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	hartrees
Energy at 0K	-532.171620
Energy at 298.15K
HF Energy	-532.171620
Nuclear repulsion energy	154.750776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3642	3595	27.62
2	A	3507	3461	23.38
3	A	3114	3073	3.21
4	A	3021	2982	12.40
5	A	2967	2928	24.56
6	A	1604	1583	139.68
7	A	1460	1441	8.26
8	A	1452	1433	8.87
9	A	1370	1352	43.05
10	A	1347	1330	208.14
11	A	1292	1275	40.24
12	A	1010	997	1.24
13	A	998	985	20.52
14	A	967	954	12.72
15	A	721	711	5.41
16	A	600	593	3.30
17	A	500	494	5.98
18	A	421	415	1.12
19	A	374	369	1.60
20	A	301	297	149.48
21	A	39	38	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.277	0.058	-0.006
S2	-1.366	-0.119	0.000
C3	1.241	-1.106	-0.000
N4	0.873	1.272	0.001
H5	0.704	-2.041	-0.148
H6	1.997	-0.994	-0.787
H7	1.765	-1.149	0.962
H8	1.877	1.374	-0.007
H9	0.299	2.102	0.012

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6532	1.5112	1.3519	2.1464	2.1623	2.1472	2.0713	2.0441
S2	1.6532		2.7874	2.6363	2.8281	3.5634	3.4344	3.5706	2.7765
C3	1.5112	2.7874		2.4062	1.0877	1.0971	1.0972	2.5606	3.3435
N4	1.3519	2.6363	2.4062		3.3201	2.6495	2.7538	1.0092	1.0093
H5	2.1464	2.8281	1.0877	3.3201		1.7822	1.7758	3.6134	4.1654
H6	2.1623	3.5634	1.0971	2.6495	1.7822		1.7714	2.4964	3.6207
H7	2.1472	3.4344	1.0972	2.7538	1.7758	1.7714		2.7056	3.6911
H8	2.0713	3.5706	2.5606	1.0092	3.6134	2.4964	2.7056		1.7377
H9	2.0441	2.7765	3.3435	1.0093	4.1654	3.6207	3.6911	1.7377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.291	C1	C3	H6	110.998
C1	C3	H7	109.790	C1	N4	H8	121.953
C1	N4	H9	119.211	S2	C1	C3	123.435
S2	C1	N4	122.305	C3	C1	N4	114.255
H5	C3	H6	109.311	H5	C3	H7	108.728
H6	C3	H7	107.655	H8	N4	H9	118.836

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.442
2	S	-0.482
3	C	-0.093
4	N	-0.639
5	H	0.137
6	H	0.137
7	H	0.143
8	H	0.179
9	H	0.176

	x	y	z	Total
	4.209	1.368	0.022	4.425
CHELPG
AIM
ESP

	x	y	z
x	11.559	0.552	0.012
y	0.552	9.130	-0.015
z	0.012	-0.015	6.412

<r²>	108.956
(<r²>)^1/2	10.438

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)