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	hartrees
Energy at 0K	-530.655772
Energy at 298.15K
HF Energy	-530.655772
Nuclear repulsion energy	155.386731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3941	3594	60.64	47.69	0.72	0.83
2	A	3800	3466	86.07	123.70	0.09	0.17
3	A	3324	3032	3.12	30.18	0.65	0.79
4	A	3230	2946	13.03	67.92	0.75	0.86
5	A	3168	2889	20.89	181.57	0.05	0.09
6	A	1785	1628	194.89	4.37	0.42	0.59
7	A	1586	1446	7.78	4.31	0.75	0.86
8	A	1575	1437	18.21	5.57	0.69	0.82
9	A	1521	1387	45.15	6.64	0.61	0.76
10	A	1470	1341	342.50	5.19	0.32	0.48
11	A	1431	1306	63.20	4.70	0.16	0.27
12	A	1115	1017	0.09	0.58	0.75	0.86
13	A	1099	1002	28.50	1.37	0.25	0.40
14	A	1064	971	52.01	2.23	0.65	0.79
15	A	766	698	25.58	24.46	0.02	0.05
16	A	669	610	11.75	0.06	0.75	0.86
17	A	564	514	0.36	1.26	0.75	0.86
18	A	457	416	1.73	1.67	0.53	0.69
19	A	415	378	181.96	0.09	0.75	0.86
20	A	400	365	4.20	1.02	0.49	0.66
21	A	33	30	0.00	0.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.065	-0.000
S2	-1.365	-0.121	0.000
C3	1.242	-1.101	-0.000
N4	0.867	1.263	-0.000
H5	0.697	-2.036	-0.001
H6	1.881	-1.050	-0.883
H7	1.879	-1.052	0.885
H8	1.857	1.363	-0.000
H9	0.301	2.083	0.000

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6594	1.5085	1.3328	2.1403	2.1384	2.1382	2.0397	2.0182
S2	1.6594		2.7848	2.6260	2.8137	3.4899	3.4886	3.5473	2.7624
C3	1.5085	2.7848		2.3939	1.0818	1.0913	1.0913	2.5398	3.3198
N4	1.3328	2.6260	2.3939		3.3033	2.6760	2.6770	0.9954	0.9957
H5	2.1403	2.8137	1.0818	3.3033		1.7749	1.7749	3.5913	4.1373
H6	2.1384	3.4899	1.0913	2.6760	1.7749		1.7677	2.5700	3.6183
H7	2.1382	3.4886	1.0913	2.6770	1.7749	1.7677		2.5718	3.6188
H8	2.0397	3.5473	2.5398	0.9954	3.5913	2.5700	2.5718		1.7144
H9	2.0182	2.7624	3.3198	0.9957	4.1373	3.6183	3.6188	1.7144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.353	C1	C3	H6	109.626
C1	C3	H7	109.612	C1	N4	H8	121.674
C1	N4	H9	119.464	S2	C1	C3	122.990
S2	C1	N4	122.335	C3	C1	N4	114.676
H5	C3	H6	109.528	H5	C3	H7	109.520
H6	C3	H7	108.167	H8	N4	H9	118.862

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: HF/daug-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	-0.448
2	S	-0.345
3	C	0.973
4	N	-0.017
5	H	-0.238
6	H	0.105
7	H	0.106
8	H	-0.057
9	H	-0.080

	x	y	z	Total
	4.964	1.368	0.000	5.149
CHELPG
AIM
ESP

	x	y	z
x	10.652	0.506	0.000
y	0.506	8.247	-0.000
z	0.000	-0.000	6.364

<r²>	108.560
(<r²>)^1/2	10.419

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: HF/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)