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	hartrees
Energy at 0K	-532.259821
Energy at 298.15K
HF Energy	-532.259821
Nuclear repulsion energy	155.028315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3695	3572	35.88
2	A	3564	3446	41.40
3	A	3164	3059	2.10
4	A	3068	2966	11.12
5	A	3020	2919	19.12
6	A	1637	1583	154.94
7	A	1488	1439	8.45
8	A	1483	1434	10.55
9	A	1405	1358	51.26
10	A	1381	1335	202.78
11	A	1324	1279	41.39
12	A	1038	1003	0.01
13	A	1022	988	21.50
14	A	987	954	15.35
15	A	730	706	7.48
16	A	618	598	7.61
17	A	514	497	3.60
18	A	426	412	1.27
19	A	377	365	2.53
20	A	320	310	155.98
21	A	25	24	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	0.060	-0.000
S2	-1.366	-0.119	-0.000
C3	1.239	-1.103	-0.000
N4	0.873	1.267	0.002
H5	0.696	-2.041	-0.010
H6	1.891	-1.059	-0.876
H7	1.875	-1.069	0.888
H8	1.874	1.368	-0.007
H9	0.301	2.094	-0.002

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6556	1.5074	1.3452	2.1411	2.1480	2.1468	2.0624	2.0347
S2	1.6556		2.7851	2.6332	2.8189	3.5017	3.4928	3.5648	2.7704
C3	1.5074	2.7851		2.3983	1.0835	1.0931	1.0932	2.5520	3.3323
N4	1.3452	2.6332	2.3983		3.3124	2.6860	2.6920	1.0058	1.0059
H5	2.1411	2.8189	1.0835	3.3124		1.7733	1.7727	3.6070	4.1537
H6	2.1480	3.5017	1.0931	2.6860	1.7733		1.7643	2.5781	3.6377
H7	2.1468	3.4928	1.0932	2.6920	1.7727	1.7643		2.5966	3.6438
H8	2.0624	3.5648	2.5520	1.0058	3.6070	2.5781	2.5966		1.7321
H9	2.0347	2.7704	3.3323	1.0059	4.1537	3.6377	3.6438	1.7321

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.388	C1	C3	H6	110.358
C1	C3	H7	110.266	C1	N4	H8	121.966
C1	N4	H9	119.163	S2	C1	C3	123.338
S2	C1	N4	122.345	C3	C1	N4	114.317
H5	C3	H6	109.113	H5	C3	H7	109.054
H6	C3	H7	107.602	H8	N4	H9	118.865

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.090
2	S	-0.309
3	C	-0.266
4	N	-0.168
5	H	0.129
6	H	0.104
7	H	0.105
8	H	0.153
9	H	0.162

	x	y	z	Total
	4.312	1.448	-0.014	4.548
CHELPG
AIM
ESP

	x	y	z
x	10.559	0.585	-0.001
y	0.585	7.623	-0.001
z	-0.001	-0.001	4.952

<r²>	108.558
(<r²>)^1/2	10.419

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)