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	hartrees
Energy at 0K	-532.168305
Energy at 298.15K
HF Energy	-532.168305
Nuclear repulsion energy	154.392064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3547	33.30
2	A	3568	3426	45.30
3	A	3173	3047	3.52
4	A	3112	2988	16.09
5	A	3050	2929	19.93
6	A	1668	1602	163.94
7	A	1524	1464	10.40
8	A	1502	1442	9.62
9	A	1430	1374	20.78
10	A	1410	1354	208.52
11	A	1338	1285	58.57
12	A	1056	1014	1.88
13	A	1031	990	9.65
14	A	992	953	26.61
15	A	740	711	8.23
16	A	639	613	17.25
17	A	504	484	5.69
18	A	437	420	1.71
19	A	375	360	2.78
20	A	319	306	206.53
21	A	58	56	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.063	-0.013
S2	-1.370	-0.118	0.001
C3	1.243	-1.109	-0.000
N4	0.877	1.274	-0.001
H5	0.830	-1.932	-0.585
H6	2.233	-0.847	-0.393
H7	1.366	-1.463	1.030
H8	1.882	1.383	-0.005
H9	0.302	2.105	0.028

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6640	1.5139	1.3479	2.1466	2.1836	2.1416	2.0720	2.0424
S2	1.6640		2.7935	2.6430	2.9109	3.6961	3.2171	3.5813	2.7818
C3	1.5139	2.7935		2.4105	1.0907	1.0970	1.0965	2.5723	3.3489
N4	1.3479	2.6430	2.4105		3.2593	2.5472	2.9652	1.0108	1.0113
H5	2.1466	2.9109	1.0907	3.2593		1.7836	1.7646	3.5259	4.1179
H6	2.1836	3.6961	1.0970	2.5472	1.7836		1.7769	2.2900	3.5523
H7	2.1416	3.2171	1.0965	2.9652	1.7646	1.7769		3.0720	3.8560
H8	2.0720	3.5813	2.5723	1.0108	3.5259	2.2900	3.0720		1.7378
H9	2.0424	2.7818	3.3489	1.0113	4.1179	3.5523	3.8560	1.7378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.948	C1	C3	H6	112.534
C1	C3	H7	109.207	C1	N4	H8	122.264
C1	N4	H9	119.240	S2	C1	C3	122.991
S2	C1	N4	122.340	C3	C1	N4	114.648
H5	C3	H6	109.236	H5	C3	H7	107.567
H6	C3	H7	108.210	H8	N4	H9	118.490

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYP/6-31G*

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	0.195
2	S	-0.263
3	C	-0.500
4	N	-0.677
5	H	0.202
6	H	0.147
7	H	0.193
8	H	0.342
9	H	0.361

	x	y	z	Total
	4.565	1.517	0.093	4.811
CHELPG
AIM
ESP

	x	y	z
x	9.543	0.787	-0.022
y	0.787	6.416	-0.009
z	-0.022	-0.009	3.821

<r²>	108.970
(<r²>)^1/2	10.439

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)