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	hartrees
Energy at 0K	-532.144747
Energy at 298.15K
HF Energy	-532.144747
Nuclear repulsion energy	154.235715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3639	3639	17.88
2	A	3505	3505	19.66
3	A	3110	3110	6.60
4	A	3035	3035	23.23
5	A	2975	2975	32.14
6	A	1645	1645	140.85
7	A	1483	1483	11.81
8	A	1466	1466	11.60
9	A	1384	1384	28.21
10	A	1367	1367	202.97
11	A	1306	1306	60.74
12	A	1025	1025	1.55
13	A	1004	1004	11.87
14	A	973	973	23.70
15	A	723	723	6.75
16	A	617	617	13.57
17	A	487	487	13.82
18	A	429	429	1.26
19	A	373	373	1.32
20	A	289	289	201.44
21	A	34	34	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.062	-0.015
S2	-1.371	-0.116	0.001
C3	1.240	-1.112	-0.000
N4	0.882	1.274	-0.003
H5	0.773	-1.983	-0.463
H6	2.183	-0.889	-0.518
H7	1.477	-1.372	1.040
H8	1.887	1.379	0.004
H9	0.309	2.106	0.035

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6648	1.5141	1.3518	2.1497	2.1830	2.1435	2.0751	2.0446
S2	1.6648		2.7946	2.6477	2.8809	3.6746	3.2820	3.5852	2.7859
C3	1.5141	2.7946		2.4128	1.0909	1.0990	1.0986	2.5738	3.3500
N4	1.3518	2.6477	2.4128		3.2910	2.5766	2.9058	1.0107	1.0107
H5	2.1497	2.8809	1.0909	3.2910		1.7851	1.7692	3.5721	4.1448
H6	2.1830	3.6746	1.0990	2.5766	1.7851		1.7777	2.3462	3.5761
H7	2.1435	3.2820	1.0986	2.9058	1.7692	1.7777		2.9681	3.8040
H8	2.0751	3.5852	2.5738	1.0107	3.5721	2.3462	2.9681		1.7379
H9	2.0446	2.7859	3.3500	1.0107	4.1448	3.5761	3.8040	1.7379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.165	C1	C3	H6	112.345
C1	C3	H7	109.216	C1	N4	H8	122.225
C1	N4	H9	119.162	S2	C1	C3	123.002
S2	C1	N4	122.402	C3	C1	N4	114.569
H5	C3	H6	109.200	H5	C3	H7	107.808
H6	C3	H7	107.980	H8	N4	H9	118.576

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B97D3/6-311G*

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	0.096
2	S	-0.206
3	C	-0.646
4	N	-0.674
5	H	0.258
6	H	0.205
7	H	0.241
8	H	0.349
9	H	0.376

	x	y	z	Total
	4.525	1.542	0.121	4.782
CHELPG
AIM
ESP

	x	y	z
x	10.513	0.706	-0.029
y	0.706	7.109	0.014
z	-0.029	0.014	4.052

<r²>	109.490
(<r²>)^1/2	10.464

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B97D3/6-311G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)