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	hartrees
Energy at 0K	-532.216450
Energy at 298.15K
HF Energy	-532.216450
Nuclear repulsion energy	156.030861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3741	3581	39.97
2	A	3604	3450	48.55
3	A	3199	3062	1.92
4	A	3113	2980	9.33
5	A	3052	2922	16.14
6	A	1638	1568	184.65
7	A	1486	1422	10.32
8	A	1481	1418	20.53
9	A	1416	1355	147.33
10	A	1390	1330	104.80
11	A	1338	1281	36.75
12	A	1033	988	1.63
13	A	1020	977	21.94
14	A	996	953	7.14
15	A	750	718	7.27
16	A	626	599	7.01
17	A	516	494	3.46
18	A	418	400	1.13
19	A	372	356	2.66
20	A	331	317	157.99
21	A	54	51	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.276	0.059	-0.005
S2	-1.355	-0.116	0.000
C3	1.227	-1.099	-0.000
N4	0.869	1.259	0.001
H5	0.686	-2.026	-0.134
H6	1.969	-0.994	-0.793
H7	1.759	-1.135	0.950
H8	1.867	1.357	-0.007
H9	0.298	2.084	0.011

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6406	1.4985	1.3387	2.1291	2.1435	2.1305	2.0531	2.0247
S2	1.6406		2.7627	2.6153	2.7986	3.5281	3.4119	3.5429	2.7520
C3	1.4985	2.7627		2.3853	1.0816	1.0904	1.0905	2.5381	3.3155
N4	1.3387	2.6153	2.3853		3.2932	2.6298	2.7251	1.0025	1.0029
H5	2.1291	2.7986	1.0816	3.2932		1.7732	1.7670	3.5856	4.1306
H6	2.1435	3.5281	1.0904	2.6298	1.7732		1.7612	2.4810	3.5929
H7	2.1305	3.4119	1.0905	2.7251	1.7670	1.7612		2.6717	3.6575
H8	2.0531	3.5429	2.5381	1.0025	3.5856	2.4810	2.6717		1.7289
H9	2.0247	2.7520	3.3155	1.0029	4.1306	3.5929	3.6575	1.7289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.172	C1	C3	H6	110.800
C1	C3	H7	109.752	C1	N4	H8	121.895
C1	N4	H9	118.990	S2	C1	C3	123.246
S2	C1	N4	122.437	C3	C1	N4	114.313
H5	C3	H6	109.455	H5	C3	H7	108.885
H6	C3	H7	107.721	H8	N4	H9	119.115

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B1B95/cc-pV(T+d)Z

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	0.089
2	S	-0.313
3	C	-0.329
4	N	-0.193
5	H	0.145
6	H	0.118
7	H	0.134
8	H	0.170
9	H	0.178

	x	y	z	Total
	4.281	1.432	0.025	4.514
CHELPG
AIM
ESP

	x	y	z
x	10.378	0.573	-0.005
y	0.573	7.490	0.001
z	-0.005	0.001	4.918

<r²>	107.100
(<r²>)^1/2	10.349

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B1B95/cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)