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	hartrees
Energy at 0K	-532.113485
Energy at 298.15K
HF Energy	-532.113485
Nuclear repulsion energy	153.837203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3627	3596	27.62
2	A	3478	3449	20.13
3	A	3131	3104	2.97
4	A	3039	3013	15.61
5	A	2971	2946	25.91
6	A	1577	1564	154.95
7	A	1432	1420	9.90
8	A	1427	1415	16.02
9	A	1368	1356	112.40
10	A	1341	1329	55.21
11	A	1292	1281	42.63
12	A	997	989	3.73
13	A	989	981	12.45
14	A	965	957	7.59
15	A	722	715	4.89
16	A	611	606	6.19
17	A	492	488	6.30
18	A	418	414	1.53
19	A	372	368	2.69
20	A	210	209	145.24
21	A	15i	15i	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.058	-0.007
S2	-1.375	-0.121	0.000
C3	1.250	-1.109	-0.001
N4	0.876	1.278	-0.002
H5	0.710	-2.048	-0.179
H6	2.034	-0.982	-0.772
H7	1.755	-1.172	0.983
H8	1.886	1.388	0.002
H9	0.288	2.107	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6681	1.5156	1.3560	2.1564	2.1759	2.1589	2.0819	2.0491
S2	1.6681		2.8048	2.6503	2.8451	3.6003	3.4451	3.5929	2.7811
C3	1.5156	2.8048		2.4161	1.0981	1.1073	1.1075	2.5759	3.3568
N4	1.3560	2.6503	2.4161		3.3352	2.6545	2.7830	1.0159	1.0162
H5	2.1564	2.8451	1.0981	3.3352		1.8000	1.7919	3.6357	4.1816
H6	2.1759	3.6003	1.1073	2.6545	1.8000		1.7872	2.4976	3.6358
H7	2.1589	3.4451	1.1075	2.7830	1.7919	1.7872		2.7440	3.7195
H8	2.0819	3.5929	2.5759	1.0159	3.6357	2.4976	2.7440		1.7519
H9	2.0491	2.7811	3.3568	1.0162	4.1816	3.6358	3.7195	1.7519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.160	C1	C3	H6	111.152
C1	C3	H7	109.803	C1	N4	H8	122.085
C1	N4	H9	118.796	S2	C1	C3	123.451
S2	C1	N4	122.084	C3	C1	N4	114.459
H5	C3	H6	109.401	H5	C3	H7	108.667
H6	C3	H7	107.588	H8	N4	H9	119.108

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B97D3/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	-0.104
2	S	-0.271
3	C	0.052
4	N	0.007
5	H	0.050
6	H	0.033
7	H	0.049
8	H	0.085
9	H	0.100

	x	y	z	Total
	4.223	1.549	0.069	4.499
CHELPG
AIM
ESP

	x	y	z
x	9.935	0.617	-0.015
y	0.617	6.855	0.010
z	-0.015	0.010	3.936

<r²>	109.416
(<r²>)^1/2	10.460

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B97D3/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)