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	hartrees
Energy at 0K	-531.817676
Energy at 298.15K
HF Energy	-531.817676
Nuclear repulsion energy	153.908196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3634	3584	29.22
2	A	3492	3444	30.15
3	A	3110	3067	3.00
4	A	3060	3018	13.28
5	A	2984	2943	18.67
6	A	1593	1571	170.39
7	A	1463	1443	13.42
8	A	1433	1413	11.86
9	A	1371	1352	133.15
10	A	1359	1341	34.39
11	A	1294	1276	63.25
12	A	1005	992	1.51
13	A	983	970	5.88
14	A	963	950	16.41
15	A	731	721	5.90
16	A	624	615	14.55
17	A	487	480	9.99
18	A	423	417	1.76
19	A	363	358	2.73
20	A	306	302	180.55
21	A	47	46	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.287	0.062	-0.012
S2	-1.372	-0.118	0.000
C3	1.243	-1.112	-0.001
N4	0.881	1.279	-0.000
H5	0.853	-1.914	-0.641
H6	2.260	-0.843	-0.334
H7	1.311	-1.516	1.023
H8	1.891	1.389	-0.005
H9	0.294	2.110	0.025

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6692	1.5144	1.3539	2.1495	2.1948	2.1469	2.0817	2.0477
S2	1.6692		2.7983	2.6508	2.9307	3.7194	3.1935	3.5946	2.7817
C3	1.5144	2.7983		2.4187	1.0978	1.1036	1.1027	2.5839	3.3588
N4	1.3539	2.6508	2.4187		3.2567	2.5534	3.0072	1.0166	1.0171
H5	2.1495	2.9307	1.0978	3.2567		1.7946	1.7716	3.5201	4.1163
H6	2.1948	3.7194	1.1036	2.5534	1.7946		1.7880	2.2865	3.5659
H7	2.1469	3.1935	1.1027	3.0072	1.7716	1.7880		3.1359	3.8951
H8	2.0817	3.5946	2.5839	1.0166	3.5201	2.2865	3.1359		1.7524
H9	2.0477	2.7817	3.3588	1.0171	4.1163	3.5659	3.8951	1.7524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.718	C1	C3	H6	112.992
C1	C3	H7	109.224	C1	N4	H8	122.205
C1	N4	H9	118.771	S2	C1	C3	122.955
S2	C1	N4	122.178	C3	C1	N4	114.849
H5	C3	H6	109.222	H5	C3	H7	107.241
H6	C3	H7	108.271	H8	N4	H9	119.020

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: PBEPBE/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	0.125
2	S	-0.236
3	C	-0.408
4	N	-0.516
5	H	0.175
6	H	0.118
7	H	0.171
8	H	0.277
9	H	0.294

	x	y	z	Total
	4.477	1.517	0.089	4.728
CHELPG
AIM
ESP

	x	y	z
x	9.834	0.770	-0.020
y	0.770	6.763	-0.007
z	-0.020	-0.007	3.921

<r²>	109.377
(<r²>)^1/2	10.458

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)