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	hartrees
Energy at 0K	-532.103026
Energy at 298.15K
HF Energy	-532.103026
Nuclear repulsion energy	154.445237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3658	3658	28.13
2	A	3517	3517	28.30
3	A	3130	3130	3.41
4	A	3038	3038	13.87
5	A	2976	2976	21.73
6	A	1604	1604	138.29
7	A	1458	1458	8.10
8	A	1453	1453	13.19
9	A	1375	1375	126.31
10	A	1357	1357	73.52
11	A	1295	1295	50.72
12	A	1011	1011	1.55
13	A	1000	1000	14.63
14	A	967	967	10.33
15	A	720	720	5.69
16	A	613	613	6.01
17	A	497	497	3.86
18	A	420	420	1.51
19	A	371	371	2.54
20	A	275	275	151.67
21	A	18	18	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	0.059	-0.007
S2	-1.369	-0.123	0.000
C3	1.249	-1.104	-0.001
N4	0.869	1.275	-0.002
H5	0.718	-2.039	-0.183
H6	2.031	-0.972	-0.764
H7	1.748	-1.167	0.978
H8	1.873	1.384	0.001
H9	0.289	2.102	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6578	1.5154	1.3521	2.1510	2.1700	2.1530	2.0732	2.0430
S2	1.6578		2.7965	2.6396	2.8390	3.5871	3.4302	3.5757	2.7754
C3	1.5154	2.7965		2.4096	1.0910	1.1002	1.1003	2.5648	3.3468
N4	1.3521	2.6396	2.4096		3.3228	2.6425	2.7748	1.0098	1.0100
H5	2.1510	2.8390	1.0910	3.3228		1.7887	1.7806	3.6173	4.1681
H6	2.1700	3.5871	1.1002	2.6425	1.7887		1.7753	2.4821	3.6190
H7	2.1530	3.4302	1.1003	2.7748	1.7806	1.7753		2.7346	3.7066
H8	2.0732	3.5757	2.5648	1.0098	3.6173	2.4821	2.7346		1.7393
H9	2.0430	2.7754	3.3468	1.0100	4.1681	3.6190	3.7066	1.7393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.172	C1	C3	H6	111.133
C1	C3	H7	109.781	C1	N4	H8	122.075
C1	N4	H9	119.030	S2	C1	C3	123.537
S2	C1	N4	122.231	C3	C1	N4	114.228
H5	C3	H6	109.431	H5	C3	H7	108.696
H6	C3	H7	107.560	H8	N4	H9	118.883

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B97D3/6-31G(2df,p)

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	0.373
2	S	-0.438
3	C	-0.461
4	N	-0.469
5	H	0.171
6	H	0.134
7	H	0.149
8	H	0.263
9	H	0.278

	x	y	z	Total
	4.380	1.522	0.059	4.637
CHELPG
AIM
ESP

	x	y	z
x	10.051	0.622	-0.008
y	0.622	7.147	-0.005
z	-0.008	-0.005	4.603

<r²>	108.777
(<r²>)^1/2	10.430

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)