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	hartrees
Energy at 0K	-531.899399
Energy at 298.15K
HF Energy	-531.899399
Nuclear repulsion energy	154.421308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3605	3565	29.71
2	A	3473	3434	25.27
3	A	3100	3065	1.42
4	A	3013	2979	7.78
5	A	2957	2924	18.69
6	A	1577	1559	152.95
7	A	1433	1417	9.74
8	A	1426	1410	13.88
9	A	1354	1339	129.46
10	A	1333	1319	86.35
11	A	1284	1269	49.59
12	A	995	984	2.43
13	A	983	972	16.08
14	A	956	946	8.91
15	A	721	713	5.81
16	A	601	594	4.09
17	A	494	489	6.36
18	A	410	405	1.31
19	A	363	359	1.82
20	A	307	304	145.04
21	A	30	29	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.058	-0.007
S2	-1.369	-0.119	0.000
C3	1.241	-1.107	-0.001
N4	0.876	1.273	-0.001
H5	0.702	-2.040	-0.183
H6	2.025	-0.984	-0.764
H7	1.739	-1.177	0.979
H8	1.884	1.379	-0.002
H9	0.294	2.104	0.019

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6614	1.5085	1.3524	2.1461	2.1663	2.1488	2.0760	2.0462
S2	1.6614		2.7913	2.6414	2.8310	3.5851	3.4263	3.5814	2.7759
C3	1.5085	2.7913		2.4083	1.0924	1.1013	1.1015	2.5678	3.3477
N4	1.3524	2.6414	2.4083		3.3224	2.6449	2.7767	1.0140	1.0141
H5	2.1461	2.8310	1.0924	3.3224		1.7897	1.7807	3.6215	4.1683
H6	2.1663	3.5851	1.1013	2.6449	1.7897		1.7776	2.4860	3.6248
H7	2.1488	3.4263	1.1015	2.7767	1.7807	1.7776		2.7415	3.7112
H8	2.0760	3.5814	2.5678	1.0140	3.6215	2.4860	2.7415		1.7477
H9	2.0462	2.7759	3.3477	1.0141	4.1683	3.6248	3.7112	1.7477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.183	C1	C3	H6	111.255
C1	C3	H7	109.852	C1	N4	H8	121.972
C1	N4	H9	118.994	S2	C1	C3	123.351
S2	C1	N4	122.091	C3	C1	N4	114.553
H5	C3	H6	109.346	H5	C3	H7	108.521
H6	C3	H7	107.607	H8	N4	H9	119.027

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: PBEPBEultrafine/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	0.193
2	S	-0.345
3	C	-0.494
4	N	-0.130
5	H	0.271
6	H	0.200
7	H	0.205
8	H	0.048
9	H	0.051

	x	y	z	Total
	4.220	1.354	0.046	4.432
CHELPG
AIM
ESP

	x	y	z
x	11.901	0.542	0.011
y	0.542	9.635	-0.016
z	0.011	-0.016	6.705

<r²>	109.398
(<r²>)^1/2	10.459

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)