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	hartrees
Energy at 0K	-529.525419
Energy at 298.15K
HF Energy	-529.525419
Nuclear repulsion energy	154.584843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3694	3501	43.67
2	A	3566	3380	70.40
3	A	3223	3055	0.46
4	A	3143	2979	7.93
5	A	3080	2920	8.46
6	A	1705	1616	147.51
7	A	1560	1479	14.82
8	A	1549	1468	13.27
9	A	1460	1384	28.09
10	A	1433	1358	282.21
11	A	1358	1287	42.26
12	A	1091	1034	6.71
13	A	1063	1007	11.75
14	A	1008	955	24.86
15	A	736	697	7.15
16	A	713	676	186.37
17	A	560	531	93.39
18	A	522	494	35.39
19	A	439	416	1.48
20	A	388	368	2.00
21	A	61	58	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.277	0.064	-0.004
S2	-1.368	-0.114	0.000
C3	1.234	-1.116	-0.000
N4	0.885	1.268	0.000
H5	0.675	-2.045	-0.092
H6	1.944	-1.035	-0.831
H7	1.799	-1.129	0.940
H8	1.893	1.357	-0.001
H9	0.319	2.107	0.007

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6553	1.5195	1.3481	2.1480	2.1613	2.1523	2.0692	2.0435
S2	1.6553		2.7890	2.6431	2.8130	3.5376	3.4566	3.5778	2.7892
C3	1.5195	2.7890		2.4090	1.0881	1.0963	1.0966	2.5590	3.3508
N4	1.3481	2.6431	2.4090		3.3203	2.6674	2.7320	1.0121	1.0128
H5	2.1480	2.8130	1.0881	3.3203		1.7826	1.7794	3.6143	4.1685
H6	2.1613	3.5376	1.0963	2.6674	1.7826		1.7794	2.5322	3.6357
H7	2.1523	3.4566	1.0966	2.7320	1.7794	1.7794		2.6597	3.6794
H8	2.0692	3.5778	2.5590	1.0121	3.6143	2.5322	2.6597		1.7442
H9	2.0435	2.7892	3.3508	1.0128	4.1685	3.6357	3.6794	1.7442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.820	C1	C3	H6	110.386
C1	C3	H7	109.661	C1	N4	H8	121.852
C1	N4	H9	119.209	S2	C1	C3	122.864
S2	C1	N4	122.969	C3	C1	N4	114.165
H5	C3	H6	109.390	H5	C3	H7	109.077
H6	C3	H7	108.477	H8	N4	H9	118.938

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	0.141
2	S	-0.161
3	C	-0.676
4	N	-0.752
5	H	0.269
6	H	0.232
7	H	0.241
8	H	0.344
9	H	0.363

	x	y	z	Total
	4.746	1.592	0.033	5.006
CHELPG
AIM
ESP

	x	y	z
x	9.036	0.749	-0.007
y	0.749	5.621	-0.002
z	-0.007	-0.002	3.335

<r²>	108.582
(<r²>)^1/2	10.420

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)