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	hartrees
Energy at 0K	-34.359955
Energy at 298.15K
HF Energy	-34.359955
Nuclear repulsion energy	62.721675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3697	3570	32.57
2	A	3561	3439	44.00
3	A	3148	3040	8.41
4	A	3131	3024	24.48
5	A	3051	2946	34.05
6	A	1637	1581	167.19
7	A	1495	1443	8.58
8	A	1468	1418	10.52
9	A	1407	1359	22.61
10	A	1371	1324	233.55
11	A	1309	1264	64.52
12	A	1032	997	0.79
13	A	1001	967	12.67
14	A	962	929	20.63
15	A	730	705	6.83
16	A	628	607	16.23
17	A	495	478	11.99
18	A	424	410	1.46
19	A	357	345	1.60
20	A	276	267	224.78
21	A	18i	17i	1.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.288	0.065	-0.000
S2	-1.381	-0.119	0.000
C3	1.254	-1.127	-0.000
N4	0.887	1.293	0.000
H5	1.054	-1.751	-0.885
H6	2.315	-0.820	-0.005
H7	1.061	-1.745	0.891
H8	1.899	1.402	-0.000
H9	0.301	2.126	0.000

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6785	1.5339	1.3668	2.1608	2.2123	2.1607	2.0943	2.0610
S2	1.6785		2.8205	2.6717	3.0621	3.7620	3.0661	3.6156	2.8048
C3	1.5339	2.8205		2.4474	1.1014	1.1052	1.1015	2.6102	3.3891
N4	1.3668	2.6717	2.4474		3.1750	2.5504	3.1710	1.0178	1.0184
H5	2.1608	3.0621	1.1014	3.1750		1.7980	1.7758	3.3829	4.0477
H6	2.2123	3.7620	1.1052	2.5504	1.7980		1.7979	2.2610	3.5686
H7	2.1607	3.0661	1.1015	3.1710	1.7758	1.7979		3.3770	4.0442
H8	2.0943	3.6156	2.6102	1.0178	3.3829	2.2610	3.3770		1.7543
H9	2.0610	2.8048	3.3891	1.0184	4.0477	3.5686	4.0442	1.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.052	C1	C3	H6	112.913
C1	C3	H7	109.039	C1	N4	H8	122.188
C1	N4	H9	118.829	S2	C1	C3	122.743
S2	C1	N4	122.306	C3	C1	N4	114.951
H5	C3	H6	109.135	H5	C3	H7	107.436
H6	C3	H7	109.118	H8	N4	H9	118.984

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYP/CEP-31G*

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	-0.098
2	S	-0.441
3	C	-0.282
4	N	-0.335
5	H	0.185
6	H	0.128
7	H	0.185
8	H	0.314
9	H	0.344

	x	y	z	Total
	4.541	1.456	0.001	4.769
CHELPG
AIM
ESP

	x	y	z
x	9.934	0.869	0.000
y	0.869	6.527	-0.001
z	0.000	-0.001	3.703

<r²>	80.383
(<r²>)^1/2	8.966

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)