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	hartrees
Energy at 0K	-531.807041
Energy at 298.15K
HF Energy	-531.807041
Nuclear repulsion energy	153.831513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3608	3548	26.56
2	A	3478	3420	28.64
3	A	3100	3049	3.25
4	A	3063	3012	14.00
5	A	2986	2937	21.02
6	A	1612	1586	161.25
7	A	1480	1455	11.24
8	A	1448	1424	10.20
9	A	1379	1357	114.50
10	A	1377	1354	61.84
11	A	1302	1281	67.48
12	A	1016	999	1.39
13	A	991	975	5.60
14	A	968	952	18.61
15	A	732	720	6.12
16	A	627	617	15.53
17	A	487	479	10.17
18	A	425	418	1.83
19	A	361	355	2.62
20	A	285	280	192.50
21	A	30	29	2.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.287	0.063	-0.009
S2	-1.372	-0.117	0.000
C3	1.243	-1.113	-0.000
N4	0.882	1.279	0.000
H5	0.910	-1.865	-0.731
H6	2.286	-0.828	-0.226
H7	1.220	-1.594	0.993
H8	1.894	1.391	-0.004
H9	0.298	2.114	0.019

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6693	1.5153	1.3542	2.1510	2.1989	2.1488	2.0848	2.0517
S2	1.6693		2.7985	2.6515	2.9669	3.7336	3.1443	3.5978	2.7870
C3	1.5153	2.7985		2.4198	1.0998	1.1048	1.1032	2.5877	3.3631
N4	1.3542	2.6515	2.4198		3.2287	2.5424	3.0586	1.0185	1.0189
H5	2.1510	2.9669	1.0998	3.2287		1.7952	1.7718	3.4785	4.0956
H6	2.1989	3.7336	1.1048	2.5424	1.7952		1.7910	2.2643	3.5594
H7	2.1488	3.1443	1.1032	3.0586	1.7718	1.7910		3.2183	3.9432
H8	2.0848	3.5978	2.5877	1.0185	3.4785	2.2643	3.2183		1.7526
H9	2.0517	2.7870	3.3631	1.0189	4.0956	3.5594	3.9432	1.7526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.659	C1	C3	H6	113.190
C1	C3	H7	109.285	C1	N4	H8	122.334
C1	N4	H9	118.987	S2	C1	C3	122.911
S2	C1	N4	122.216	C3	C1	N4	114.863
H5	C3	H6	109.032	H5	C3	H7	107.079
H6	C3	H7	108.407	H8	N4	H9	118.677

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: PBEPBEultrafine/6-31G*

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	0.159
2	S	-0.240
3	C	-0.542
4	N	-0.653
5	H	0.213
6	H	0.156
7	H	0.210
8	H	0.340
9	H	0.357

	x	y	z	Total
	4.486	1.528	0.064	4.739
CHELPG
AIM
ESP

	x	y	z
x	9.756	0.788	-0.015
y	0.788	6.725	-0.006
z	-0.015	-0.006	3.866

<r²>	109.471
(<r²>)^1/2	10.463

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)