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	hartrees
Energy at 0K	-532.049664
Energy at 298.15K
HF Energy	-532.049664
Nuclear repulsion energy	153.375104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3773	3773	37.48
2	A	3635	3635	63.01
3	A	3209	3209	2.51
4	A	3146	3146	15.71
5	A	3069	3069	15.21
6	A	1716	1716	179.12
7	A	1549	1549	14.73
8	A	1530	1530	15.04
9	A	1466	1466	28.25
10	A	1459	1459	223.71
11	A	1381	1381	84.17
12	A	1092	1092	6.49
13	A	1065	1065	6.30
14	A	1014	1014	30.23
15	A	749	749	248.41
16	A	729	729	15.44
17	A	569	569	69.49
18	A	510	510	26.57
19	A	446	446	2.23
20	A	383	383	2.40
21	A	107	107	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.306	0.063	-0.013
S2	-1.388	-0.109	0.000
C3	1.239	-1.120	-0.001
N4	0.901	1.270	0.001
H5	0.771	-1.968	-0.499
H6	2.195	-0.898	-0.487
H7	1.439	-1.411	1.037
H8	1.903	1.373	-0.008
H9	0.331	2.101	0.023

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.7024	1.5065	1.3459	2.1395	2.1720	2.1352	2.0661	2.0388
S2	1.7024		2.8146	2.6718	2.8928	3.7011	3.2805	3.6092	2.7996
C3	1.5065	2.8146		2.4137	1.0892	1.0958	1.0961	2.5803	3.3467
N4	1.3459	2.6718	2.4137		3.2790	2.5716	2.9242	1.0076	1.0080
H5	2.1395	2.8928	1.0892	3.2790		1.7814	1.7650	3.5621	4.1262
H6	2.1720	3.7011	1.0958	2.5716	1.7814		1.7774	2.3396	3.5678
H7	2.1352	3.2805	1.0961	2.9242	1.7650	1.7774		3.0099	3.8200
H8	2.0661	3.6092	2.5803	1.0076	3.5621	2.3396	3.0099		1.7326
H9	2.0388	2.7996	3.3467	1.0080	4.1262	3.5678	3.8200	1.7326

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.985	C1	C3	H6	112.189
C1	C3	H7	109.232	C1	N4	H8	122.122
C1	N4	H9	119.332	S2	C1	C3	122.478
S2	C1	N4	122.011	C3	C1	N4	115.487
H5	C3	H6	109.228	H5	C3	H7	107.735
H6	C3	H7	108.357	H8	N4	H9	118.546

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: wB97X-D/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	-0.001
2	S	-0.102
3	C	-0.517
4	N	-0.705
5	H	0.220
6	H	0.165
7	H	0.210
8	H	0.356
9	H	0.374

	x	y	z	Total
	5.114	1.515	0.097	5.334
CHELPG
AIM
ESP

	x	y	z
x	9.543	0.856	-0.020
y	0.856	5.919	-0.018
z	-0.020	-0.018	3.490

<r²>	110.313
(<r²>)^1/2	10.503

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: wB97X-D/6-31G

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)