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	hartrees
Energy at 0K	-525.666975
Energy at 298.15K
HF Energy	-525.593464
Nuclear repulsion energy	152.053679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3848	3848	0.01
2	A	3636	3636	6.18
3	A	3531	3531	0.26
4	A	3496	3496	1.21
5	A	3336	3336	0.83
6	A	1801	1801	18.27
7	A	1700	1700	0.46
8	A	1697	1697	3.15
9	A	1573	1573	0.45
10	A	1514	1514	95.28
11	A	1370	1370	64.69
12	A	1133	1133	5.91
13	A	1117	1117	3.48
14	A	1086	1086	1.90
15	A	774	774	9.57
16	A	624	624	264.31
17	A	477	477	23.17
18	A	452	452	46.85
19	A	396	396	24.28
20	A	372	372	2.01
21	A	110	110	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.238	0.041	0.005
S2	-1.382	-0.122	0.006
C3	1.269	-1.123	0.000
N4	0.906	1.315	-0.102
H5	0.752	-2.092	0.025
H6	1.895	-1.079	-0.906
H7	1.936	-1.059	0.876
H8	1.830	1.355	0.388
H9	0.303	2.115	0.200

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6281	1.5547	1.4416	2.1938	2.1976	2.2030	2.0992	2.0841
S2	1.6281		2.8332	2.7034	2.9033	3.5333	3.5558	3.5557	2.8074
C3	1.5547	2.8332		2.4661	1.0989	1.1020	1.1026	2.5698	3.3847
N4	1.4416	2.7034	2.4661		3.4119	2.7116	2.7664	1.0468	1.0467
H5	2.1938	2.9033	1.0989	3.4119		1.7888	1.7870	3.6297	4.2343
H6	2.1976	3.5333	1.1020	2.7116	1.7888		1.7818	2.7572	3.7362
H7	2.2030	3.5558	1.1026	2.7664	1.7870	1.7818		2.4655	3.6336
H8	2.0992	3.5557	2.5698	1.0468	3.6297	2.7572	2.4655		1.7161
H9	2.0841	2.8074	3.3847	1.0467	4.2343	3.7362	3.6336	1.7161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.346	C1	C3	H6	110.464
C1	C3	H7	110.852	C1	N4	H8	114.102
C1	N4	H9	112.806	S2	C1	C3	125.774
S2	C1	N4	123.328	C3	C1	N4	110.724
H5	C3	H6	108.727	H5	C3	H7	108.526
H6	C3	H7	107.848	H8	N4	H9	110.116

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B2PLYP/STO-3G

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	-0.027
2	S	0.015
3	C	-0.214
4	N	-0.357
5	H	0.079
6	H	0.078
7	H	0.068
8	H	0.177
9	H	0.181

	x	y	z	Total
	1.790	0.745	1.133	2.245
CHELPG
AIM
ESP

	x	y	z
x	5.638	0.701	0.071
y	0.701	3.219	0.045
z	0.071	0.045	1.571

<r²>	109.818
(<r²>)^1/2	10.479

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)