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	hartrees
Energy at 0K	-532.214829
Energy at 298.15K
HF Energy	-532.214829
Nuclear repulsion energy	155.920601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3740	3580	40.17
2	A	3604	3449	48.79
3	A	3199	3061	1.91
4	A	3113	2980	9.71
5	A	3052	2921	15.92
6	A	1638	1568	185.94
7	A	1486	1422	11.17
8	A	1481	1417	20.21
9	A	1417	1356	144.65
10	A	1390	1331	102.44
11	A	1339	1281	38.33
12	A	1033	989	2.09
13	A	1019	976	20.80
14	A	996	953	7.75
15	A	750	718	7.23
16	A	627	600	7.35
17	A	515	493	3.36
18	A	418	400	1.15
19	A	371	355	2.77
20	A	337	322	157.84
21	A	52	49	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	0.059	-0.007
S2	-1.357	-0.116	0.000
C3	1.228	-1.099	-0.001
N4	0.870	1.259	-0.001
H5	0.691	-2.022	-0.175
H6	1.998	-0.976	-0.762
H7	1.724	-1.161	0.968
H8	1.868	1.358	-0.001
H9	0.299	2.083	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6445	1.4980	1.3381	2.1287	2.1452	2.1283	2.0526	2.0241
S2	1.6445		2.7653	2.6177	2.8032	3.5467	3.3942	3.5457	2.7528
C3	1.4980	2.7653		2.3856	1.0816	1.0903	1.0905	2.5392	3.3155
N4	1.3381	2.6177	2.3856		3.2910	2.6171	2.7432	1.0025	1.0030
H5	2.1287	2.8032	1.0816	3.2910		1.7740	1.7656	3.5832	4.1286
H6	2.1452	3.5467	1.0903	2.6171	1.7740		1.7615	2.4584	3.5858
H7	2.1283	3.3942	1.0905	2.7432	1.7656	1.7615		2.7023	3.6685
H8	2.0526	3.5457	2.5392	1.0025	3.5832	2.4584	2.7023		1.7290
H9	2.0241	2.7528	3.3155	1.0030	4.1286	3.5858	3.6685	1.7290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.169	C1	C3	H6	110.973
C1	C3	H7	109.603	C1	N4	H8	121.893
C1	N4	H9	118.982	S2	C1	C3	123.206
S2	C1	N4	122.381	C3	C1	N4	114.408
H5	C3	H6	109.533	H5	C3	H7	108.749
H6	C3	H7	107.753	H8	N4	H9	119.117

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B1B95/cc-pVTZ

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	0.094
2	S	-0.323
3	C	-0.327
4	N	-0.190
5	H	0.146
6	H	0.116
7	H	0.136
8	H	0.170
9	H	0.178

	x	y	z	Total
	4.323	1.438	0.053	4.556
CHELPG
AIM
ESP

	x	y	z
x	10.378	0.574	-0.006
y	0.574	7.490	0.001
z	-0.006	0.001	4.920

<r²>	107.237
(<r²>)^1/2	10.356

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)