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	hartrees
Energy at 0K	-532.227738
Energy at 298.15K
HF Energy	-532.227738
Nuclear repulsion energy	155.676276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3739	3582	41.81
2	A	3605	3454	48.12
3	A	3192	3058	1.25
4	A	3108	2978	7.19
5	A	3048	2920	15.48
6	A	1643	1575	176.98
7	A	1487	1425	10.61
8	A	1480	1418	19.96
9	A	1414	1354	132.73
10	A	1390	1332	135.86
11	A	1339	1283	42.82
12	A	1036	993	1.92
13	A	1022	979	21.96
14	A	999	957	10.74
15	A	749	717	7.79
16	A	624	598	5.52
17	A	519	498	3.62
18	A	425	408	1.22
19	A	376	361	2.31
20	A	350	335	159.23
21	A	58	55	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	0.060	-0.007
S2	-1.359	-0.117	0.000
C3	1.230	-1.100	-0.001
N4	0.870	1.262	-0.001
H5	0.694	-2.025	-0.178
H6	2.005	-0.977	-0.761
H7	1.724	-1.163	0.972
H8	1.869	1.362	-0.001
H9	0.298	2.087	0.019

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6479	1.4998	1.3398	2.1326	2.1491	2.1307	2.0542	2.0277
S2	1.6479		2.7697	2.6209	2.8088	3.5541	3.3977	3.5499	2.7571
C3	1.4998	2.7697		2.3900	1.0836	1.0921	1.0924	2.5433	3.3211
N4	1.3398	2.6209	2.3900		3.2970	2.6227	2.7496	1.0036	1.0040
H5	2.1326	2.8088	1.0836	3.2970		1.7765	1.7678	3.5890	4.1361
H6	2.1491	3.5541	1.0921	2.6227	1.7765		1.7650	2.4625	3.5929
H7	2.1307	3.3977	1.0924	2.7496	1.7678	1.7650		2.7098	3.6754
H8	2.0542	3.5499	2.5433	1.0036	3.5890	2.4625	2.7098		1.7304
H9	2.0277	2.7571	3.3211	1.0040	4.1361	3.5929	3.6754	1.7304

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.239	C1	C3	H6	111.047
C1	C3	H7	109.558	C1	N4	H8	121.818
C1	N4	H9	119.103	S2	C1	C3	123.188
S2	C1	N4	122.288	C3	C1	N4	114.519
H5	C3	H6	109.471	H5	C3	H7	108.664
H6	C3	H7	107.795	H8	N4	H9	119.071

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	0.304
2	S	-0.451
3	C	-0.480
4	N	-0.169
5	H	0.280
6	H	0.215
7	H	0.219
8	H	0.045
9	H	0.036

	x	y	z	Total
	4.361	1.356	0.047	4.568
CHELPG
AIM
ESP

	x	y	z
x	11.228	0.529	0.008
y	0.529	8.917	-0.015
z	0.008	-0.015	6.421

<r²>	107.747
(<r²>)^1/2	10.380

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)