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	hartrees
Energy at 0K	-532.168793
Energy at 298.15K
HF Energy	-532.168793
Nuclear repulsion energy	155.154555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3748	3585	43.17
2	A	3615	3458	63.88
3	A	3193	3054	2.18
4	A	3112	2977	11.48
5	A	3046	2914	15.77
6	A	1656	1583	192.16
7	A	1497	1432	13.58
8	A	1493	1428	21.91
9	A	1424	1362	152.22
10	A	1405	1344	148.39
11	A	1344	1286	47.77
12	A	1043	998	0.87
13	A	1029	984	22.17
14	A	1005	961	16.29
15	A	747	715	10.23
16	A	625	598	15.86
17	A	517	494	7.60
18	A	439	420	0.78
19	A	385	368	1.52
20	A	352	336	192.91
21	A	111	106	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	0.061	-0.008
S2	-1.365	-0.117	0.000
C3	1.238	-1.102	-0.000
N4	0.875	1.263	-0.001
H5	0.707	-2.032	-0.185
H6	2.014	-0.970	-0.760
H7	1.725	-1.164	0.978
H8	1.876	1.358	0.000
H9	0.305	2.093	0.019

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6533	1.5076	1.3427	2.1439	2.1546	2.1367	2.0584	2.0330
S2	1.6533		2.7832	2.6314	2.8283	3.5677	3.4065	3.5616	2.7709
C3	1.5076	2.7832		2.3936	1.0863	1.0946	1.0947	2.5421	3.3289
N4	1.3427	2.6314	2.3936		3.3053	2.6200	2.7522	1.0060	1.0065
H5	2.1439	2.8283	1.0863	3.3053		1.7794	1.7728	3.5912	4.1502
H6	2.1546	3.5677	1.0946	2.6200	1.7794		1.7723	2.4534	3.5933
H7	2.1367	3.4065	1.0947	2.7522	1.7728	1.7723		2.7091	3.6805
H8	2.0584	3.5616	2.5421	1.0060	3.5912	2.4534	2.7091		1.7344
H9	2.0330	2.7709	3.3289	1.0065	4.1502	3.5933	3.6805	1.7344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.430	C1	C3	H6	110.785
C1	C3	H7	109.359	C1	N4	H8	121.775
C1	N4	H9	119.167	S2	C1	C3	123.338
S2	C1	N4	122.546	C3	C1	N4	114.108
H5	C3	H6	109.359	H5	C3	H7	108.748
H6	C3	H7	108.102	H8	N4	H9	119.050

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: wB97X-D/6-311G**

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	-0.064
2	S	-0.201
3	C	-0.317
4	N	-0.398
5	H	0.175
6	H	0.135
7	H	0.152
8	H	0.244
9	H	0.274

	x	y	z	Total
	4.684	1.483	0.063	4.914
CHELPG
AIM
ESP

	x	y	z
x	10.288	0.716	-0.014
y	0.716	6.660	0.004
z	-0.014	0.004	4.039

<r²>	108.407
(<r²>)^1/2	10.412

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)