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	hartrees
Energy at 0K	-531.916735
Energy at 298.15K
HF Energy	-531.713728
Nuclear repulsion energy	154.205161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3718	3718	40.96
2	A	3574	3574	51.82
3	A	3198	3198	1.75
4	A	3112	3112	8.78
5	A	3046	3046	18.46
6	A	1644	1644	159.71
7	A	1472	1472	8.02
8	A	1469	1469	17.03
9	A	1398	1398	88.24
10	A	1376	1376	188.26
11	A	1329	1329	32.40
12	A	1025	1025	0.95
13	A	1021	1021	28.19
14	A	996	996	5.71
15	A	734	734	6.32
16	A	612	612	6.10
17	A	509	509	7.28
18	A	423	423	0.97
19	A	377	377	1.87
20	A	318	318	157.77
21	A	14	14	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	0.057	-0.001
S2	-1.374	-0.118	0.000
C3	1.245	-1.109	-0.000
N4	0.880	1.272	-0.000
H5	0.693	-2.051	-0.024
H6	1.910	-1.055	-0.875
H7	1.872	-1.081	0.904
H8	1.885	1.372	-0.001
H9	0.305	2.104	0.002

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6656	1.5116	1.3543	2.1474	2.1561	2.1538	2.0727	2.0469
S2	1.6656		2.8001	2.6477	2.8301	3.5254	3.5043	3.5829	2.7845
C3	1.5116	2.8001		2.4093	1.0919	1.1007	1.1007	2.5620	3.3472
N4	1.3543	2.6477	2.4093		3.3286	2.6915	2.7090	1.0102	1.0103
H5	2.1474	2.8301	1.0919	3.3286		1.7882	1.7872	3.6243	4.1726
H6	2.1561	3.5254	1.1007	2.6915	1.7882		1.7800	2.5794	3.6498
H7	2.1538	3.5043	1.1007	2.7090	1.7872	1.7800		2.6139	3.6614
H8	2.0727	3.5829	2.5620	1.0102	3.6243	2.5794	2.6139		1.7409
H9	2.0469	2.7845	3.3472	1.0103	4.1726	3.6498	3.6614	1.7409

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.088	C1	C3	H6	110.254
C1	C3	H7	110.074	C1	N4	H8	121.797
C1	N4	H9	119.204	S2	C1	C3	123.522
S2	C1	N4	122.166	C3	C1	N4	114.311
H5	C3	H6	109.285	H5	C3	H7	109.190
H6	C3	H7	107.908	H8	N4	H9	118.999

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B2PLYP/aug-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	0.097
2	S	-0.175
3	C	0.632
4	N	-0.037
5	H	-0.154
6	H	-0.106
7	H	-0.098
8	H	-0.107
9	H	-0.052

	x	y	z	Total
	4.300	1.342	0.005	4.505
CHELPG
AIM
ESP

	x	y	z
x	11.583	0.643	0.001
y	0.643	8.923	-0.003
z	0.001	-0.003	6.418

<r²>	109.902
(<r²>)^1/2	10.483

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)