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	hartrees
Energy at 0K	-531.835288
Energy at 298.15K
HF Energy	-531.835288
Nuclear repulsion energy	153.684206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3601	3580	29.81
2	A	3454	3434	22.71
3	A	3119	3101	1.26
4	A	3031	3014	9.99
5	A	2962	2945	18.76
6	A	1554	1545	177.01
7	A	1409	1401	21.15
8	A	1404	1396	15.75
9	A	1361	1353	88.73
10	A	1319	1311	56.98
11	A	1280	1273	33.72
12	A	983	978	6.68
13	A	972	967	7.00
14	A	952	947	4.72
15	A	724	719	5.06
16	A	610	606	6.47
17	A	488	485	7.18
18	A	409	407	1.62
19	A	364	362	2.70
20	A	239	238	143.40
21	A	9	9	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	0.058	-0.007
S2	-1.376	-0.121	0.000
C3	1.250	-1.109	-0.001
N4	0.876	1.279	-0.001
H5	0.708	-2.049	-0.191
H6	2.044	-0.981	-0.767
H7	1.749	-1.183	0.990
H8	1.891	1.391	0.001
H9	0.282	2.110	0.019

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6705	1.5139	1.3564	2.1573	2.1794	2.1628	2.0869	2.0515
S2	1.6705		2.8049	2.6516	2.8451	3.6087	3.4452	3.5996	2.7795
C3	1.5139	2.8049		2.4168	1.1022	1.1112	1.1113	2.5809	3.3605
N4	1.3564	2.6516	2.4168		3.3381	2.6564	2.7942	1.0208	1.0210
H5	2.1573	2.8451	1.1022	3.3381		1.8055	1.7967	3.6434	4.1858
H6	2.1794	3.6087	1.1112	2.6564	1.8055		1.7924	2.4977	3.6428
H7	2.1628	3.4452	1.1113	2.7942	1.7967	1.7924		2.7617	3.7332
H8	2.0869	3.5996	2.5809	1.0208	3.6434	2.4977	2.7617		1.7615
H9	2.0515	2.7795	3.3605	1.0210	4.1858	3.6428	3.7332	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.106	C1	C3	H6	111.321
C1	C3	H7	109.998	C1	N4	H8	122.139
C1	N4	H9	118.611	S2	C1	C3	123.408
S2	C1	N4	121.989	C3	C1	N4	114.597
H5	C3	H6	109.315	H5	C3	H7	108.518
H6	C3	H7	107.505	H8	N4	H9	119.241

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.118
2	S	-0.257
3	C	0.001
4	N	0.003
5	H	0.064
6	H	0.047
7	H	0.064
8	H	0.090
9	H	0.105

	x	y	z	Total
	4.224	1.568	0.073	4.506
CHELPG
AIM
ESP

	x	y	z
x	10.017	0.621	-0.016
y	0.621	6.954	0.011
z	-0.016	0.011	3.959

<r²>	109.612
(<r²>)^1/2	10.470

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)