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	hartrees
Energy at 0K	-531.825306
Energy at 298.15K
HF Energy	-531.825306
Nuclear repulsion energy	153.469613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3751	3588	34.55
2	A	3610	3453	52.82
3	A	3206	3067	2.75
4	A	3148	3011	15.27
5	A	3069	2936	16.70
6	A	1705	1631	173.72
7	A	1543	1476	14.73
8	A	1516	1450	16.47
9	A	1455	1392	39.42
10	A	1455	1392	176.30
11	A	1377	1317	89.18
12	A	1085	1038	5.99
13	A	1057	1011	4.21
14	A	1013	969	25.88
15	A	739	707	220.84
16	A	730	698	18.99
17	A	565	540	83.55
18	A	508	486	26.10
19	A	441	422	2.08
20	A	377	361	2.42
21	A	59	57	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.308	0.062	-0.012
S2	-1.387	-0.106	0.000
C3	1.233	-1.121	-0.001
N4	0.904	1.268	0.001
H5	0.807	-1.929	-0.595
H6	2.231	-0.878	-0.384
H7	1.338	-1.491	1.026
H8	1.907	1.370	-0.009
H9	0.333	2.098	0.022

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.7038	1.5014	1.3447	2.1346	2.1720	2.1332	2.0655	2.0365
S2	1.7038		2.8093	2.6715	2.9148	3.7190	3.2245	3.6097	2.7962
C3	1.5014	2.8093		2.4111	1.0900	1.0962	1.0962	2.5808	3.3427
N4	1.3447	2.6715	2.4111		3.2538	2.5520	2.9747	1.0080	1.0083
H5	2.1346	2.9148	1.0900	3.2538		1.7818	1.7613	3.5271	4.1025
H6	2.1720	3.7190	1.0962	2.5520	1.7818		1.7771	2.3023	3.5533
H7	2.1332	3.2245	1.0962	2.9747	1.7613	1.7771		3.0952	3.8602
H8	2.0655	3.6097	2.5808	1.0080	3.5271	2.3023	3.0952		1.7345
H9	2.0365	2.7962	3.3427	1.0083	4.1025	3.5533	3.8602	1.7345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.903	C1	C3	H6	112.541
C1	C3	H7	109.427	C1	N4	H8	122.128
C1	N4	H9	119.190	S2	C1	C3	122.319
S2	C1	N4	121.965	C3	C1	N4	115.695
H5	C3	H6	109.178	H5	C3	H7	107.341
H6	C3	H7	108.304	H8	N4	H9	118.682

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: HSEh1PBE/6-31G

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	-0.018
2	S	-0.082
3	C	-0.533
4	N	-0.703
5	H	0.224
6	H	0.166
7	H	0.218
8	H	0.355
9	H	0.373

	x	y	z	Total
	5.005	1.496	0.091	5.224
CHELPG
AIM
ESP

	x	y	z
x	9.550	0.829	-0.018
y	0.829	6.057	-0.017
z	-0.018	-0.017	3.495

<r²>	110.198
(<r²>)^1/2	10.498

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)