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	hartrees
Energy at 0K	-531.875880
Energy at 298.15K
HF Energy	-531.875880
Nuclear repulsion energy	154.085844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3614	3581	28.10
2	A	3481	3449	31.20
3	A	3097	3068	3.04
4	A	3032	3004	14.55
5	A	2967	2940	20.10
6	A	1586	1572	164.97
7	A	1446	1433	15.67
8	A	1425	1412	15.82
9	A	1362	1350	144.71
10	A	1345	1333	45.04
11	A	1288	1276	67.05
12	A	1001	992	1.73
13	A	979	971	8.60
14	A	960	951	18.54
15	A	726	719	6.60
16	A	613	607	11.38
17	A	485	481	14.98
18	A	420	416	1.20
19	A	365	362	1.46
20	A	308	306	168.49
21	A	64	63	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.286	0.062	-0.014
S2	-1.372	-0.115	0.001
C3	1.238	-1.113	-0.000
N4	0.884	1.274	-0.000
H5	0.782	-1.970	-0.507
H6	2.203	-0.877	-0.479
H7	1.436	-1.407	1.043
H8	1.894	1.378	-0.006
H9	0.303	2.107	0.031

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6680	1.5121	1.3521	2.1489	2.1843	2.1439	2.0781	2.0461
S2	1.6680		2.7949	2.6496	2.8883	3.6871	3.2620	3.5915	2.7828
C3	1.5121	2.7949		2.4136	1.0953	1.1025	1.1022	2.5760	3.3535
N4	1.3521	2.6496	2.4136		3.2857	2.5685	2.9296	1.0156	1.0160
H5	2.1489	2.8883	1.0953	3.2857		1.7933	1.7743	3.5636	4.1407
H6	2.1843	3.6871	1.1025	2.5685	1.7933		1.7851	2.3246	3.5743
H7	2.1439	3.2620	1.1022	2.9296	1.7743	1.7851		3.0110	3.8285
H8	2.0781	3.5915	2.5760	1.0156	3.5636	2.3246	3.0110		1.7509
H9	2.0461	2.7828	3.3535	1.0160	4.1407	3.5743	3.8285	1.7509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.978	C1	C3	H6	112.373
C1	C3	H7	109.178	C1	N4	H8	122.086
C1	N4	H9	118.860	S2	C1	C3	122.938
S2	C1	N4	122.302	C3	C1	N4	114.733
H5	C3	H6	109.363	H5	C3	H7	107.694
H6	C3	H7	108.126	H8	N4	H9	119.048

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: PBEPBE/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	-0.084
2	S	-0.185
3	C	-0.317
4	N	-0.354
5	H	0.172
6	H	0.121
7	H	0.163
8	H	0.226
9	H	0.257

	x	y	z	Total
	4.501	1.504	0.100	4.747
CHELPG
AIM
ESP

	x	y	z
x	10.652	0.700	-0.029
y	0.700	7.305	0.015
z	-0.029	0.015	4.152

<r²>	109.671
(<r²>)^1/2	10.472

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)