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	hartrees
Energy at 0K	-530.696704
Energy at 298.15K
HF Energy	-530.696704
Nuclear repulsion energy	156.231806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3942	3573	61.19	49.10	0.71	0.83
2	A	3809	3453	84.77	104.34	0.12	0.22
3	A	3311	3001	3.48	36.26	0.63	0.77
4	A	3219	2918	15.17	69.35	0.75	0.86
5	A	3166	2870	20.46	171.73	0.05	0.09
6	A	1790	1622	186.39	3.58	0.72	0.84
7	A	1608	1457	8.82	5.39	0.75	0.86
8	A	1594	1445	12.87	6.45	0.72	0.84
9	A	1532	1389	22.71	5.09	0.53	0.69
10	A	1475	1337	392.37	0.78	0.68	0.81
11	A	1438	1304	41.41	2.13	0.58	0.73
12	A	1130	1024	0.63	1.80	0.72	0.83
13	A	1106	1002	25.99	1.63	0.25	0.40
14	A	1062	963	62.05	1.85	0.68	0.81
15	A	771	698	23.08	15.54	0.07	0.14
16	A	675	612	13.21	0.48	0.75	0.86
17	A	569	516	0.21	3.08	0.75	0.85
18	A	461	418	1.69	2.25	0.67	0.80
19	A	407	369	183.75	0.31	0.75	0.86
20	A	402	365	6.43	1.67	0.68	0.81
21	A	33	30	0.08	0.46	0.72	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	0.066	-0.007
S2	-1.356	-0.121	0.000
C3	1.235	-1.097	-0.001
N4	0.862	1.259	-0.001
H5	0.709	-2.018	-0.176
H6	2.000	-0.963	-0.758
H7	1.722	-1.146	0.967
H8	1.848	1.355	-0.002
H9	0.301	2.076	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6445	1.5059	1.3280	2.1351	2.1414	2.1224	2.0316	2.0097
S2	1.6445		2.7683	2.6120	2.8096	3.5414	3.3855	3.5275	2.7512
C3	1.5059	2.7683		2.3848	1.0754	1.0844	1.0848	2.5279	3.3069
N4	1.3280	2.6120	2.3848		3.2852	2.6076	2.7315	0.9904	0.9911
H5	2.1351	2.8096	1.0754	3.2852		1.7661	1.7592	3.5653	4.1186
H6	2.1414	3.5414	1.0844	2.6076	1.7661		1.7565	2.4430	3.5660
H7	2.1224	3.3855	1.0848	2.7315	1.7592	1.7565		2.6858	3.6469
H8	2.0316	3.5275	2.5279	0.9904	3.5653	2.4430	2.6858		1.7062
H9	2.0097	2.7512	3.3069	0.9911	4.1186	3.5660	3.6469	1.7062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.504	C1	C3	H6	110.463
C1	C3	H7	108.935	C1	N4	H8	121.713
C1	N4	H9	119.415	S2	C1	C3	122.916
S2	C1	N4	122.621	C3	C1	N4	114.458
H5	C3	H6	109.706	H5	C3	H7	109.046
H6	C3	H7	108.136	H8	N4	H9	118.865

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: HF/Def2TZVPP

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	0.193
2	S	-0.324
3	C	-0.172
4	N	-0.358
5	H	0.105
6	H	0.067
7	H	0.083
8	H	0.192
9	H	0.214

	x	y	z	Total
	4.829	1.383	0.046	5.023
CHELPG
AIM
ESP

	x	y	z
x	9.947	0.561	-0.011
y	0.561	7.063	-0.006
z	-0.011	-0.006	5.216

<r²>	107.391
(<r²>)^1/2	10.363

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)