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	hartrees
Energy at 0K	-531.925804
Energy at 298.15K
HF Energy	-531.925804
Nuclear repulsion energy	154.933646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3732	3732	40.48
2	A	3589	3589	46.19
3	A	3202	3202	1.50
4	A	3113	3113	7.01
5	A	3042	3042	17.23
6	A	1638	1638	190.02
7	A	1458	1458	43.21
8	A	1457	1457	8.88
9	A	1411	1411	122.25
10	A	1372	1372	117.40
11	A	1329	1329	32.11
12	A	1019	1019	23.30
13	A	1016	1016	0.23
14	A	994	994	4.67
15	A	748	748	8.02
16	A	622	622	6.75
17	A	515	515	5.34
18	A	424	424	1.21
19	A	378	378	2.23
20	A	361	361	154.06
21	A	28	28	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.058	-0.000
S2	-1.366	-0.118	0.000
C3	1.237	-1.104	0.000
N4	0.873	1.267	0.000
H5	0.683	-2.044	-0.000
H6	1.885	-1.065	-0.888
H7	1.885	-1.065	0.888
H8	1.876	1.371	-0.000
H9	0.295	2.094	0.000

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6586	1.5029	1.3452	2.1392	2.1481	2.1481	2.0643	2.0365
S2	1.6586		2.7831	2.6322	2.8115	3.5004	3.5002	3.5675	2.7660
C3	1.5029	2.7831		2.3991	1.0910	1.1002	1.1002	2.5565	3.3343
N4	1.3452	2.6322	2.3991		3.3165	2.6934	2.6935	1.0090	1.0090
H5	2.1392	2.8115	1.0910	3.3165		1.7865	1.7865	3.6176	4.1562
H6	2.1481	3.5004	1.1002	2.6934	1.7865		1.7766	2.5933	3.6470
H7	2.1481	3.5002	1.1002	2.6935	1.7865	1.7766		2.5936	3.6471
H8	2.0643	3.5675	2.5565	1.0090	3.6176	2.5933	2.5936		1.7390
H9	2.0365	2.7660	3.3343	1.0090	4.1562	3.6470	3.6471	1.7390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.101	C1	C3	H6	110.262
C1	C3	H7	110.261	C1	N4	H8	121.881
C1	N4	H9	119.091	S2	C1	C3	123.283
S2	C1	N4	122.048	C3	C1	N4	114.669
H5	C3	H6	109.240	H5	C3	H7	109.239
H6	C3	H7	107.691	H8	N4	H9	119.028

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: HSEh1PBE/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	-0.013
2	S	-0.593
3	C	1.003
4	N	-0.134
5	H	-0.338
6	H	0.051
7	H	0.051
8	H	0.007
9	H	-0.035

	x	y	z	Total
	4.405	1.368	0.000	4.613
CHELPG
AIM
ESP

	x	y	z
x	11.440	0.548	0.002
y	0.548	9.108	-0.001
z	0.002	-0.001	6.578

<r²>	108.690
(<r²>)^1/2	10.425

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)