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	hartrees
Energy at 0K	-531.944754
Energy at 298.15K
HF Energy	-531.944754
Nuclear repulsion energy	155.312087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3737	3589	41.56
2	A	3602	3460	56.11
3	A	3184	3058	2.47
4	A	3116	2993	13.87
5	A	3048	2928	16.19
6	A	1648	1582	193.93
7	A	1491	1432	22.48
8	A	1473	1414	23.90
9	A	1416	1360	156.10
10	A	1394	1339	80.41
11	A	1340	1287	58.79
12	A	1037	996	2.89
13	A	1016	976	7.78
14	A	998	958	25.55
15	A	753	723	9.05
16	A	632	607	14.50
17	A	506	486	10.90
18	A	435	417	0.95
19	A	379	364	2.06
20	A	350	336	185.09
21	A	55	53	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.062	-0.015
S2	-1.362	-0.113	0.001
C3	1.228	-1.106	-0.001
N4	0.879	1.263	-0.001
H5	0.756	-1.973	-0.456
H6	2.165	-0.883	-0.521
H7	1.466	-1.358	1.038
H8	1.880	1.360	-0.005
H9	0.307	2.091	0.031

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6543	1.5028	1.3400	2.1362	2.1658	2.1269	2.0578	2.0291
S2	1.6543		2.7734	2.6293	2.8553	3.6469	3.2587	3.5611	2.7647
C3	1.5028	2.7734		2.3945	1.0874	1.0947	1.0948	2.5510	3.3273
N4	1.3400	2.6293	2.3945		3.2703	2.5553	2.8795	1.0063	1.0070
H5	2.1362	2.8553	1.0874	3.2703		1.7824	1.7651	3.5467	4.1180
H6	2.1658	3.6469	1.0947	2.5553	1.7824		1.7735	2.3193	3.5500
H7	2.1269	3.2587	1.0948	2.8795	1.7651	1.7735		2.9406	3.7751
H8	2.0578	3.5611	2.5510	1.0063	3.5467	2.3193	2.9406		1.7354
H9	2.0291	2.7647	3.3273	1.0070	4.1180	3.5500	3.7751	1.7354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.085	C1	C3	H6	112.031
C1	C3	H7	108.918	C1	N4	H8	121.929
C1	N4	H9	118.985	S2	C1	C3	122.840
S2	C1	N4	122.482	C3	C1	N4	114.651
H5	C3	H6	109.537	H5	C3	H7	107.971
H6	C3	H7	108.192	H8	N4	H9	119.078

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: HSEh1PBE/6-311G**

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	-0.074
2	S	-0.196
3	C	-0.318
4	N	-0.385
5	H	0.177
6	H	0.126
7	H	0.166
8	H	0.236
9	H	0.268

	x	y	z	Total
	4.629	1.471	0.101	4.858
CHELPG
AIM
ESP

	x	y	z
x	10.252	0.688	-0.028
y	0.688	6.850	0.010
z	-0.028	0.010	4.057

<r²>	108.179
(<r²>)^1/2	10.401

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)