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	hartrees
Energy at 0K	-529.419723
Energy at 298.15K
HF Energy	-529.419723
Nuclear repulsion energy	153.446270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3686	3686	47.33
2	A	3561	3561	74.83
3	A	3224	3224	0.25
4	A	3137	3137	7.35
5	A	3076	3076	8.19
6	A	1708	1708	154.18
7	A	1561	1561	15.79
8	A	1549	1549	12.03
9	A	1464	1464	35.59
10	A	1448	1448	227.69
11	A	1363	1363	63.36
12	A	1092	1092	7.20
13	A	1067	1067	7.40
14	A	998	998	25.25
15	A	731	731	208.52
16	A	714	714	11.71
17	A	577	577	75.09
18	A	514	514	32.41
19	A	436	436	2.34
20	A	377	377	2.42
21	A	79	79	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.303	0.065	-0.008
S2	-1.388	-0.110	0.000
C3	1.240	-1.120	-0.000
N4	0.899	1.266	0.000
H5	0.677	-2.037	-0.167
H6	2.006	-1.015	-0.777
H7	1.741	-1.185	0.973
H8	1.908	1.362	-0.000
H9	0.328	2.102	0.012

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.7009	1.5112	1.3400	2.1410	2.1586	2.1427	2.0626	2.0370
S2	1.7009		2.8160	2.6695	2.8296	3.5981	3.4488	3.6097	2.7997
C3	1.5112	2.8160		2.4103	1.0882	1.0962	1.0968	2.5707	3.3494
N4	1.3400	2.6695	2.4103		3.3140	2.6517	2.7676	1.0128	1.0134
H5	2.1410	2.8296	1.0882	3.3140		1.7837	1.7770	3.6184	4.1575
H6	2.1586	3.5981	1.0962	2.6517	1.7837		1.7789	2.5030	3.6276
H7	2.1427	3.4488	1.0968	2.7676	1.7770	1.7789		2.7316	3.7047
H8	2.0626	3.6097	2.5707	1.0128	3.6184	2.5030	2.7316		1.7448
H9	2.0370	2.7997	3.3494	1.0134	4.1575	3.6276	3.7047	1.7448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.839	C1	C3	H6	110.755
C1	C3	H7	109.463	C1	N4	H8	121.869
C1	N4	H9	119.241	S2	C1	C3	122.381
S2	C1	N4	122.324	C3	C1	N4	115.287
H5	C3	H6	109.489	H5	C3	H7	108.838
H6	C3	H7	108.418	H8	N4	H9	118.889

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: wB97X-D/3-21G

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	-0.067
2	S	-0.010
3	C	-0.662
4	N	-0.727
5	H	0.272
6	H	0.231
7	H	0.247
8	H	0.348
9	H	0.368

	x	y	z	Total
	5.191	1.674	0.062	5.455
CHELPG
AIM
ESP

	x	y	z
x	9.090	0.771	-0.012
y	0.771	5.380	-0.007
z	-0.012	-0.007	3.108

<r²>	110.136
(<r²>)^1/2	10.495

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: wB97X-D/3-21G

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)