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	hartrees
Energy at 0K	-531.942617
Energy at 298.15K
HF Energy	-531.741149
Nuclear repulsion energy	154.812801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3723	3553	41.97
2	A	3588	3424	57.45
3	A	3186	3041	2.84
4	A	3124	2982	14.14
5	A	3060	2921	19.02
6	A	1655	1580	158.85
7	A	1508	1440	10.17
8	A	1492	1424	12.61
9	A	1423	1359	21.14
10	A	1392	1328	250.50
11	A	1337	1276	39.53
12	A	1055	1007	1.54
13	A	1028	981	17.58
14	A	994	949	25.82
15	A	741	707	5.62
16	A	619	591	8.41
17	A	493	470	14.57
18	A	436	416	0.99
19	A	378	360	2.05
20	A	275	263	174.84
21	A	74	71	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.061	-0.014
S2	-1.368	-0.113	0.001
C3	1.233	-1.110	0.000
N4	0.884	1.267	-0.002
H5	0.786	-1.956	-0.511
H6	2.188	-0.866	-0.468
H7	1.423	-1.404	1.034
H8	1.885	1.363	-0.002
H9	0.316	2.097	0.037

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6605	1.5076	1.3473	2.1373	2.1666	2.1314	2.0643	2.0366
S2	1.6605		2.7854	2.6410	2.8807	3.6652	3.2440	3.5723	2.7779
C3	1.5076	2.7854		2.4023	1.0850	1.0916	1.0914	2.5575	3.3355
N4	1.3473	2.6410	2.4023		3.2643	2.5431	2.9149	1.0058	1.0066
H5	2.1373	2.8807	1.0850	3.2643		1.7766	1.7604	3.5332	4.1166
H6	2.1666	3.6652	1.0916	2.5431	1.7766		1.7697	2.2974	3.5412
H7	2.1314	3.2440	1.0914	2.9149	1.7604	1.7697		2.9900	3.8042
H8	2.0643	3.5723	2.5575	1.0058	3.5332	2.2974	2.9900		1.7332
H9	2.0366	2.7779	3.3355	1.0066	4.1166	3.5412	3.8042	1.7332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.983	C1	C3	H6	111.934
C1	C3	H7	109.132	C1	N4	H8	121.956
C1	N4	H9	119.100	S2	C1	C3	123.021
S2	C1	N4	122.477	C3	C1	N4	114.477
H5	C3	H6	109.416	H5	C3	H7	107.964
H6	C3	H7	108.314	H8	N4	H9	118.913

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B2PLYP/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.011
2	S	-0.221
3	C	-0.326
4	N	-0.319
5	H	0.147
6	H	0.099
7	H	0.149
8	H	0.235
9	H	0.247

	x	y	z	Total
	4.274	1.379	0.119	4.492
CHELPG
AIM
ESP

	x	y	z
x	10.453	0.830	-0.009
y	0.830	7.233	-0.015
z	-0.009	-0.015	4.840

<r²>	108.936
(<r²>)^1/2	10.437

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B2PLYP/TZVP

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)