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	hartrees
Energy at 0K	-529.300032
Energy at 298.15K
HF Energy	-529.300032
Nuclear repulsion energy	154.715354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3664	3517	39.16
2	A	3533	3391	56.79
3	A	3213	3085	0.56
4	A	3122	2997	8.06
5	A	3060	2938	9.77
6	A	1690	1622	143.27
7	A	1551	1489	14.34
8	A	1541	1479	14.77
9	A	1445	1388	39.95
10	A	1427	1370	236.67
11	A	1352	1298	45.39
12	A	1079	1035	5.29
13	A	1056	1014	11.69
14	A	1005	965	17.62
15	A	739	709	6.04
16	A	698	670	152.70
17	A	546	524	109.40
18	A	516	496	43.11
19	A	431	414	1.29
20	A	385	370	1.83
21	A	46	44	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.277	0.063	0.000
S2	-1.367	-0.112	-0.000
C3	1.229	-1.116	-0.000
N4	0.887	1.265	-0.000
H5	0.663	-2.046	0.000
H6	1.871	-1.083	-0.890
H7	1.872	-1.083	0.890
H8	1.897	1.354	0.000
H9	0.319	2.105	-0.000

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6536	1.5154	1.3479	2.1441	2.1558	2.1558	2.0711	2.0427
S2	1.6536		2.7837	2.6412	2.8041	3.4962	3.4962	3.5779	2.7851
C3	1.5154	2.7837		2.4057	1.0887	1.0978	1.0979	2.5586	3.3475
N4	1.3479	2.6412	2.4057		3.3188	2.6975	2.6974	1.0139	1.0143
H5	2.1441	2.8041	1.0887	3.3188		1.7829	1.7829	3.6169	4.1656
H6	2.1558	3.4962	1.0978	2.6975	1.7829		1.7796	2.5947	3.6565
H7	2.1558	3.4962	1.0979	2.6974	1.7829	1.7796		2.5946	3.6565
H8	2.0711	3.5779	2.5586	1.0139	3.6169	2.5947	2.5946		1.7480
H9	2.0427	2.7851	3.3475	1.0143	4.1656	3.6565	3.6565	1.7480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.754	C1	C3	H6	110.137
C1	C3	H7	110.137	C1	N4	H8	121.912
C1	N4	H9	119.033	S2	C1	C3	122.849
S2	C1	N4	122.960	C3	C1	N4	114.191
H5	C3	H6	109.248	H5	C3	H7	109.245
H6	C3	H7	108.291	H8	N4	H9	119.055

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: HSEh1PBE/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	0.122
2	S	-0.141
3	C	-0.687
4	N	-0.746
5	H	0.271
6	H	0.240
7	H	0.240
8	H	0.342
9	H	0.360

	x	y	z	Total
	4.629	1.581	0.000	4.892
CHELPG
AIM
ESP

	x	y	z
x	9.098	0.713	0.000
y	0.713	5.723	0.000
z	0.000	0.000	3.350

<r²>	108.430
(<r²>)^1/2	10.413

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)