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	hartrees
Energy at 0K	-532.102978
Energy at 298.15K
HF Energy	-532.102978
Nuclear repulsion energy	153.604472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3597	3577	25.13
2	A	3464	3445	25.32
3	A	3098	3081	2.81
4	A	3002	2985	13.42
5	A	2951	2935	19.72
6	A	1589	1581	126.46
7	A	1450	1442	7.28
8	A	1443	1435	9.87
9	A	1360	1353	53.24
10	A	1346	1338	141.32
11	A	1278	1271	48.39
12	A	1006	1001	0.95
13	A	992	986	14.34
14	A	953	948	12.33
15	A	705	702	5.87
16	A	608	605	6.31
17	A	495	492	3.57
18	A	415	412	1.59
19	A	365	363	2.53
20	A	284	283	145.89
21	A	30	30	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	0.059	-0.007
S2	-1.378	-0.126	0.000
C3	1.260	-1.106	-0.001
N4	0.871	1.283	-0.002
H5	0.733	-2.046	-0.192
H6	2.049	-0.970	-0.761
H7	1.758	-1.177	0.982
H8	1.879	1.398	-0.000
H9	0.286	2.113	0.019

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6689	1.5227	1.3583	2.1610	2.1806	2.1654	2.0850	2.0540
S2	1.6689		2.8145	2.6532	2.8597	3.6103	3.4500	3.5960	2.7898
C3	1.5227	2.8145		2.4209	1.0943	1.1038	1.1039	2.5796	3.3637
N4	1.3583	2.6532	2.4209		3.3369	2.6536	2.7943	1.0154	1.0154
H5	2.1610	2.8597	1.0943	3.3369		1.7923	1.7844	3.6345	4.1881
H6	2.1806	3.6103	1.1038	2.6536	1.7923		1.7794	2.4930	3.6361
H7	2.1654	3.4500	1.1039	2.7943	1.7844	1.7794		2.7589	3.7311
H8	2.0850	3.5960	2.5796	1.0154	3.6345	2.4930	2.7589		1.7464
H9	2.0540	2.7898	3.3637	1.0154	4.1881	3.6361	3.7311	1.7464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.263	C1	C3	H6	111.246
C1	C3	H7	110.038	C1	N4	H8	122.229
C1	N4	H9	119.139	S2	C1	C3	123.668
S2	C1	N4	122.101	C3	C1	N4	114.226
H5	C3	H6	109.255	H5	C3	H7	108.539
H6	C3	H7	107.417	H8	N4	H9	118.622

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: BLYP/6-31G(2df,p)

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	0.388
2	S	-0.439
3	C	-0.425
4	N	-0.422
5	H	0.152
6	H	0.115
7	H	0.131
8	H	0.242
9	H	0.258

	x	y	z	Total
	4.343	1.533	0.058	4.606
CHELPG
AIM
ESP

	x	y	z
x	10.172	0.652	-0.007
y	0.652	7.251	-0.005
z	-0.007	-0.005	4.597

<r²>	109.989
(<r²>)^1/2	10.488

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)