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	hartrees
Energy at 0K	-532.148311
Energy at 298.15K
HF Energy	-532.148311
Nuclear repulsion energy	155.170721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3770	3587	44.52
2	A	3627	3451	57.02
3	A	3210	3054	2.25
4	A	3148	2995	12.80
5	A	3073	2924	15.31
6	A	1661	1580	199.70
7	A	1512	1438	18.59
8	A	1489	1417	18.13
9	A	1428	1359	146.89
10	A	1413	1344	71.29
11	A	1348	1282	58.65
12	A	1046	995	2.23
13	A	1023	974	7.11
14	A	1001	953	22.95
15	A	756	719	8.48
16	A	643	611	19.68
17	A	509	484	6.44
18	A	437	416	1.49
19	A	378	360	4.36
20	A	359	341	199.60
21	A	62	59	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.063	-0.014
S2	-1.362	-0.116	0.001
C3	1.233	-1.105	-0.001
N4	0.875	1.267	-0.000
H5	0.788	-1.950	-0.522
H6	2.198	-0.864	-0.456
H7	1.409	-1.409	1.035
H8	1.876	1.371	-0.006
H9	0.299	2.093	0.029

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6555	1.5055	1.3414	2.1364	2.1727	2.1297	2.0602	2.0301
S2	1.6555		2.7770	2.6302	2.8734	3.6665	3.2282	3.5629	2.7641
C3	1.5055	2.7770		2.3992	1.0878	1.0942	1.0940	2.5582	3.3316
N4	1.3414	2.6302	2.3992		3.2600	2.5495	2.9191	1.0061	1.0069
H5	2.1364	2.8734	1.0878	3.2600		1.7812	1.7621	3.5322	4.1089
H6	2.1727	3.6665	1.0942	2.5495	1.7812		1.7729	2.3024	3.5473
H7	2.1297	3.2282	1.0940	2.9191	1.7621	1.7729		3.0051	3.8091
H8	2.0602	3.5629	2.5582	1.0061	3.5322	2.3024	3.0051		1.7342
H9	2.0301	2.7641	3.3316	1.0069	4.1089	3.5473	3.8091	1.7342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.891	C1	C3	H6	112.430
C1	C3	H7	108.996	C1	N4	H8	122.070
C1	N4	H9	118.959	S2	C1	C3	122.859
S2	C1	N4	122.370	C3	C1	N4	114.745
H5	C3	H6	109.438	H5	C3	H7	107.725
H6	C3	H7	108.235	H8	N4	H9	118.966

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	0.136
2	S	-0.243
3	C	-0.439
4	N	-0.575
5	H	0.189
6	H	0.135
7	H	0.181
8	H	0.299
9	H	0.317

	x	y	z	Total
	4.619	1.498	0.100	4.856
CHELPG
AIM
ESP

	x	y	z
x	9.533	0.755	-0.023
y	0.755	6.365	-0.009
z	-0.023	-0.009	3.875

<r²>	107.896
(<r²>)^1/2	10.387

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)