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	hartrees
Energy at 0K	-532.265427
Energy at 298.15K
HF Energy	-532.265427
Nuclear repulsion energy	154.976952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3678	3678	33.31
2	A	3545	3545	35.46
3	A	3159	3159	2.54
4	A	3072	3072	11.10
5	A	3019	3019	20.17
6	A	1637	1637	150.89
7	A	1497	1497	7.94
8	A	1487	1487	9.06
9	A	1404	1404	36.19
10	A	1379	1379	223.64
11	A	1322	1322	43.01
12	A	1034	1034	1.47
13	A	1017	1017	23.32
14	A	982	982	12.90
15	A	730	730	7.17
16	A	620	620	4.40
17	A	506	506	4.66
18	A	411	411	1.20
19	A	364	364	2.31
20	A	330	330	154.17
21	A	37	37	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	0.059	-0.007
S2	-1.365	-0.120	0.000
C3	1.240	-1.104	-0.001
N4	0.870	1.270	-0.001
H5	0.705	-2.030	-0.185
H6	2.019	-0.974	-0.759
H7	1.731	-1.170	0.976
H8	1.872	1.375	-0.003
H9	0.294	2.096	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6552	1.5078	1.3466	2.1387	2.1573	2.1398	2.0653	2.0377
S2	1.6552		2.7850	2.6316	2.8223	3.5714	3.4116	3.5655	2.7685
C3	1.5078	2.7850		2.4024	1.0854	1.0943	1.0945	2.5586	3.3374
N4	1.3466	2.6316	2.4024		3.3087	2.6320	2.7654	1.0075	1.0077
H5	2.1387	2.8223	1.0854	3.3087		1.7804	1.7720	3.6042	4.1515
H6	2.1573	3.5714	1.0943	2.6320	1.7804		1.7688	2.4724	3.6063
H7	2.1398	3.4116	1.0945	2.7654	1.7720	1.7688		2.7307	3.6946
H8	2.0653	3.5655	2.5586	1.0075	3.6042	2.4724	2.7307		1.7348
H9	2.0377	2.7685	3.3374	1.0077	4.1515	3.6063	3.6946	1.7348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.059	C1	C3	H6	111.003
C1	C3	H7	109.599	C1	N4	H8	121.982
C1	N4	H9	119.184	S2	C1	C3	123.332
S2	C1	N4	122.155	C3	C1	N4	114.508
H5	C3	H6	109.538	H5	C3	H7	108.758
H6	C3	H7	107.826	H8	N4	H9	118.829

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: TPSSh/daug-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	0.235
2	S	-1.532
3	C	0.711
4	N	-0.027
5	H	0.203
6	H	0.139
7	H	0.116
8	H	-0.102
9	H	0.256

	x	y	z	Total
	4.338	1.391	0.044	4.556
CHELPG
AIM
ESP

	x	y	z
x	11.444	0.545	0.009
y	0.545	9.201	-0.014
z	0.009	-0.014	6.536

<r²>	108.630
(<r²>)^1/2	10.423

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)