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	hartrees
Energy at 0K	-532.192237
Energy at 298.15K
HF Energy	-532.192237
Nuclear repulsion energy	155.330999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3751	3580	30.96
2	A	3620	3455	45.00
3	A	3195	3049	3.62
4	A	3122	2980	16.69
5	A	3058	2918	20.14
6	A	1689	1612	177.08
7	A	1514	1445	18.66
8	A	1498	1430	20.72
9	A	1428	1363	147.86
10	A	1412	1348	116.43
11	A	1353	1292	59.61
12	A	1049	1002	2.37
13	A	1028	981	9.35
14	A	1008	962	27.04
15	A	753	719	9.14
16	A	639	610	18.76
17	A	508	485	11.77
18	A	437	417	1.12
19	A	380	363	4.32
20	A	360	343	212.96
21	A	53	50	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	0.063	-0.015
S2	-1.362	-0.114	0.001
C3	1.229	-1.105	-0.000
N4	0.877	1.263	-0.002
H5	0.754	-1.980	-0.433
H6	2.155	-0.893	-0.542
H7	1.490	-1.342	1.035
H8	1.877	1.364	-0.000
H9	0.310	2.092	0.032

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6536	1.5033	1.3399	2.1379	2.1677	2.1290	2.0589	2.0302
S2	1.6536		2.7738	2.6289	2.8540	3.6427	3.2727	3.5607	2.7683
C3	1.5033	2.7738		2.3938	1.0860	1.0936	1.0936	2.5529	3.3266
N4	1.3399	2.6289	2.3938		3.2741	2.5636	2.8695	1.0050	1.0053
H5	2.1379	2.8540	1.0860	3.2741		1.7771	1.7618	3.5547	4.1227
H6	2.1677	3.6427	1.0936	2.5636	1.7771		1.7693	2.3379	3.5559
H7	2.1290	3.2727	1.0936	2.8695	1.7618	1.7693		2.9230	3.7669
H8	2.0589	3.5607	2.5529	1.0050	3.5547	2.3379	2.9230		1.7285
H9	2.0302	2.7683	3.3266	1.0053	4.1227	3.5559	3.7669	1.7285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.276	C1	C3	H6	112.219
C1	C3	H7	109.123	C1	N4	H8	122.167
C1	N4	H9	119.229	S2	C1	C3	122.895
S2	C1	N4	122.510	C3	C1	N4	114.568
H5	C3	H6	109.243	H5	C3	H7	107.870
H6	C3	H7	107.988	H8	N4	H9	118.585

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: mPW1PW91/6-311G*

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	0.085
2	S	-0.196
3	C	-0.700
4	N	-0.728
5	H	0.280
6	H	0.227
7	H	0.262
8	H	0.371
9	H	0.398

	x	y	z	Total
	4.641	1.514	0.110	4.883
CHELPG
AIM
ESP

	x	y	z
x	10.134	0.706	-0.026
y	0.706	6.702	0.007
z	-0.026	0.007	3.966

<r²>	108.149
(<r²>)^1/2	10.399

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)