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	hartrees
Energy at 0K	-532.179881
Energy at 298.15K
HF Energy	-532.179881
Nuclear repulsion energy	153.770970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3583	3572	24.45
2	A	3453	3443	20.32
3	A	3088	3078	2.94
4	A	2989	2980	13.98
5	A	2946	2938	23.39
6	A	1589	1584	128.25
7	A	1455	1450	7.67
8	A	1447	1443	7.14
9	A	1364	1360	18.11
10	A	1332	1328	199.49
11	A	1275	1271	38.30
12	A	1009	1006	0.26
13	A	992	989	18.50
14	A	951	948	15.13
15	A	703	701	5.47
16	A	599	597	5.17
17	A	494	493	5.44
18	A	414	413	1.41
19	A	367	366	2.30
20	A	276	275	144.16
21	A	54	54	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.059	-0.005
S2	-1.377	-0.121	0.000
C3	1.252	-1.110	-0.000
N4	0.877	1.279	0.000
H5	0.713	-2.049	-0.126
H6	1.994	-1.009	-0.805
H7	1.799	-1.144	0.953
H8	1.885	1.388	-0.006
H9	0.297	2.110	0.010

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6696	1.5184	1.3577	2.1544	2.1705	2.1596	2.0824	2.0515
S2	1.6696		2.8090	2.6541	2.8460	3.5783	3.4706	3.5948	2.7895
C3	1.5184	2.8090		2.4185	1.0899	1.0997	1.0998	2.5776	3.3589
N4	1.3577	2.6541	2.4185		3.3346	2.6709	2.7620	1.0138	1.0136
H5	2.1544	2.8460	1.0899	3.3346		1.7844	1.7791	3.6337	4.1819
H6	2.1705	3.5783	1.0997	2.6709	1.7844		1.7741	2.5298	3.6437
H7	2.1596	3.4706	1.0998	2.7620	1.7791	1.7741		2.7089	3.7059
H8	2.0824	3.5948	2.5776	1.0138	3.6337	2.5298	2.7089		1.7447
H9	2.0515	2.7895	3.3589	1.0136	4.1819	3.6437	3.7059	1.7447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.298	C1	C3	H6	110.983
C1	C3	H7	110.116	C1	N4	H8	122.156
C1	N4	H9	119.087	S2	C1	C3	123.480
S2	C1	N4	122.160	C3	C1	N4	114.356
H5	C3	H6	109.161	H5	C3	H7	108.682
H6	C3	H7	107.527	H8	N4	H9	118.757

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: BLYP/cc-pVTZ

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	0.085
2	S	-0.290
3	C	-0.250
4	N	-0.149
5	H	0.121
6	H	0.090
7	H	0.103
8	H	0.140
9	H	0.149

	x	y	z	Total
	4.175	1.465	0.025	4.424
CHELPG
AIM
ESP

	x	y	z
x	10.946	0.603	-0.006
y	0.603	8.050	0.004
z	-0.006	0.004	5.044

<r²>	110.156
(<r²>)^1/2	10.496

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)