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	hartrees
Energy at 0K	-532.230823
Energy at 298.15K
HF Energy	-532.230823
Nuclear repulsion energy	154.626438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3688	3552	22.75
2	A	3557	3426	30.61
3	A	3157	3041	6.27
4	A	3092	2978	21.55
5	A	3031	2919	28.27
6	A	1681	1619	149.49
7	A	1523	1466	11.79
8	A	1503	1448	10.89
9	A	1420	1367	20.86
10	A	1400	1348	231.19
11	A	1336	1287	60.54
12	A	1050	1011	1.60
13	A	1024	986	12.65
14	A	991	954	28.27
15	A	737	710	8.19
16	A	638	615	16.67
17	A	496	478	14.01
18	A	427	411	1.04
19	A	367	354	2.37
20	A	335	323	205.80
21	A	69	67	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.063	-0.014
S2	-1.368	-0.116	0.001
C3	1.237	-1.110	-0.000
N4	0.879	1.271	-0.001
H5	0.803	-1.948	-0.541
H6	2.210	-0.862	-0.437
H7	1.398	-1.427	1.035
H8	1.883	1.377	-0.002
H9	0.308	2.102	0.031

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6614	1.5114	1.3468	2.1430	2.1782	2.1357	2.0693	2.0398
S2	1.6614		2.7881	2.6404	2.8921	3.6810	3.2306	3.5767	2.7801
C3	1.5114	2.7881		2.4076	1.0879	1.0952	1.0945	2.5693	3.3439
N4	1.3468	2.6404	2.4076		3.2650	2.5513	2.9364	1.0089	1.0090
H5	2.1430	2.8921	1.0879	3.2650		1.7808	1.7632	3.5374	4.1205
H6	2.1782	3.6810	1.0952	2.5513	1.7808		1.7739	2.3039	3.5526
H7	2.1357	3.2306	1.0945	2.9364	1.7632	1.7739		3.0286	3.8275
H8	2.0693	3.5767	2.5693	1.0089	3.5374	2.3039	3.0286		1.7337
H9	2.0398	2.7801	3.3439	1.0090	4.1205	3.5526	3.8275	1.7337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.994	C1	C3	H6	112.380
C1	C3	H7	109.031	C1	N4	H8	122.263
C1	N4	H9	119.275	S2	C1	C3	122.911
S2	C1	N4	122.404	C3	C1	N4	114.659
H5	C3	H6	109.317	H5	C3	H7	107.784
H6	C3	H7	108.212	H8	N4	H9	118.445

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: TPSSh/6-311G*

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	0.099
2	S	-0.207
3	C	-0.647
4	N	-0.703
5	H	0.262
6	H	0.206
7	H	0.247
8	H	0.357
9	H	0.385

	x	y	z	Total
	4.634	1.549	0.102	4.887
CHELPG
AIM
ESP

	x	y	z
x	10.246	0.735	-0.027
y	0.735	6.893	0.008
z	-0.027	0.008	3.986

<r²>	109.010
(<r²>)^1/2	10.441

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)