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	hartrees
Energy at 0K	-531.825570
Energy at 298.15K
HF Energy	-531.825570
Nuclear repulsion energy	154.283033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3632	3594	29.91
2	A	3493	3457	31.80
3	A	3112	3080	2.11
4	A	3041	3009	10.85
5	A	2972	2942	16.29
6	A	1582	1565	157.71
7	A	1443	1428	17.72
8	A	1425	1410	15.27
9	A	1368	1354	130.48
10	A	1341	1327	31.02
11	A	1291	1277	56.59
12	A	1000	990	2.12
13	A	979	969	9.48
14	A	962	952	11.81
15	A	729	721	5.45
16	A	622	615	7.37
17	A	491	486	5.56
18	A	415	411	1.63
19	A	363	359	2.92
20	A	302	299	148.19
21	A	45	44	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.061	-0.012
S2	-1.369	-0.121	0.001
C3	1.245	-1.107	-0.001
N4	0.872	1.277	-0.002
H5	0.773	-1.985	-0.457
H6	2.187	-0.878	-0.530
H7	1.497	-1.363	1.042
H8	1.881	1.389	-0.000
H9	0.286	2.105	0.032

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6616	1.5130	1.3518	2.1506	2.1851	2.1484	2.0778	2.0448
S2	1.6616		2.7935	2.6415	2.8764	3.6736	3.2929	3.5832	2.7737
C3	1.5130	2.7935		2.4130	1.0963	1.1038	1.1037	2.5750	3.3523
N4	1.3518	2.6415	2.4130		3.2956	2.5792	2.9078	1.0147	1.0152
H5	2.1506	2.8764	1.0963	3.2956		1.7967	1.7768	3.5802	4.1483
H6	2.1851	3.6736	1.1038	2.5792	1.7967		1.7838	2.3479	3.5819
H7	2.1484	3.2929	1.1037	2.9078	1.7768	1.7838		2.9679	3.8107
H8	2.0778	3.5832	2.5750	1.0147	3.5802	2.3479	2.9679		1.7491
H9	2.0448	2.7737	3.3523	1.0152	4.1483	3.5819	3.8107	1.7491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.984	C1	C3	H6	112.293
C1	C3	H7	109.378	C1	N4	H8	122.150
C1	N4	H9	118.817	S2	C1	C3	123.207
S2	C1	N4	122.130	C3	C1	N4	114.646
H5	C3	H6	109.504	H5	C3	H7	107.734
H6	C3	H7	107.820	H8	N4	H9	119.009

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: PBEPBE/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	0.360
2	S	-0.425
3	C	-0.490
4	N	-0.464
5	H	0.178
6	H	0.131
7	H	0.168
8	H	0.264
9	H	0.278

	x	y	z	Total
	4.399	1.516	0.106	4.654
CHELPG
AIM
ESP

	x	y	z
x	10.057	0.639	-0.014
y	0.639	7.277	-0.011
z	-0.014	-0.011	4.603

<r²>	108.944
(<r²>)^1/2	10.438

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

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

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)