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	hartrees
Energy at 0K	-532.168287
Energy at 298.15K
HF Energy	-532.168287
Nuclear repulsion energy	154.393376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3538	33.24
2	A	3568	3418	45.36
3	A	3171	3038	3.55
4	A	3112	2981	15.87
5	A	3050	2921	20.38
6	A	1667	1597	164.75
7	A	1523	1459	10.09
8	A	1501	1438	9.46
9	A	1430	1370	19.93
10	A	1410	1350	207.44
11	A	1337	1281	59.90
12	A	1055	1011	1.84
13	A	1030	986	9.40
14	A	990	949	26.96
15	A	739	708	8.43
16	A	639	612	17.95
17	A	504	483	5.76
18	A	437	419	1.73
19	A	374	358	2.82
20	A	318	305	205.92
21	A	46	44	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	0.064	-0.013
S2	-1.370	-0.118	0.001
C3	1.242	-1.109	-0.000
N4	0.878	1.274	-0.001
H5	0.838	-1.925	-0.601
H6	2.238	-0.843	-0.375
H7	1.349	-1.477	1.027
H8	1.882	1.382	-0.005
H9	0.303	2.105	0.028

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6640	1.5139	1.3478	2.1466	2.1841	2.1414	2.0718	2.0423
S2	1.6640		2.7933	2.6431	2.9159	3.6990	3.2076	3.5814	2.7821
C3	1.5139	2.7933		2.4106	1.0908	1.0970	1.0964	2.5723	3.3490
N4	1.3478	2.6431	2.4106		3.2550	2.5443	2.9737	1.0108	1.0113
H5	2.1466	2.9159	1.0908	3.2550		1.7836	1.7642	3.5192	4.1142
H6	2.1841	3.6990	1.0970	2.5443	1.7836		1.7771	2.2840	3.5500
H7	2.1414	3.2076	1.0964	2.9737	1.7642	1.7771		3.0857	3.8631
H8	2.0718	3.5814	2.5723	1.0108	3.5192	2.2840	3.0857		1.7378
H9	2.0423	2.7821	3.3490	1.0113	4.1142	3.5500	3.8631	1.7378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.936	C1	C3	H6	112.576
C1	C3	H7	109.197	C1	N4	H8	122.257
C1	N4	H9	119.239	S2	C1	C3	122.965
S2	C1	N4	122.359	C3	C1	N4	114.655
H5	C3	H6	109.224	H5	C3	H7	107.533
H6	C3	H7	108.233	H8	N4	H9	118.497

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYPultrafine/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	0.196
2	S	-0.263
3	C	-0.500
4	N	-0.677
5	H	0.202
6	H	0.146
7	H	0.194
8	H	0.342
9	H	0.361

	x	y	z	Total
	4.566	1.516	0.092	4.811
CHELPG
AIM
ESP

	x	y	z
x	9.538	0.788	-0.021
y	0.788	6.420	-0.009
z	-0.021	-0.009	3.820

<r²>	108.968
(<r²>)^1/2	10.439

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)