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	hartrees
Energy at 0K	-531.835299
Energy at 298.15K
HF Energy	-531.835299
Nuclear repulsion energy	153.687453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3601	3580	29.79
2	A	3454	3434	22.63
3	A	3119	3101	1.28
4	A	3032	3014	10.07
5	A	2963	2946	18.59
6	A	1555	1546	176.84
7	A	1409	1401	21.60
8	A	1404	1396	16.21
9	A	1362	1354	88.52
10	A	1321	1313	57.43
11	A	1281	1274	32.92
12	A	983	978	7.29
13	A	974	968	6.51
14	A	953	947	4.43
15	A	725	720	4.89
16	A	610	607	6.33
17	A	489	487	7.26
18	A	410	407	1.60
19	A	365	363	2.71
20	A	241	239	143.41
21	A	22	22	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	0.058	-0.007
S2	-1.376	-0.121	0.000
C3	1.250	-1.109	-0.001
N4	0.876	1.279	-0.001
H5	0.707	-2.050	-0.187
H6	2.042	-0.983	-0.770
H7	1.752	-1.181	0.988
H8	1.890	1.392	0.001
H9	0.282	2.109	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6705	1.5138	1.3564	2.1571	2.1795	2.1628	2.0870	2.0514
S2	1.6705		2.8048	2.6515	2.8445	3.6074	3.4470	3.5995	2.7791
C3	1.5138	2.8048		2.4169	1.1022	1.1112	1.1113	2.5813	3.3605
N4	1.3564	2.6515	2.4169		3.3383	2.6581	2.7926	1.0208	1.0210
H5	2.1571	2.8445	1.1022	3.3383		1.8055	1.7966	3.6442	4.1858
H6	2.1795	3.6074	1.1112	2.6581	1.8055		1.7923	2.5010	3.6440
H7	2.1628	3.4470	1.1113	2.7926	1.7966	1.7923		2.7591	3.7321
H8	2.0870	3.5995	2.5813	1.0208	3.6442	2.5010	2.7591		1.7614
H9	2.0514	2.7791	3.3605	1.0210	4.1858	3.6440	3.7321	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.102	C1	C3	H6	111.332
C1	C3	H7	110.000	C1	N4	H8	122.153
C1	N4	H9	118.603	S2	C1	C3	123.408
S2	C1	N4	121.978	C3	C1	N4	114.608
H5	C3	H6	109.317	H5	C3	H7	108.514
H6	C3	H7	107.497	H8	N4	H9	119.235

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.118
2	S	-0.257
3	C	0.001
4	N	0.003
5	H	0.064
6	H	0.047
7	H	0.064
8	H	0.090
9	H	0.105

	x	y	z	Total
	4.223	1.569	0.072	4.506
CHELPG
AIM
ESP

	x	y	z
x	10.017	0.621	-0.015
y	0.621	6.954	0.011
z	-0.015	0.011	3.959

<r²>	109.607
(<r²>)^1/2	10.469

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)