5226		1.2931	2.1366	2.1694	2.1694	1.1010	1.9429
N3	2.4479	1.2931		2.5238	3.1684	3.1684	2.1202	1.0392
H4	1.0966	2.1366	2.5238		1.7957	1.7957	3.0969	3.5522
H5	1.1004	2.1694	3.1684	1.7957		1.7827	2.5812	3.9895
H6	1.1004	2.1694	3.1684	1.7957	1.7827		2.5812	3.9895
H7	2.2241	1.1010	2.1202	3.0969	2.5812	2.5812		2.3122
H8	3.3507	1.9429	1.0392	3.5522	3.9895	3.9895	2.3122

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: QCISD/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	120.552	C1	C2	H7	114.982
C2	C1	H4	108.220	C2	C1	H5	110.565
C2	C1	H6	110.565	C2	N3	H8	112.364
N3	C2	H7	124.466	H4	C1	H5	109.641
H4	C1	H6	109.641	H5	C1	H6	108.202

	hartrees
Energy at 0K	-132.645212
Energy at 298.15K	-132.650623
HF Energy	-132.319370
Nuclear repulsion energy	69.795841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3080	30.13
2	A'	3097	2977	40.43
3	A'	3078	2958	6.27
4	A'	3018	2900	9.00
5	A'	1645	1581	8.85
6	A'	1556	1495	21.51
7	A'	1463	1406	9.20
8	A'	1457	1401	25.95
9	A'	1310	1259	94.80
10	A'	1084	1042	22.37
11	A'	880	845	1.98
12	A'	487	468	8.33
13	A"	3081	2961	13.48
14	A"	1557	1496	7.86
15	A"	1163	1118	49.53
16	A"	1118	1074	9.75
17	A"	702	675	8.63
18	A"	151	145	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	-1.046	-0.628	0.000
C2	0.000	0.489	0.000
N3	1.288	0.379	0.000
H4	-0.557	-1.614	0.000
H5	-1.688	-0.549	0.890
H6	-1.688	-0.549	-0.890
H7	-0.408	1.504	0.000
H8	1.599	-0.616	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5297	2.5418	1.1002	1.1005	1.1005	2.2252	2.6445
C2	1.5297		1.2927	2.1750	2.1720	2.1720	1.0944	1.9434
N3	2.5418	1.2927		2.7161	3.2419	3.2419	2.0354	1.0429
H4	1.1002	2.1750	2.7161		1.7900	1.7900	3.1214	2.3756
H5	1.1005	2.1720	3.2419	1.7900		1.7808	2.5778	3.4056
H6	1.1005	2.1720	3.2419	1.7900	1.7808		2.5778	3.4056
H7	2.2252	1.0944	2.0354	3.1214	2.5778	2.5778		2.9196
H8	2.6445	1.9434	1.0429	2.3756	3.4056	3.4056	2.9196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.270	C1	C2	H7	114.975
C2	C1	H4	110.521	C2	C1	H5	110.272
C2	C1	H6	110.272	C2	N3	H8	112.185
N3	C2	H7	116.756	H4	C1	H5	108.852
H4	C1	H6	108.852	H5	C1	H6	108.011

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: QCISD/3-21G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)