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	hartrees
Energy at 0K	-532.083089
Energy at 298.15K
HF Energy	-532.083089
Nuclear repulsion energy	153.485758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3760	3560	35.05
2	A	3620	3427	54.02
3	A	3213	3042	2.63
4	A	3152	2983	15.28
5	A	3074	2910	16.64
6	A	1710	1619	170.71
7	A	1546	1464	13.59
8	A	1522	1441	15.39
9	A	1459	1382	27.51
10	A	1455	1377	196.96
11	A	1378	1304	88.73
12	A	1087	1029	6.03
13	A	1059	1002	4.79
14	A	1013	959	26.42
15	A	739	700	225.44
16	A	729	690	17.76
17	A	566	535	82.75
18	A	509	482	25.79
19	A	440	416	2.05
20	A	377	357	2.38
21	A	57	54	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.308	0.062	-0.012
S2	-1.387	-0.106	0.000
C3	1.234	-1.121	-0.001
N4	0.903	1.268	0.001
H5	0.796	-1.940	-0.569
H6	2.220	-0.884	-0.412
H7	1.366	-1.469	1.029
H8	1.905	1.371	-0.009
H9	0.333	2.098	0.023

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.7033	1.5021	1.3450	2.1345	2.1708	2.1329	2.0652	2.0365
S2	1.7033		2.8099	2.6712	2.9068	3.7130	3.2393	3.6086	2.7963
C3	1.5021	2.8099		2.4116	1.0887	1.0950	1.0952	2.5811	3.3427
N4	1.3450	2.6712	2.4116		3.2600	2.5568	2.9604	1.0072	1.0074
H5	2.1345	2.9068	1.0887	3.2600		1.7798	1.7605	3.5367	4.1073
H6	2.1708	3.7130	1.0950	2.5568	1.7798		1.7750	2.3129	3.5560
H7	2.1329	3.2393	1.0952	2.9604	1.7605	1.7750		3.0720	3.8479
H8	2.0652	3.6086	2.5811	1.0072	3.5367	2.3129	3.0720		1.7324
H9	2.0365	2.7963	3.3427	1.0074	4.1073	3.5560	3.8479	1.7324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.921	C1	C3	H6	112.462
C1	C3	H7	109.409	C1	N4	H8	122.155
C1	N4	H9	119.231	S2	C1	C3	122.351
S2	C1	N4	121.956	C3	C1	N4	115.672
H5	C3	H6	109.184	H5	C3	H7	107.443
H6	C3	H7	108.282	H8	N4	H9	118.614

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: mPW1PW91/6-31G

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	-0.018
2	S	-0.082
3	C	-0.535
4	N	-0.707
5	H	0.225
6	H	0.168
7	H	0.218
8	H	0.357
9	H	0.374

	x	y	z	Total
	5.009	1.495	0.093	5.228
CHELPG
AIM
ESP

	x	y	z
x	9.534	0.829	-0.019
y	0.829	6.015	-0.018
z	-0.019	-0.018	3.489

<r²>	110.147
(<r²>)^1/2	10.495

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)