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	hartrees
Energy at 0K	-526.061246
Energy at 298.15K
HF Energy	-526.061246
Nuclear repulsion energy	153.071905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3888	3417	1.52
2	A	3671	3227	13.24
3	A	3541	3112	0.10
4	A	3497	3074	0.46
5	A	3340	2936	0.57
6	A	1773	1558	37.09
7	A	1684	1480	1.38
8	A	1682	1478	4.46
9	A	1560	1371	4.02
10	A	1533	1347	128.16
11	A	1383	1215	60.12
12	A	1121	985	4.06
13	A	1109	975	4.24
14	A	1081	950	1.37
15	A	790	694	1.09
16	A	558	490	130.03
17	A	487	428	26.74
18	A	447	392	124.93
19	A	400	351	49.84
20	A	376	330	8.51
21	A	107	94	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.237	0.042	0.003
S2	-1.374	-0.120	0.006
C3	1.260	-1.115	0.001
N4	0.896	1.299	-0.086
H5	0.741	-2.080	0.019
H6	1.892	-1.071	-0.899
H7	1.921	-1.056	0.879
H8	1.854	1.353	0.321
H9	0.311	2.121	0.171

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6192	1.5444	1.4214	2.1814	2.1887	2.1932	2.1052	2.0871
S2	1.6192		2.8154	2.6787	2.8832	3.5191	3.5349	3.5621	2.8095
C3	1.5444	2.8154		2.4421	1.0961	1.1000	1.1006	2.5579	3.3766
N4	1.4214	2.6787	2.4421		3.3838	2.6960	2.7435	1.0419	1.0415
H5	2.1814	2.8832	1.0961	3.3838		1.7845	1.7829	3.6211	4.2260
H6	2.1887	3.5191	1.1000	2.6960	1.7845		1.7782	2.7139	3.7194
H7	2.1932	3.5349	1.1006	2.7435	1.7829	1.7782		2.4736	3.6319
H8	2.1052	3.5621	2.5579	1.0419	3.6211	2.7139	2.4736		1.7301
H9	2.0871	2.8095	3.3766	1.0415	4.2260	3.7194	3.6319	1.7301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.246	C1	C3	H6	110.590
C1	C3	H7	110.914	C1	N4	H8	116.596
C1	N4	H9	114.992	S2	C1	C3	125.710
S2	C1	N4	123.386	C3	C1	N4	110.790
H5	C3	H6	108.692	H5	C3	H7	108.510
H6	C3	H7	107.810	H8	N4	H9	112.284

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: mPW1PW91/STO-3G

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	-0.033
2	S	-0.007
3	C	-0.245
4	N	-0.368
5	H	0.092
6	H	0.089
7	H	0.079
8	H	0.194
9	H	0.199

	x	y	z	Total
	2.201	0.975	0.983	2.600
CHELPG
AIM
ESP

	x	y	z
x	5.601	0.664	0.051
y	0.664	3.177	0.033
z	0.051	0.033	1.515

<r²>	108.464
(<r²>)^1/2	10.415

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)