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	hartrees
Energy at 0K	-531.968918
Energy at 298.15K
HF Energy	-531.968918
Nuclear repulsion energy	155.752361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3735	3735	40.44
2	A	3599	3599	47.46
3	A	3190	3190	1.50
4	A	3102	3102	8.44
5	A	3042	3042	15.81
6	A	1638	1638	181.08
7	A	1481	1481	11.06
8	A	1477	1477	22.44
9	A	1416	1416	143.89
10	A	1387	1387	102.90
11	A	1338	1338	38.63
12	A	1033	1033	1.92
13	A	1022	1022	20.60
14	A	998	998	8.30
15	A	750	750	7.46
16	A	626	626	7.14
17	A	518	518	3.99
18	A	426	426	1.20
19	A	378	378	2.61
20	A	327	327	157.81
21	A	54	54	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	0.060	-0.005
S2	-1.358	-0.117	0.000
C3	1.229	-1.100	-0.000
N4	0.870	1.261	0.001
H5	0.688	-2.030	-0.136
H6	1.975	-0.995	-0.793
H7	1.762	-1.137	0.954
H8	1.870	1.360	-0.007
H9	0.297	2.086	0.011

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6447	1.5001	1.3399	2.1339	2.1479	2.1345	2.0555	2.0271
S2	1.6447		2.7674	2.6195	2.8045	3.5364	3.4183	3.5490	2.7553
C3	1.5001	2.7674		2.3886	1.0846	1.0936	1.0937	2.5420	3.3203
N4	1.3399	2.6195	2.3886		3.2996	2.6347	2.7308	1.0044	1.0048
H5	2.1339	2.8045	1.0846	3.2996		1.7778	1.7716	3.5925	4.1381
H6	2.1479	3.5364	1.0936	2.6347	1.7778		1.7658	2.4848	3.5996
H7	2.1345	3.4183	1.0937	2.7308	1.7716	1.7658		2.6777	3.6646
H8	2.0555	3.5490	2.5420	1.0044	3.5925	2.4848	2.6777		1.7327
H9	2.0271	2.7553	3.3203	1.0048	4.1381	3.5996	3.6646	1.7327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.259	C1	C3	H6	110.841
C1	C3	H7	109.767	C1	N4	H8	121.867
C1	N4	H9	118.972	S2	C1	C3	123.213
S2	C1	N4	122.394	C3	C1	N4	114.389
H5	C3	H6	109.412	H5	C3	H7	108.835
H6	C3	H7	107.667	H8	N4	H9	119.162

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: HSEh1PBE/cc-pV(T+d)Z

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	0.076
2	S	-0.320
3	C	-0.258
4	N	-0.158
5	H	0.129
6	H	0.099
7	H	0.115
8	H	0.153
9	H	0.164

	x	y	z	Total
	4.337	1.445	0.026	4.571
CHELPG
AIM
ESP

	x	y	z
x	10.437	0.569	-0.005
y	0.569	7.541	0.001
z	-0.005	0.001	4.942

<r²>	107.483
(<r²>)^1/2	10.367

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: HSEh1PBE/cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)