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	hartrees
Energy at 0K	-239.637201
Energy at 298.15K	-239.645078
Nuclear repulsion energy	205.306477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3368	3031	20.07
2	A	3318	2986	20.47
3	A	3303	2973	42.18
4	A	3287	2958	26.49
5	A	3244	2919	34.70
6	A	3230	2906	20.17
7	A	1873	1685	476.91
8	A	1652	1486	2.84
9	A	1641	1476	7.90
10	A	1618	1456	15.66
11	A	1508	1357	1.77
12	A	1473	1326	1.05
13	A	1450	1305	14.63
14	A	1372	1235	1.79
15	A	1318	1186	3.34
16	A	1242	1118	8.53
17	A	1175	1057	56.10
18	A	1150	1035	1.71
19	A	1124	1011	51.73
20	A	982	884	25.25
21	A	957	861	2.90
22	A	922	829	13.03
23	A	712	641	7.63
24	A	655	590	27.62
25	A	636	572	28.77
26	A	522	470	1.65
27	A	506	455	3.24
28	A	434	391	4.14
29	A	236	212	2.41
30	A	122	110	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.123	-1.123	0.197
H2	0.560	-1.955	-0.335
H3	0.131	-1.367	1.254
C4	-1.297	-0.779	-0.276
H5	-2.027	-1.463	0.134
H6	-1.350	-0.846	-1.355
C7	-1.605	0.665	0.162
H8	-1.878	0.722	1.203
H9	-2.374	1.122	-0.436
C10	1.002	0.103	0.009
O11	2.210	0.105	-0.062
S12	-0.013	1.626	-0.086

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0800	1.0853	1.5349	2.1778	2.1576	2.4866	2.9019	3.4171	1.5208	2.4353	2.7666
H2	1.0800		1.7479	2.1984	2.6754	2.4331	3.4351	3.9344	4.2533	2.1330	2.6531	3.6348
H3	1.0853	1.7479		2.1740	2.4343	3.0457	2.8875	2.8993	3.9156	2.1148	2.8671	3.2823
C4	1.5349	2.1984	2.1740		1.0815	1.0827	1.5405	2.1868	2.1916	2.4789	3.6223	2.7328
H5	2.1778	2.6754	2.4343	1.0815		1.7483	2.1697	2.4379	2.6700	3.4130	4.5222	3.6943
H6	2.1576	2.4331	3.0457	1.0827	1.7483		2.1568	3.0474	2.4020	2.8803	3.9049	3.0840
C7	2.4866	3.4351	2.8875	1.5405	2.1697	2.1568		1.0779	1.0763	2.6717	3.8621	1.8761
H8	2.9019	3.9344	2.8993	2.1868	2.4379	3.0474	1.0779		1.7589	3.1792	4.3233	2.4405
H9	3.4171	4.2533	3.9156	2.1916	2.6700	2.4020	1.0763	1.7589		3.5549	4.7101	2.4397
C10	1.5208	2.1330	2.1148	2.4789	3.4130	2.8803	2.6717	3.1792	3.5549		1.2093	1.8324
O11	2.4353	2.6531	2.8671	3.6223	4.5222	3.9049	3.8621	4.3233	4.7101	1.2093		2.6929
S12	2.7666	3.6348	3.2823	2.7328	3.6943	3.0840	1.8761	2.4405	2.4397	1.8324	2.6929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.508	C1	C4	H6	109.817
C1	C4	C7	107.908	C1	C10	O11	125.876
C1	C10	S12	110.845	H2	C1	H3	107.653
H2	C1	C4	113.288	H2	C1	C10	109.015
H3	C1	C4	110.975	H3	C1	C10	107.299
C4	C1	C10	108.431	C4	C7	H8	112.056
C4	C7	H9	112.547	C4	C7	S12	105.815
H5	C4	H6	107.766	H5	C4	C7	110.461
H6	C4	C7	109.368	C7	S12	C10	92.171
H8	C7	H9	109.469	H8	C7	S12	108.366
H9	C7	S12	108.386	O11	C10	S12	123.278

All results from a given calculation for C₄H₆OS (Dihydro-2-(3H)-thiophenone)

using model chemistry: HF/LANL2DZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.367
2	H	0.239
3	H	0.210
4	C	-0.316
5	H	0.207
6	H	0.195
7	C	-0.593
8	H	0.231
9	H	0.242
10	C	0.067
11	O	-0.319
12	S	0.204

	x	y	z	Total
	-4.733	-2.561	0.506	5.405
CHELPG
AIM
ESP

	x	y	z
x	10.209	-0.302	-0.262
y	-0.302	8.469	-0.277
z	-0.262	-0.277	5.218

<r²>	161.053
(<r²>)^1/2	12.691

All results from a given calculation for C4H6OS (Dihydro-2-(3H)-thiophenone)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₄H₆OS (Dihydro-2-(3H)-thiophenone)