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	hartrees
Energy at 0K	-532.159085
Energy at 298.15K
HF Energy	-532.159085
Nuclear repulsion energy	155.127690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3756	3756	32.72
2	A	3625	3625	53.29
3	A	3195	3195	3.27
4	A	3113	3113	14.51
5	A	3049	3049	18.68
6	A	1691	1691	181.14
7	A	1515	1515	13.93
8	A	1511	1511	20.00
9	A	1435	1435	109.43
10	A	1418	1418	206.80
11	A	1355	1355	48.43
12	A	1054	1054	0.67
13	A	1037	1037	21.62
14	A	1014	1014	18.40
15	A	748	748	10.41
16	A	633	633	19.57
17	A	519	519	7.91
18	A	441	441	1.03
19	A	387	387	2.53
20	A	363	363	221.02
21	A	111	111	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	0.061	-0.008
S2	-1.366	-0.118	0.000
C3	1.239	-1.101	-0.000
N4	0.874	1.263	-0.002
H5	0.713	-2.033	-0.183
H6	2.016	-0.973	-0.761
H7	1.730	-1.164	0.976
H8	1.875	1.361	0.002
H9	0.308	2.095	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6534	1.5079	1.3424	2.1461	2.1581	2.1397	2.0596	2.0344
S2	1.6534		2.7843	2.6317	2.8327	3.5705	3.4107	3.5625	2.7747
C3	1.5079	2.7843		2.3922	1.0863	1.0947	1.0948	2.5426	3.3285
N4	1.3424	2.6317	2.3922		3.3058	2.6235	2.7532	1.0057	1.0059
H5	2.1461	2.8327	1.0863	3.3058		1.7767	1.7705	3.5926	4.1529
H6	2.1581	3.5705	1.0947	2.6235	1.7767		1.7706	2.4596	3.5966
H7	2.1397	3.4107	1.0948	2.7532	1.7705	1.7706		2.7100	3.6822
H8	2.0596	3.5625	2.5426	1.0057	3.5926	2.4596	2.7100		1.7303
H9	2.0344	2.7747	3.3285	1.0059	4.1529	3.5966	3.6822	1.7303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.589	C1	C3	H6	111.041
C1	C3	H7	109.572	C1	N4	H8	121.946
C1	N4	H9	119.378	S2	C1	C3	123.404
S2	C1	N4	122.582	C3	C1	N4	114.007
H5	C3	H6	109.098	H5	C3	H7	108.535
H6	C3	H7	107.931	H8	N4	H9	118.666

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: wB97X-D/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	0.082
2	S	-0.205
3	C	-0.695
4	N	-0.718
5	H	0.279
6	H	0.234
7	H	0.250
8	H	0.373
9	H	0.399

	x	y	z	Total
	4.716	1.533	0.065	4.959
CHELPG
AIM
ESP

	x	y	z
x	10.217	0.730	-0.014
y	0.730	6.560	0.004
z	-0.014	0.004	3.963

<r²>	108.480
(<r²>)^1/2	10.415

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: wB97X-D/6-311G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)