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	hartrees
Energy at 0K	-532.157649
Energy at 298.15K
HF Energy	-532.157649
Nuclear repulsion energy	155.195547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3737	3592	45.21
2	A	3590	3451	50.29
3	A	3218	3093	1.12
4	A	3136	3014	9.48
5	A	3061	2943	15.38
6	A	1618	1555	217.46
7	A	1461	1405	36.99
8	A	1455	1399	17.08
9	A	1417	1362	95.91
10	A	1377	1323	88.05
11	A	1330	1278	23.52
12	A	1020	981	7.13
13	A	1008	969	12.58
14	A	989	950	3.33
15	A	753	724	6.55
16	A	630	606	8.28
17	A	510	490	4.98
18	A	418	402	1.31
19	A	371	357	2.86
20	A	288	277	160.78
21	A	26	25	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	0.059	-0.007
S2	-1.362	-0.118	0.000
C3	1.234	-1.102	-0.001
N4	0.871	1.265	-0.001
H5	0.694	-2.032	-0.186
H6	2.018	-0.975	-0.762
H7	1.728	-1.171	0.980
H8	1.875	1.371	0.000
H9	0.289	2.091	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6534	1.5021	1.3427	2.1390	2.1574	2.1401	2.0639	2.0317
S2	1.6534		2.7768	2.6272	2.8153	3.5695	3.4086	3.5633	2.7578
C3	1.5021	2.7768		2.3952	1.0915	1.0999	1.1002	2.5545	3.3299
N4	1.3427	2.6272	2.3952		3.3074	2.6293	2.7627	1.0094	1.0102
H5	2.1390	2.8153	1.0915	3.3074		1.7895	1.7809	3.6068	4.1477
H6	2.1574	3.5695	1.0999	2.6293	1.7895		1.7768	2.4706	3.6052
H7	2.1401	3.4086	1.1002	2.7627	1.7809	1.7768		2.7278	3.6924
H8	2.0639	3.5633	2.5545	1.0094	3.6068	2.4706	2.7278		1.7420
H9	2.0317	2.7578	3.3299	1.0102	4.1477	3.6052	3.6924	1.7420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.113	C1	C3	H6	111.075
C1	C3	H7	109.687	C1	N4	H8	122.035
C1	N4	H9	118.748	S2	C1	C3	123.212
S2	C1	N4	122.199	C3	C1	N4	114.583
H5	C3	H6	109.484	H5	C3	H7	108.697
H6	C3	H7	107.723	H8	N4	H9	119.208

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B1B95/cc-pVDZ

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	-0.116
2	S	-0.264
3	C	0.014
4	N	-0.030
5	H	0.067
6	H	0.048
7	H	0.066
8	H	0.100
9	H	0.117

	x	y	z	Total
	4.341	1.520	0.070	4.600
CHELPG
AIM
ESP

	x	y	z
x	9.625	0.617	-0.015
y	0.617	6.515	0.008
z	-0.015	0.008	3.875

<r²>	107.762
(<r²>)^1/2	10.381

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)