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	hartrees
Energy at 0K	-531.924806
Energy at 298.15K
HF Energy	-531.924806
Nuclear repulsion energy	154.931352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3733	3592	40.78
2	A	3590	3455	46.34
3	A	3205	3084	1.35
4	A	3117	2999	7.24
5	A	3046	2931	16.69
6	A	1638	1576	192.25
7	A	1458	1403	34.66
8	A	1455	1400	18.50
9	A	1410	1357	119.94
10	A	1372	1321	117.51
11	A	1330	1280	33.02
12	A	1021	982	17.97
13	A	1013	974	5.93
14	A	994	957	4.50
15	A	749	721	7.92
16	A	622	598	6.99
17	A	514	494	6.29
18	A	424	408	1.23
19	A	378	364	2.26
20	A	348	334	155.80
21	A	43	42	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.058	-0.005
S2	-1.366	-0.118	0.000
C3	1.237	-1.104	-0.000
N4	0.873	1.267	0.001
H5	0.687	-2.040	-0.117
H6	1.974	-1.007	-0.812
H7	1.788	-1.130	0.952
H8	1.876	1.371	-0.008
H9	0.294	2.094	0.009

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6588	1.5026	1.3451	2.1394	2.1545	2.1422	2.0644	2.0361
S2	1.6588		2.7829	2.6323	2.8149	3.5499	3.4463	3.5677	2.7652
C3	1.5026	2.7829		2.3989	1.0917	1.1006	1.1007	2.5566	3.3338
N4	1.3451	2.6323	2.3989		3.3146	2.6544	2.7366	1.0090	1.0091
H5	2.1394	2.8149	1.0917	3.3146		1.7900	1.7840	3.6143	4.1545
H6	2.1545	3.5499	1.1006	2.6544	1.7900		1.7778	2.5125	3.6209
H7	2.1422	3.4463	1.1007	2.7366	1.7840	1.7778		2.6809	3.6764
H8	2.0644	3.5677	2.5566	1.0090	3.6143	2.5125	2.6809		1.7395
H9	2.0361	2.7652	3.3338	1.0091	4.1545	3.6209	3.6764	1.7395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.099	C1	C3	H6	110.774
C1	C3	H7	109.787	C1	N4	H8	121.889
C1	N4	H9	119.043	S2	C1	C3	123.278
S2	C1	N4	122.046	C3	C1	N4	114.673
H5	C3	H6	109.472	H5	C3	H7	108.923
H6	C3	H7	107.732	H8	N4	H9	119.067

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	0.190
2	S	-0.234
3	C	0.464
4	N	-0.111
5	H	-0.104
6	H	-0.071
7	H	-0.028
8	H	-0.081
9	H	-0.027

	x	y	z	Total
	4.416	1.373	0.013	4.624
CHELPG
AIM
ESP

	x	y	z
x	11.385	0.549	0.008
y	0.549	8.877	-0.011
z	0.008	-0.011	6.384

<r²>	108.687
(<r²>)^1/2	10.425

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)