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	hartrees
Energy at 0K	-532.213258
Energy at 298.15K
HF Energy	-532.213258
Nuclear repulsion energy	154.247888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3584	37.42
2	A	3555	3450	42.32
3	A	3175	3081	1.79
4	A	3081	2990	9.23
5	A	3023	2933	19.38
6	A	1635	1587	163.33
7	A	1458	1415	8.08
8	A	1455	1412	18.27
9	A	1389	1348	100.79
10	A	1367	1326	154.91
11	A	1319	1280	46.91
12	A	1018	988	0.30
13	A	1013	983	24.45
14	A	987	957	10.50
15	A	730	708	8.10
16	A	614	596	8.02
17	A	510	495	6.27
18	A	424	411	1.25
19	A	377	365	2.01
20	A	348	338	154.22
21	A	30	29	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.058	-0.000
S2	-1.373	-0.120	0.000
C3	1.246	-1.107	-0.000
N4	0.875	1.273	0.000
H5	0.695	-2.050	-0.000
H6	1.895	-1.068	-0.889
H7	1.894	-1.068	0.890
H8	1.880	1.380	-0.000
H9	0.299	2.103	0.000

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6664	1.5110	1.3516	2.1480	2.1568	2.1568	2.0726	2.0452
S2	1.6664		2.7989	2.6448	2.8293	3.5166	3.5162	3.5822	2.7810
C3	1.5110	2.7989		2.4095	1.0920	1.1013	1.1013	2.5669	3.3473
N4	1.3516	2.6448	2.4095		3.3286	2.7038	2.7041	1.0106	1.0105
H5	2.1480	2.8293	1.0920	3.3286		1.7872	1.7871	3.6292	4.1723
H6	2.1568	3.5166	1.1013	2.7038	1.7872		1.7786	2.6041	3.6595
H7	2.1568	3.5162	1.1013	2.7041	1.7871	1.7786		2.6048	3.6598
H8	2.0726	3.5822	2.5669	1.0106	3.6292	2.6041	2.6048		1.7393
H9	2.0452	2.7810	3.3473	1.0105	4.1723	3.6595	3.6598	1.7393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.179	C1	C3	H6	110.320
C1	C3	H7	110.315	C1	N4	H8	121.993
C1	N4	H9	119.250	S2	C1	C3	123.419
S2	C1	N4	122.061	C3	C1	N4	114.520
H5	C3	H6	109.139	H5	C3	H7	109.135
H6	C3	H7	107.702	H8	N4	H9	118.758

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYPultrafine/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	0.167
2	S	-0.258
3	C	0.808
4	N	0.058
5	H	-0.229
6	H	-0.167
7	H	-0.167
8	H	-0.138
9	H	-0.075

	x	y	z	Total
	4.356	1.357	0.000	4.562
CHELPG
AIM
ESP

	x	y	z
x	11.600	0.568	0.000
y	0.568	9.030	0.000
z	0.000	0.000	6.457

<r²>	109.754
(<r²>)^1/2	10.476

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)