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	hartrees
Energy at 0K	-529.480292
Energy at 298.15K
HF Energy	-529.480292
Nuclear repulsion energy	152.859548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3613	3486	34.02
2	A	3486	3364	47.13
3	A	3190	3078	0.96
4	A	3091	2983	12.14
5	A	3042	2935	12.31
6	A	1687	1628	130.05
7	A	1555	1501	12.32
8	A	1541	1487	8.16
9	A	1450	1399	15.18
10	A	1415	1365	211.73
11	A	1336	1289	54.47
12	A	1079	1041	4.14
13	A	1055	1018	8.91
14	A	973	939	21.93
15	A	697	672	143.86
16	A	692	668	17.63
17	A	549	530	100.93
18	A	502	484	38.89
19	A	423	409	2.22
20	A	369	356	2.41
21	A	31	30	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.306	0.065	-0.007
S2	-1.395	-0.111	0.000
C3	1.246	-1.124	-0.000
N4	0.902	1.271	0.000
H5	0.684	-2.039	-0.176
H6	2.019	-1.015	-0.771
H7	1.743	-1.196	0.976
H8	1.914	1.371	-0.002
H9	0.327	2.108	0.013

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.7096	1.5157	1.3453	2.1445	2.1644	2.1498	2.0716	2.0432
S2	1.7096		2.8282	2.6805	2.8407	3.6148	3.4604	3.6251	2.8081
C3	1.5157	2.8282		2.4194	1.0882	1.0975	1.0981	2.5832	3.3603
N4	1.3453	2.6805	2.4194		3.3219	2.6581	2.7826	1.0164	1.0162
H5	2.1445	2.8407	1.0882	3.3219		1.7853	1.7781	3.6296	4.1669
H6	2.1644	3.6148	1.0975	2.6581	1.7853		1.7783	2.5089	3.6376
H7	2.1498	3.4604	1.0981	2.7826	1.7781	1.7783		2.7523	3.7212
H8	2.0716	3.6251	2.5832	1.0164	3.6296	2.5089	2.7523		1.7500
H9	2.0432	2.8081	3.3603	1.0162	4.1669	3.6376	3.7212	1.7500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.798	C1	C3	H6	110.825
C1	C3	H7	109.634	C1	N4	H8	121.987
C1	N4	H9	119.163	S2	C1	C3	122.419
S2	C1	N4	122.218	C3	C1	N4	115.356
H5	C3	H6	109.522	H5	C3	H7	108.841
H6	C3	H7	108.179	H8	N4	H9	118.849

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYP/3-21G

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	-0.059
2	S	-0.009
3	C	-0.602
4	N	-0.682
5	H	0.248
6	H	0.208
7	H	0.225
8	H	0.326
9	H	0.345

	x	y	z	Total
	4.988	1.671	0.060	5.261
CHELPG
AIM
ESP

	x	y	z
x	9.220	0.747	-0.011
y	0.747	5.556	-0.007
z	-0.011	-0.007	3.124

<r²>	110.932
(<r²>)^1/2	10.532

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)