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	hartrees
Energy at 0K	-531.879922
Energy at 298.15K
HF Energy	-531.686946
Nuclear repulsion energy	154.619568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3752	3573	45.50
2	A	3610	3438	60.19
3	A	3210	3058	2.35
4	A	3145	2996	13.47
5	A	3076	2929	19.80
6	A	1665	1586	166.57
7	A	1516	1444	10.72
8	A	1501	1430	10.91
9	A	1429	1361	24.11
10	A	1399	1332	281.96
11	A	1341	1277	41.98
12	A	1053	1003	2.41
13	A	1029	980	19.43
14	A	1002	955	22.09
15	A	743	708	6.39
16	A	609	580	6.17
17	A	493	470	19.89
18	A	437	416	0.87
19	A	380	362	1.44
20	A	272	259	188.14
21	A	66	63	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	0.059	-0.015
S2	-1.369	-0.114	0.001
C3	1.236	-1.111	0.000
N4	0.884	1.269	-0.000
H5	0.772	-1.976	-0.465
H6	2.171	-0.879	-0.517
H7	1.471	-1.369	1.037
H8	1.887	1.367	-0.010
H9	0.317	2.103	0.033

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6583	1.5109	1.3523	2.1421	2.1696	2.1357	2.0710	2.0447
S2	1.6583		2.7891	2.6432	2.8755	3.6584	3.2730	3.5761	2.7848
C3	1.5109	2.7891		2.4066	1.0867	1.0934	1.0934	2.5618	3.3432
N4	1.3523	2.6432	2.4066		3.2810	2.5576	2.8949	1.0077	1.0087
H5	2.1421	2.8755	1.0867	3.2810		1.7789	1.7647	3.5533	4.1349
H6	2.1696	3.6584	1.0934	2.5576	1.7789		1.7725	2.3197	3.5546
H7	2.1357	3.2730	1.0934	2.8949	1.7647	1.7725		2.9582	3.7937
H8	2.0710	3.5761	2.5618	1.0077	3.5533	2.3197	2.9582		1.7347
H9	2.0447	2.7848	3.3432	1.0087	4.1349	3.5546	3.7937	1.7347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.026	C1	C3	H6	111.833
C1	C3	H7	109.136	C1	N4	H8	122.009
C1	N4	H9	119.287	S2	C1	C3	123.230
S2	C1	N4	122.467	C3	C1	N4	114.274
H5	C3	H6	109.365	H5	C3	H7	108.089
H6	C3	H7	108.302	H8	N4	H9	118.699

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B2PLYP/6-31+G**

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	0.009
2	S	-0.215
3	C	-0.481
4	N	-0.456
5	H	0.188
6	H	0.139
7	H	0.182
8	H	0.312
9	H	0.323

	x	y	z	Total
	4.392	1.348	0.075	4.595
CHELPG
AIM
ESP

	x	y	z
x	10.827	0.837	0.022
y	0.837	7.835	-0.046
z	0.022	-0.046	5.409

<r²>	109.384
(<r²>)^1/2	10.459

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)