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	hartrees
Energy at 0K	-531.758164
Energy at 298.15K
HF Energy	-531.758164
Nuclear repulsion energy	152.204768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3626	3576	21.63
2	A	3483	3435	26.77
3	A	3113	3070	3.86
4	A	3061	3019	16.50
5	A	2984	2943	21.00
6	A	1641	1619	147.90
7	A	1497	1477	9.11
8	A	1468	1448	12.68
9	A	1406	1386	20.35
10	A	1397	1378	157.48
11	A	1320	1301	84.79
12	A	1044	1030	4.43
13	A	1016	1002	4.51
14	A	974	961	18.96
15	A	705	695	10.86
16	A	691	681	166.73
17	A	529	521	113.85
18	A	487	480	23.45
19	A	425	419	2.21
20	A	363	358	2.31
21	A	44	44	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.061	-0.011
S2	-1.398	-0.108	0.000
C3	1.245	-1.128	-0.000
N4	0.908	1.281	0.001
H5	0.851	-1.917	-0.656
H6	2.270	-0.869	-0.322
H7	1.298	-1.549	1.019
H8	1.921	1.389	-0.009
H9	0.326	2.116	0.020

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.7167	1.5121	1.3584	2.1497	2.1916	2.1510	2.0869	2.0549
S2	1.7167		2.8326	2.6922	2.9596	3.7599	3.2216	3.6404	2.8139
C3	1.5121	2.8326		2.4320	1.0991	1.1051	1.1045	2.6057	3.3711
N4	1.3584	2.6922	2.4320		3.2651	2.5659	3.0323	1.0180	1.0179
H5	2.1497	2.9596	1.0991	3.2651		1.7949	1.7729	3.5341	4.1224
H6	2.1916	3.7599	1.1051	2.5659	1.7949		1.7908	2.3067	3.5788
H7	2.1510	3.2216	1.1045	3.0323	1.7729	1.7908		3.1741	3.9204
H8	2.0869	3.6404	2.6057	1.0180	3.5341	2.3067	3.1741		1.7525
H9	2.0549	2.8139	3.3711	1.0179	4.1224	3.5788	3.9204	1.7525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.808	C1	C3	H6	112.804
C1	C3	H7	109.600	C1	N4	H8	122.187
C1	N4	H9	119.006	S2	C1	C3	122.501
S2	C1	N4	121.763	C3	C1	N4	115.720
H5	C3	H6	109.040	H5	C3	H7	107.136
H6	C3	H7	108.282	H8	N4	H9	118.807

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: PBEPBE/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	-0.024
2	S	-0.083
3	C	-0.499
4	N	-0.640
5	H	0.209
6	H	0.151
7	H	0.205
8	H	0.333
9	H	0.349

	x	y	z	Total
	4.835	1.530	0.080	5.072
CHELPG
AIM
ESP

	x	y	z
x	9.828	0.837	-0.016
y	0.837	6.421	-0.014
z	-0.016	-0.014	3.553

<r²>	111.666
(<r²>)^1/2	10.567

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)