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	hartrees
Energy at 0K	-529.555467
Energy at 298.15K
HF Energy	-529.555467
Nuclear repulsion energy	154.707735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3673	3488	40.20
2	A	3542	3363	58.78
3	A	3217	3055	0.64
4	A	3128	2970	8.37
5	A	3066	2912	9.88
6	A	1694	1608	140.94
7	A	1555	1477	14.17
8	A	1545	1467	13.75
9	A	1449	1376	31.75
10	A	1426	1355	251.58
11	A	1352	1284	44.27
12	A	1081	1027	5.29
13	A	1057	1004	12.24
14	A	1005	954	18.40
15	A	737	700	6.02
16	A	700	664	156.24
17	A	547	520	112.23
18	A	517	491	39.32
19	A	431	410	1.27
20	A	385	366	1.82
21	A	45	42	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.277	0.063	-0.000
S2	-1.367	-0.112	0.000
C3	1.230	-1.116	0.000
N4	0.886	1.266	-0.000
H5	0.664	-2.045	-0.000
H6	1.872	-1.083	-0.889
H7	1.871	-1.083	0.890
H8	1.896	1.355	0.000
H9	0.319	2.106	0.000

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6534	1.5164	1.3483	2.1439	2.1556	2.1556	2.0711	2.0429
S2	1.6534		2.7845	2.6414	2.8044	3.4960	3.4956	3.5774	2.7858
C3	1.5164	2.7845		2.4069	1.0878	1.0968	1.0968	2.5597	3.3484
N4	1.3483	2.6414	2.4069		3.3188	2.6979	2.6982	1.0131	1.0136
H5	2.1439	2.8044	1.0878	3.3188		1.7814	1.7813	3.6168	4.1655
H6	2.1556	3.4960	1.0968	2.6979	1.7814		1.7786	2.5955	3.6564
H7	2.1556	3.4956	1.0968	2.6982	1.7813	1.7786		2.5961	3.6566
H8	2.0711	3.5774	2.5597	1.0131	3.6168	2.5955	2.5961		1.7462
H9	2.0429	2.7858	3.3484	1.0136	4.1655	3.6564	3.6566	1.7462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.728	C1	C3	H6	110.119
C1	C3	H7	110.116	C1	N4	H8	121.931
C1	N4	H9	119.075	S2	C1	C3	122.852
S2	C1	N4	122.955	C3	C1	N4	114.193
H5	C3	H6	109.255	H5	C3	H7	109.253
H6	C3	H7	108.343	H8	N4	H9	118.994

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: mPW1PW91/3-21G*

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	0.121
2	S	-0.141
3	C	-0.689
4	N	-0.750
5	H	0.272
6	H	0.241
7	H	0.241
8	H	0.344
9	H	0.362

	x	y	z	Total
	4.634	1.575	0.000	4.895
CHELPG
AIM
ESP

	x	y	z
x	9.085	0.715	0.000
y	0.715	5.703	0.000
z	0.000	0.000	3.348

<r²>	108.418
(<r²>)^1/2	10.412

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)