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	hartrees
Energy at 0K	-531.869581
Energy at 298.15K
HF Energy	-531.869581
Nuclear repulsion energy	155.112304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3759	3591	48.06
2	A	3617	3455	57.56
3	A	3197	3054	2.12
4	A	3142	3001	12.21
5	A	3065	2928	16.36
6	A	1653	1579	202.27
7	A	1499	1432	21.87
8	A	1474	1408	21.27
9	A	1413	1350	149.68
10	A	1404	1341	114.28
11	A	1343	1283	57.86
12	A	1040	993	1.97
13	A	1018	972	6.61
14	A	999	955	27.85
15	A	758	724	8.46
16	A	628	600	10.36
17	A	507	484	12.50
18	A	439	419	1.06
19	A	379	362	7.98
20	A	370	353	184.31
21	A	64	61	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.062	-0.013
S2	-1.362	-0.114	0.000
C3	1.230	-1.108	-0.001
N4	0.878	1.268	-0.001
H5	0.802	-1.937	-0.563
H6	2.213	-0.857	-0.413
H7	1.364	-1.443	1.033
H8	1.880	1.370	-0.005
H9	0.304	2.096	0.031

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6545	1.5046	1.3441	2.1374	2.1745	2.1284	2.0640	2.0349
S2	1.6545		2.7753	2.6313	2.8848	3.6746	3.2038	3.5654	2.7677
C3	1.5046	2.7753		2.4012	1.0898	1.0955	1.0956	2.5615	3.3354
N4	1.3441	2.6313	2.4012		3.2546	2.5429	2.9422	1.0078	1.0087
H5	2.1374	2.8848	1.0898	3.2546		1.7840	1.7633	3.5230	4.1075
H6	2.1745	3.6746	1.0955	2.5429	1.7840		1.7766	2.2880	3.5448
H7	2.1284	3.2038	1.0956	2.9422	1.7633	1.7766		3.0428	3.8289
H8	2.0640	3.5654	2.5615	1.0078	3.5230	2.2880	3.0428		1.7364
H9	2.0349	2.7677	3.3354	1.0087	4.1075	3.5448	3.8289	1.7364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.914	C1	C3	H6	112.551
C1	C3	H7	108.863	C1	N4	H8	122.059
C1	N4	H9	119.051	S2	C1	C3	122.851
S2	C1	N4	122.345	C3	C1	N4	114.782
H5	C3	H6	109.437	H5	C3	H7	107.584
H6	C3	H7	108.354	H8	N4	H9	118.879

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: PBE1PBE/6-31+G**

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	0.017
2	S	-0.247
3	C	-0.574
4	N	-0.441
5	H	0.215
6	H	0.160
7	H	0.213
8	H	0.323
9	H	0.334

	x	y	z	Total
	4.558	1.383	0.089	4.764
CHELPG
AIM
ESP

	x	y	z
x	10.604	0.746	0.023
y	0.746	7.785	-0.045
z	0.023	-0.045	5.329

<r²>	108.460
(<r²>)^1/2	10.414

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)