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	hartrees
Energy at 0K	-622.120791
Energy at 298.15K	-622.128194
Nuclear repulsion energy	287.871294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3489	3081	0.71
2	A	3476	3069	0.16
3	A	3467	3061	0.98
4	A	3375	2980	0.91
5	A	3360	2967	1.61
6	A	3352	2960	3.18
7	A	1890	1669	109.61
8	A	1673	1477	0.22
9	A	1659	1465	1.49
10	A	1638	1447	2.86
11	A	1483	1310	0.40
12	A	1438	1270	3.80
13	A	1424	1257	3.81
14	A	1351	1193	2.03
15	A	1291	1140	1.21
16	A	1204	1063	2.07
17	A	1158	1022	25.13
18	A	1118	987	53.05
19	A	1110	980	4.36
20	A	1015	896	7.55
21	A	935	826	3.10
22	A	908	802	7.73
23	A	817	721	3.07
24	A	691	610	12.54
25	A	604	534	3.95
26	A	513	453	0.10
27	A	483	426	0.34
28	A	426	376	3.45
29	A	215	190	0.63
30	A	122	107	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	-0.093	1.449	0.189
H2	-0.516	2.290	-0.380
H3	-0.082	1.730	1.255
C4	1.321	1.063	-0.284
H5	2.088	1.736	0.126
H6	1.372	1.114	-1.382
C7	1.565	-0.397	0.180
H8	1.873	-0.411	1.238
H9	2.365	-0.873	-0.407
C10	-1.005	0.182	0.022
O11	-2.245	0.202	-0.055
S12	0.008	-1.311	-0.040

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.1000	1.1028	1.5400	2.2007	2.1737	2.4810	2.9027	3.4331	1.5698	2.4997	2.7715
H2	1.1000		1.7817	2.2115	2.7102	2.4395	3.4443	3.9525	4.2784	2.2003	2.7305	3.6548
H3	1.1028	1.7817		2.1875	2.4469	3.0741	2.8977	2.9003	3.9408	2.1836	2.9547	3.3071
C4	1.5400	2.2115	2.1875		1.1003	1.1005	1.5507	2.1894	2.2027	2.5058	3.6759	2.7239
H5	2.2007	2.7102	2.4469	1.1003		1.7815	2.1971	2.4278	2.6779	3.4633	4.6008	3.6938
H6	2.1737	2.4395	3.0741	1.1005	1.7815		2.1819	3.0730	2.4264	2.9138	3.9597	3.0898
C7	2.4810	3.4443	2.8977	1.5507	2.1971	2.1819		1.1024	1.1002	2.6394	3.8642	1.8192
H8	2.9027	3.9525	2.9003	2.1894	2.4278	3.0730	1.1024		1.7779	3.1807	4.3601	2.4340
H9	3.4331	4.2784	3.9408	2.2027	2.6779	2.4264	1.1002	1.7779		3.5571	4.7465	2.4250
C10	1.5698	2.2003	2.1836	2.5058	3.4633	2.9138	2.6394	3.1807	3.5571		1.2427	1.8059
O11	2.4997	2.7305	2.9547	3.6759	4.6008	3.9597	3.8642	4.3601	4.7465	1.2427		2.7139
S12	2.7715	3.6548	3.3071	2.7239	3.6938	3.0898	1.8192	2.4340	2.4250	1.8059	2.7139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.844	C1	C4	H6	109.699
C1	C4	C7	106.782	C1	C10	O11	125.042
C1	C10	S12	110.180	H2	C1	H3	107.963
H2	C1	C4	112.732	H2	C1	C10	109.751
H3	C1	C4	110.637	H3	C1	C10	108.308
C4	C1	C10	107.370	C4	C7	H8	110.072
C4	C7	H9	111.255	C4	C7	S12	107.593
H5	C4	H6	108.100	H5	C4	C7	110.805
H6	C4	C7	109.599	C7	S12	C10	93.452
H8	C7	H9	107.649	H8	C7	S12	110.416
H9	C7	S12	109.872	O11	C10	S12	124.778

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

using model chemistry: B1B95/STO-3G

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	-0.163
2	H	0.091
3	H	0.087
4	C	-0.143
5	H	0.084
6	H	0.081
7	C	-0.223
8	H	0.081
9	H	0.086
10	C	0.052
11	O	-0.194
12	S	0.160

	x	y	z	Total
	2.474	0.818	0.212	2.615
CHELPG
AIM
ESP

	x	y	z
x	6.183	-0.490	0.175
y	-0.490	4.802	0.141
z	0.175	0.141	2.788

<r²>	180.149
(<r²>)^1/2	13.422

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

using model chemistry: B1B95/STO-3G

States and conformations

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