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	hartrees
Energy at 0K	-33.426865
Energy at 298.15K
HF Energy	-33.426865
Nuclear repulsion energy	62.895127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3974	3582	53.19	60.00	0.73	0.84
2	A	3822	3446	86.84	113.08	0.16	0.28
3	A	3341	3012	14.28	60.49	0.75	0.86
4	A	3325	2997	41.74	67.62	0.66	0.79
5	A	3234	2915	41.31	170.93	0.02	0.03
6	A	1825	1645	187.76	7.02	0.61	0.76
7	A	1633	1472	5.45	16.64	0.65	0.79
8	A	1605	1446	13.26	17.14	0.75	0.86
9	A	1567	1413	28.21	6.76	0.73	0.85
10	A	1501	1353	302.03	6.38	0.15	0.26
11	A	1465	1321	117.92	1.30	0.22	0.36
12	A	1172	1056	5.16	1.04	0.75	0.86
13	A	1141	1029	11.75	6.27	0.74	0.85
14	A	1038	936	61.90	6.54	0.10	0.18
15	A	809	729	343.85	0.03	0.74	0.85
16	A	727	656	27.81	9.99	0.21	0.34
17	A	623	562	65.90	1.42	0.75	0.86
18	A	533	481	20.86	10.46	0.75	0.86
19	A	456	411	2.83	2.97	0.66	0.80
20	A	379	341	2.30	7.22	0.74	0.85
21	A	64	58	2.15	0.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.314	0.069	0.000
S2	-1.398	-0.112	-0.000
C3	1.253	-1.130	0.000
N4	0.904	1.282	0.000
H5	1.055	-1.739	-0.878
H6	2.301	-0.834	0.003
H7	1.051	-1.742	0.874
H8	1.897	1.392	-0.001
H9	0.333	2.103	-0.001

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.7213	1.5231	1.3494	2.1418	2.1827	2.1419	2.0627	2.0339
S2	1.7213		2.8398	2.6910	3.0716	3.7691	3.0691	3.6213	2.8106
C3	1.5231	2.8398		2.4380	1.0863	1.0896	1.0862	2.6030	3.3614
N4	1.3494	2.6910	2.4380		3.1498	2.5361	3.1521	0.9987	0.9993
H5	2.1418	3.0716	1.0863	3.1498		1.7744	1.7523	3.3582	4.0059
H6	2.1827	3.7691	1.0896	2.5361	1.7744		1.7744	2.2621	3.5351
H7	2.1419	3.0691	1.0862	3.1521	1.7523	1.7744		3.3622	4.0081
H8	2.0627	3.6213	2.6030	0.9987	3.3582	2.2621	3.3622		1.7176
H9	2.0339	2.8106	3.3614	0.9993	4.0059	3.5351	4.0081	1.7176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.185	C1	C3	H6	112.265
C1	C3	H7	109.200	C1	N4	H8	122.204
C1	N4	H9	119.244	S2	C1	C3	122.042
S2	C1	N4	121.940	C3	C1	N4	116.018
H5	C3	H6	109.273	H5	C3	H7	107.523
H6	C3	H7	109.279	H8	N4	H9	118.552

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: HF/CEP-31G

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	-0.207
2	S	-0.257
3	C	-0.193
4	N	-0.502
5	H	0.159
6	H	0.095
7	H	0.159
8	H	0.359
9	H	0.388

	x	y	z	Total
	5.648	1.403	-0.004	5.819
CHELPG
AIM
ESP

	x	y	z
x	9.299	0.938	0.000
y	0.938	5.391	0.001
z	0.000	0.001	3.041

<r²>	81.181
(<r²>)^1/2	9.010

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)