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	hartrees
Energy at 0K	-530.654836
Energy at 298.15K
HF Energy	-530.654836
Nuclear repulsion energy	155.389304

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	3941	3589	60.67	47.45	0.71	0.83
2	A	3801	3461	86.01	121.30	0.10	0.17
3	A	3327	3029	3.11	31.11	0.65	0.79
4	A	3235	2946	14.01	66.04	0.75	0.86
5	A	3172	2889	20.25	179.13	0.05	0.09
6	A	1784	1624	197.96	3.89	0.45	0.62
7	A	1585	1443	8.71	4.36	0.75	0.86
8	A	1573	1432	19.30	5.16	0.72	0.84
9	A	1520	1384	43.75	5.88	0.56	0.72
10	A	1471	1339	335.53	3.80	0.40	0.57
11	A	1433	1305	65.60	3.57	0.20	0.33
12	A	1115	1016	1.58	0.98	0.74	0.85
13	A	1098	1000	23.82	1.57	0.24	0.39
14	A	1063	968	56.16	2.09	0.74	0.85
15	A	767	699	25.45	22.87	0.03	0.06
16	A	670	610	12.15	0.06	0.65	0.79
17	A	561	511	0.79	1.43	0.73	0.85
18	A	457	416	1.94	1.73	0.52	0.69
19	A	403	367	180.41	0.09	0.68	0.81
20	A	400	364	7.90	1.06	0.59	0.74
21	A	18	17	0.10	0.35	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	0.065	-0.007
S2	-1.364	-0.120	0.000
C3	1.241	-1.102	-0.001
N4	0.867	1.264	-0.001
H5	0.706	-2.027	-0.175
H6	2.009	-0.969	-0.764
H7	1.732	-1.150	0.973
H8	1.858	1.363	-0.001
H9	0.301	2.082	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6598	1.5082	1.3325	2.1402	2.1482	2.1286	2.0393	2.0176
S2	1.6598		2.7838	2.6260	2.8198	3.5615	3.4048	3.5473	2.7616
C3	1.5082	2.7838		2.3945	1.0824	1.0914	1.0918	2.5410	3.3199
N4	1.3325	2.6260	2.3945		3.2986	2.6209	2.7428	0.9954	0.9959
H5	2.1402	2.8198	1.0824	3.2986		1.7787	1.7715	3.5843	4.1335
H6	2.1482	3.5615	1.0914	2.6209	1.7787		1.7691	2.4584	3.5834
H7	2.1286	3.4048	1.0918	2.7428	1.7715	1.7691		2.6988	3.6618
H8	2.0393	3.5473	2.5410	0.9954	3.5843	2.4584	2.6988		1.7149
H9	2.0176	2.7616	3.3199	0.9959	4.1335	3.5834	3.6618	1.7149

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.326	C1	C3	H6	110.420
C1	C3	H7	108.853	C1	N4	H8	121.665
C1	N4	H9	119.421	S2	C1	C3	122.906
S2	C1	N4	122.328	C3	C1	N4	114.760
H5	C3	H6	109.812	H5	C3	H7	109.130
H6	C3	H7	108.254	H8	N4	H9	118.907

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: HF/aug-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	0.003
2	S	-0.089
3	C	0.388
4	N	-0.268
5	H	-0.009
6	H	-0.011
7	H	0.057
8	H	-0.057
9	H	-0.013

	x	y	z	Total
	4.980	1.373	0.042	5.166
CHELPG
AIM
ESP

	x	y	z
x	10.597	0.516	0.001
y	0.516	8.037	-0.015
z	0.001	-0.015	6.174

<r²>	108.544
(<r²>)^1/2	10.418

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)