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	hartrees
Energy at 0K	-529.194679
Energy at 298.15K
HF Energy	-529.194679
Nuclear repulsion energy	153.533261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3657	3523	42.79
2	A	3527	3398	60.46
3	A	3213	3095	0.36
4	A	3121	3007	8.17
5	A	3060	2948	9.37
6	A	1692	1630	149.69
7	A	1550	1494	14.84
8	A	1539	1482	13.50
9	A	1450	1396	80.72
10	A	1440	1387	144.85
11	A	1355	1305	69.45
12	A	1079	1040	5.90
13	A	1058	1019	7.07
14	A	995	959	19.74
15	A	714	687	144.78
16	A	711	685	41.33
17	A	563	543	95.91
18	A	510	491	35.65
19	A	428	412	2.11
20	A	375	361	2.32
21	A	29	28	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.305	0.064	-0.007
S2	-1.387	-0.107	0.000
C3	1.234	-1.121	-0.000
N4	0.902	1.263	0.000
H5	0.667	-2.035	-0.170
H6	2.005	-1.018	-0.776
H7	1.735	-1.191	0.974
H8	1.912	1.359	-0.002
H9	0.329	2.100	0.013

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.7009	1.5066	1.3398	2.1366	2.1570	2.1414	2.0644	2.0362
S2	1.7009		2.8111	2.6687	2.8225	3.5971	3.4460	3.6111	2.7961
C3	1.5066	2.8111		2.4076	1.0888	1.0977	1.0983	2.5714	3.3464
N4	1.3398	2.6687	2.4076		3.3112	2.6502	2.7688	1.0146	1.0148
H5	2.1366	2.8225	1.0888	3.3112		1.7860	1.7784	3.6194	4.1532
H6	2.1570	3.5971	1.0977	2.6502	1.7860		1.7790	2.5021	3.6274
H7	2.1414	3.4460	1.0983	2.7688	1.7784	1.7790		2.7362	3.7060
H8	2.0644	3.6111	2.5714	1.0146	3.6194	2.5021	2.7362		1.7488
H9	2.0362	2.7961	3.3464	1.0148	4.1532	3.6274	3.7060	1.7488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.773	C1	C3	H6	110.867
C1	C3	H7	109.593	C1	N4	H8	121.909
C1	N4	H9	119.071	S2	C1	C3	122.309
S2	C1	N4	122.281	C3	C1	N4	115.403
H5	C3	H6	109.538	H5	C3	H7	108.808
H6	C3	H7	108.220	H8	N4	H9	119.018

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: HSEh1PBE/3-21G

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	-0.083
2	S	0.009
3	C	-0.672
4	N	-0.722
5	H	0.274
6	H	0.234
7	H	0.251
8	H	0.345
9	H	0.365

	x	y	z	Total
	5.066	1.653	0.063	5.329
CHELPG
AIM
ESP

	x	y	z
x	9.164	0.731	-0.011
y	0.731	5.494	-0.007
z	-0.011	-0.007	3.128

<r²>	110.028
(<r²>)^1/2	10.489

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)