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	hartrees
Energy at 0K	-532.130408
Energy at 298.15K
HF Energy	-532.130408
Nuclear repulsion energy	153.863018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3635	3635	25.95
2	A	3491	3491	20.68
3	A	3129	3129	3.48
4	A	3034	3034	12.94
5	A	2970	2970	26.70
6	A	1602	1602	146.18
7	A	1432	1432	7.59
8	A	1429	1429	15.38
9	A	1359	1359	102.66
10	A	1337	1337	121.52
11	A	1291	1291	46.90
12	A	996	996	12.32
13	A	994	994	9.73
14	A	966	966	8.10
15	A	718	718	5.97
16	A	601	601	4.87
17	A	494	494	8.47
18	A	417	417	1.23
19	A	372	372	1.71
20	A	296	296	145.06
21	A	39i	39i	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.056	-0.002
S2	-1.376	-0.120	0.000
C3	1.249	-1.110	-0.000
N4	0.877	1.277	-0.000
H5	0.697	-2.054	-0.052
H6	1.940	-1.043	-0.860
H7	1.858	-1.098	0.921
H8	1.885	1.385	-0.002
H9	0.297	2.108	0.005

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6692	1.5139	1.3574	2.1515	2.1646	2.1594	2.0803	2.0512
S2	1.6692		2.8055	2.6511	2.8361	3.5475	3.5020	3.5912	2.7855
C3	1.5139	2.8055		2.4162	1.0951	1.1047	1.1047	2.5747	3.3556
N4	1.3574	2.6511	2.4162		3.3371	2.6931	2.7300	1.0135	1.0130
H5	2.1515	2.8361	1.0951	3.3371		1.7942	1.7918	3.6391	4.1817
H6	2.1646	3.5475	1.1047	2.6931	1.7942		1.7839	2.5758	3.6571
H7	2.1594	3.5020	1.1047	2.7300	1.7918	1.7839		2.6489	3.6813
H8	2.0803	3.5912	2.5747	1.0135	3.6391	2.5758	2.6489		1.7449
H9	2.0512	2.7855	3.3556	1.0130	4.1817	3.6571	3.6813	1.7449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.072	C1	C3	H6	110.536
C1	C3	H7	110.127	C1	N4	H8	122.001
C1	N4	H9	119.128	S2	C1	C3	123.544
S2	C1	N4	121.970	C3	C1	N4	114.486
H5	C3	H6	109.296	H5	C3	H7	109.075
H6	C3	H7	107.685	H8	N4	H9	118.871

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B97D3/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	0.240
2	S	-0.282
3	C	0.615
4	N	-0.041
5	H	-0.171
6	H	-0.114
7	H	-0.097
8	H	-0.105
9	H	-0.046

	x	y	z	Total
	4.285	1.367	0.011	4.498
CHELPG
AIM
ESP

	x	y	z
x	11.892	0.560	0.003
y	0.560	9.404	-0.005
z	0.003	-0.005	6.597

<r²>	110.060
(<r²>)^1/2	10.491

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)