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	hartrees
Energy at 0K	-531.882086
Energy at 298.15K
HF Energy	-531.882086
Nuclear repulsion energy	154.100699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3608	3567	29.71
2	A	3474	3435	27.64
3	A	3091	3056	2.82
4	A	3033	2999	13.06
5	A	2968	2934	20.31
6	A	1584	1566	161.55
7	A	1447	1430	12.82
8	A	1424	1407	15.88
9	A	1354	1339	76.59
10	A	1348	1333	121.93
11	A	1288	1274	59.50
12	A	1004	993	1.10
13	A	979	968	9.48
14	A	956	945	19.05
15	A	725	717	5.61
16	A	616	609	10.19
17	A	485	480	13.00
18	A	419	415	1.26
19	A	363	359	2.54
20	A	337	333	158.88
21	A	54	53	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.288	0.061	-0.013
S2	-1.372	-0.114	0.000
C3	1.237	-1.114	-0.001
N4	0.885	1.275	-0.000
H5	0.813	-1.941	-0.580
H6	2.232	-0.861	-0.400
H7	1.362	-1.466	1.035
H8	1.895	1.380	-0.008
H9	0.303	2.107	0.029

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6690	1.5099	1.3525	2.1458	2.1856	2.1412	2.0789	2.0463
S2	1.6690		2.7933	2.6497	2.9064	3.7015	3.2207	3.5920	2.7820
C3	1.5099	2.7933		2.4140	1.0950	1.1015	1.1011	2.5793	3.3531
N4	1.3525	2.6497	2.4140		3.2681	2.5559	2.9686	1.0153	1.0157
H5	2.1458	2.9064	1.0950	3.2681		1.7920	1.7702	3.5393	4.1249
H6	2.1856	3.7015	1.1015	2.5559	1.7920		1.7837	2.2998	3.5648
H7	2.1412	3.2207	1.1011	2.9686	1.7702	1.7837		3.0782	3.8602
H8	2.0789	3.5920	2.5793	1.0153	3.5393	2.2998	3.0782		1.7496
H9	2.0463	2.7820	3.3531	1.0157	4.1249	3.5648	3.8602	1.7496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.901	C1	C3	H6	112.696
C1	C3	H7	109.179	C1	N4	H8	122.157
C1	N4	H9	118.873	S2	C1	C3	122.892
S2	C1	N4	122.204	C3	C1	N4	114.882
H5	C3	H6	109.335	H5	C3	H7	107.425
H6	C3	H7	108.152	H8	N4	H9	118.966

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: PBEPBEultrafine/TZVP

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	-0.038
2	S	-0.226
3	C	-0.355
4	N	-0.291
5	H	0.159
6	H	0.109
7	H	0.163
8	H	0.233
9	H	0.246

	x	y	z	Total
	4.264	1.407	0.099	4.492
CHELPG
AIM
ESP

	x	y	z
x	10.757	0.761	-0.006
y	0.761	7.734	-0.014
z	-0.006	-0.014	4.956

<r²>	109.543
(<r²>)^1/2	10.466

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)