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	hartrees
Energy at 0K	-532.257785
Energy at 298.15K
HF Energy	-532.257785
Nuclear repulsion energy	155.113072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3683	3683	32.48
2	A	3550	3550	34.49
3	A	3152	3152	3.19
4	A	3073	3073	13.43
5	A	3018	3018	21.23
6	A	1637	1637	155.22
7	A	1500	1500	9.30
8	A	1485	1485	9.85
9	A	1404	1404	28.57
10	A	1381	1381	230.91
11	A	1322	1322	43.08
12	A	1035	1035	1.99
13	A	1014	1014	19.09
14	A	983	983	17.91
15	A	736	736	6.50
16	A	626	626	5.00
17	A	505	505	5.59
18	A	416	416	1.11
19	A	365	365	2.37
20	A	345	345	154.72
21	A	47	47	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	0.060	-0.011
S2	-1.362	-0.118	0.000
C3	1.236	-1.105	-0.001
N4	0.871	1.269	0.001
H5	0.740	-1.998	-0.371
H6	2.127	-0.903	-0.603
H7	1.559	-1.294	1.027
H8	1.874	1.373	-0.013
H9	0.298	2.098	0.026

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6509	1.5084	1.3464	2.1393	2.1660	2.1335	2.0657	2.0385
S2	1.6509		2.7797	2.6294	2.8443	3.6266	3.3125	3.5631	2.7694
C3	1.5084	2.7797		2.4027	1.0858	1.0939	1.0939	2.5593	3.3385
N4	1.3464	2.6294	2.4027		3.2906	2.5805	2.8459	1.0080	1.0083
H5	2.1393	2.8443	1.0858	3.2906		1.7817	1.7665	3.5742	4.1387
H6	2.1660	3.6266	1.0939	2.5805	1.7817		1.7701	2.3648	3.5703
H7	2.1335	3.3125	1.0939	2.8459	1.7665	1.7701		2.8802	3.7555
H8	2.0657	3.5631	2.5593	1.0080	3.5742	2.3648	2.8802		1.7352
H9	2.0385	2.7694	3.3385	1.0083	4.1387	3.5703	3.7555	1.7352

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.035	C1	C3	H6	111.687
C1	C3	H7	109.102	C1	N4	H8	121.994
C1	N4	H9	119.235	S2	C1	C3	123.185
S2	C1	N4	122.293	C3	C1	N4	114.505
H5	C3	H6	109.654	H5	C3	H7	108.271
H6	C3	H7	108.006	H8	N4	H9	118.771

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: TPSSh/6-311+G(3df,2p)

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	0.479
2	S	-0.501
3	C	0.055
4	N	-0.683
5	H	0.114
6	H	0.103
7	H	0.120
8	H	0.158
9	H	0.156

	x	y	z	Total
	4.332	1.391	0.050	4.550
CHELPG
AIM
ESP

	x	y	z
x	11.209	0.572	0.023
y	0.572	8.833	-0.031
z	0.023	-0.031	6.247

<r²>	108.439
(<r²>)^1/2	10.413

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)