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	hartrees
Energy at 0K	-531.880037
Energy at 298.15K
HF Energy	-531.880037
Nuclear repulsion energy	155.079858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3737	3553	40.60
2	A	3606	3430	54.44
3	A	3204	3047	2.58
4	A	3147	2993	13.73
5	A	3074	2923	16.64
6	A	1676	1594	190.49
7	A	1525	1450	18.02
8	A	1499	1426	15.52
9	A	1436	1366	150.08
10	A	1425	1355	71.36
11	A	1356	1289	62.35
12	A	1054	1002	2.18
13	A	1030	980	5.97
14	A	1007	958	25.19
15	A	759	722	8.47
16	A	646	614	19.00
17	A	508	483	6.76
18	A	440	418	1.55
19	A	378	359	2.95
20	A	336	319	213.51
21	A	60	57	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.063	-0.013
S2	-1.362	-0.115	0.001
C3	1.232	-1.106	-0.001
N4	0.877	1.267	-0.001
H5	0.816	-1.927	-0.586
H6	2.224	-0.850	-0.390
H7	1.348	-1.461	1.030
H8	1.880	1.372	-0.004
H9	0.303	2.097	0.029

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6559	1.5056	1.3415	2.1380	2.1773	2.1318	2.0640	2.0342
S2	1.6559		2.7770	2.6311	2.8929	3.6818	3.1962	3.5672	2.7691
C3	1.5056	2.7770		2.3995	1.0903	1.0964	1.0958	2.5617	3.3354
N4	1.3415	2.6311	2.3995		3.2471	2.5393	2.9543	1.0089	1.0096
H5	2.1380	2.8929	1.0903	3.2471		1.7837	1.7633	3.5147	4.1025
H6	2.1773	3.6818	1.0964	2.5393	1.7837		1.7767	2.2814	3.5428
H7	2.1318	3.1962	1.0958	2.9543	1.7633	1.7767		3.0627	3.8415
H8	2.0640	3.5672	2.5617	1.0089	3.5147	2.2814	3.0627		1.7361
H9	2.0342	2.7691	3.3354	1.0096	4.1025	3.5428	3.8415	1.7361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.858	C1	C3	H6	112.662
C1	C3	H7	109.049	C1	N4	H8	122.205
C1	N4	H9	119.135	S2	C1	C3	122.822
S2	C1	N4	122.407	C3	C1	N4	114.748
H5	C3	H6	109.318	H5	C3	H7	107.528
H6	C3	H7	108.282	H8	N4	H9	118.651

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: HSEh1PBE/6-31G*

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	0.166
2	S	-0.247
3	C	-0.573
4	N	-0.711
5	H	0.228
6	H	0.172
7	H	0.220
8	H	0.364
9	H	0.382

	x	y	z	Total
	4.619	1.514	0.101	4.862
CHELPG
AIM
ESP

	x	y	z
x	9.480	0.770	-0.023
y	0.770	6.355	-0.010
z	-0.023	-0.010	3.829

<r²>	108.042
(<r²>)^1/2	10.394

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)