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	hartrees
Energy at 0K	-531.988948
Energy at 298.15K
HF Energy	-531.753169
Nuclear repulsion energy	155.267791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3725	3725	43.15
2	A	3590	3590	53.94
3	A	3187	3187	1.52
4	A	3103	3103	8.17
5	A	3045	3045	16.78
6	A	1649	1649	153.65
7	A	1503	1503	8.62
8	A	1496	1496	9.53
9	A	1413	1413	40.38
10	A	1387	1387	261.54
11	A	1333	1333	29.35
12	A	1042	1042	0.93
13	A	1027	1027	27.12
14	A	999	999	11.25
15	A	739	739	5.85
16	A	615	615	4.63
17	A	517	517	4.96
18	A	428	428	0.87
19	A	380	380	1.74
20	A	333	333	161.47
21	A	40	40	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.276	0.058	-0.005
S2	-1.363	-0.118	0.000
C3	1.236	-1.103	-0.000
N4	0.873	1.266	0.000
H5	0.700	-2.036	-0.123
H6	1.969	-1.000	-0.802
H7	1.778	-1.130	0.947
H8	1.874	1.362	-0.006
H9	0.305	2.096	0.011

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6484	1.5069	1.3471	2.1393	2.1501	2.1384	2.0618	2.0378
S2	1.6484		2.7798	2.6292	2.8192	3.5393	3.4330	3.5585	2.7715
C3	1.5069	2.7798		2.3966	1.0827	1.0913	1.0914	2.5459	3.3317
N4	1.3471	2.6292	2.3966		3.3081	2.6420	2.7300	1.0052	1.0057
H5	2.1393	2.8192	1.0827	3.3081		1.7736	1.7684	3.5961	4.1522
H6	2.1501	3.5393	1.0913	2.6420	1.7736		1.7642	2.4942	3.6077
H7	2.1384	3.4330	1.0914	2.7300	1.7684	1.7642		2.6691	3.6671
H8	2.0618	3.5585	2.5459	1.0052	3.5961	2.4942	2.6691		1.7318
H9	2.0378	2.7715	3.3317	1.0057	4.1522	3.6077	3.6671	1.7318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.333	C1	C3	H6	110.675
C1	C3	H7	109.730	C1	N4	H8	121.778
C1	N4	H9	119.317	S2	C1	C3	123.463
S2	C1	N4	122.426	C3	C1	N4	114.109
H5	C3	H6	109.335	H5	C3	H7	108.860
H6	C3	H7	107.852	H8	N4	H9	118.905

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	0.420
2	S	-0.421
3	C	-0.181
4	N	-0.705
5	H	0.166
6	H	0.165
7	H	0.170
8	H	0.190
9	H	0.195

	x	y	z	Total
	4.227	1.337	0.019	4.433
CHELPG
AIM
ESP

	x	y	z
x	11.240	0.641	0.009
y	0.641	8.672	-0.012
z	0.009	-0.012	6.245

<r²>	108.554
(<r²>)^1/2	10.419

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)