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	hartrees
Energy at 0K	-531.872809
Energy at 298.15K
HF Energy	-531.872809
Nuclear repulsion energy	155.501852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3761	3599	45.05
2	A	3621	3465	57.80
3	A	3206	3069	1.12
4	A	3124	2989	7.12
5	A	3053	2922	12.18
6	A	1642	1572	187.57
7	A	1482	1418	24.49
8	A	1478	1415	24.00
9	A	1427	1365	146.36
10	A	1388	1328	69.48
11	A	1339	1281	43.52
12	A	1032	987	4.36
13	A	1020	976	15.43
14	A	998	955	6.69
15	A	752	719	7.72
16	A	634	607	8.43
17	A	518	495	2.69
18	A	426	408	1.40
19	A	376	360	2.95
20	A	338	324	163.76
21	A	42	40	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	0.061	-0.007
S2	-1.360	-0.120	0.000
C3	1.236	-1.099	-0.001
N4	0.867	1.264	-0.002
H5	0.702	-2.029	-0.182
H6	2.015	-0.969	-0.761
H7	1.731	-1.162	0.976
H8	1.867	1.367	0.000
H9	0.290	2.089	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6474	1.5042	1.3402	2.1392	2.1561	2.1384	2.0572	2.0283
S2	1.6474		2.7745	2.6217	2.8159	3.5625	3.4048	3.5528	2.7570
C3	1.5042	2.7745		2.3916	1.0878	1.0962	1.0964	2.5447	3.3247
N4	1.3402	2.6217	2.3916		3.3021	2.6239	2.7549	1.0055	1.0060
H5	2.1392	2.8159	1.0878	3.3021		1.7836	1.7750	3.5943	4.1428
H6	2.1561	3.5625	1.0962	2.6239	1.7836		1.7703	2.4614	3.5962
H7	2.1384	3.4048	1.0964	2.7549	1.7750	1.7703		2.7137	3.6824
H8	2.0572	3.5528	2.5447	1.0055	3.5943	2.4614	2.7137		1.7342
H9	2.0283	2.7570	3.3247	1.0060	4.1428	3.5962	3.6824	1.7342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.201	C1	C3	H6	111.045
C1	C3	H7	109.628	C1	N4	H8	121.918
C1	N4	H9	118.961	S2	C1	C3	123.304
S2	C1	N4	122.361	C3	C1	N4	114.331
H5	C3	H6	109.504	H5	C3	H7	108.712
H6	C3	H7	107.685	H8	N4	H9	119.111

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: PBE1PBE/6-31G(2df,p)

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	0.340
2	S	-0.423
3	C	-0.520
4	N	-0.511
5	H	0.195
6	H	0.158
7	H	0.174
8	H	0.286
9	H	0.301

	x	y	z	Total
	4.516	1.506	0.061	4.760
CHELPG
AIM
ESP

	x	y	z
x	9.787	0.617	-0.008
y	0.617	6.896	-0.006
z	-0.008	-0.006	4.569

<r²>	107.540
(<r²>)^1/2	10.370

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)