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	hartrees
Energy at 0K	-532.265165
Energy at 298.15K
HF Energy	-532.265165
Nuclear repulsion energy	154.977451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3679	3551	33.27
2	A	3546	3423	35.49
3	A	3160	3050	2.56
4	A	3072	2965	11.17
5	A	3019	2914	20.23
6	A	1637	1581	150.38
7	A	1497	1445	8.00
8	A	1487	1436	9.17
9	A	1403	1355	37.11
10	A	1379	1331	223.38
11	A	1322	1276	43.14
12	A	1034	998	1.51
13	A	1017	981	23.42
14	A	983	948	12.85
15	A	731	705	7.17
16	A	620	599	4.43
17	A	506	489	4.83
18	A	412	397	1.18
19	A	364	351	2.29
20	A	328	317	154.03
21	A	37	36	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	0.704	-2.030	-0.187
H6	2.020	-0.974	-0.757
H7	1.729	-1.171	0.976
H8	1.872	1.375	-0.003
H9	0.295	2.097	0.019

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6552	1.5078	1.3466	2.1387	2.1573	2.1397	2.0653	2.0378
S2	1.6552		2.7849	2.6317	2.8223	3.5719	3.4107	3.5656	2.7688
C3	1.5078	2.7849		2.4023	1.0854	1.0943	1.0945	2.5586	3.3374
N4	1.3466	2.6317	2.4023		3.3085	2.6316	2.7660	1.0075	1.0077
H5	2.1387	2.8223	1.0854	3.3085		1.7804	1.7720	3.6041	4.1515
H6	2.1573	3.5719	1.0943	2.6316	1.7804		1.7688	2.4715	3.6060
H7	2.1397	3.4107	1.0945	2.7660	1.7720	1.7688		2.7318	3.6951
H8	2.0653	3.5656	2.5586	1.0075	3.6041	2.4715	2.7318		1.7347
H9	2.0378	2.7688	3.3374	1.0077	4.1515	3.6060	3.6951	1.7347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.059	C1	C3	H6	111.012
C1	C3	H7	109.600	C1	N4	H8	121.983
C1	N4	H9	119.195	S2	C1	C3	123.328
S2	C1	N4	122.161	C3	C1	N4	114.506
H5	C3	H6	109.534	H5	C3	H7	108.753
H6	C3	H7	107.825	H8	N4	H9	118.815

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: TPSSh/aug-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	0.251
2	S	-0.480
3	C	-0.128
4	N	-0.108
5	H	0.184
6	H	0.121
7	H	0.124
8	H	0.020
9	H	0.016

	x	y	z	Total
	4.339	1.389	0.044	4.556
CHELPG
AIM
ESP

	x	y	z
x	11.433	0.548	0.004
y	0.548	9.153	-0.016
z	0.004	-0.016	6.486

<r²>	108.631
(<r²>)^1/2	10.423

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)