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	hartrees
Energy at 0K	-626.216020
Energy at 298.15K	-626.223306
Nuclear repulsion energy	283.026870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3075	3.30
2	A	3158	3047	0.61
3	A	3137	3027	6.97
4	A	3118	3008	12.32
5	A	3104	2995	8.15
6	A	3055	2948	3.10
7	A	1762	1700	123.91
8	A	1539	1485	3.97
9	A	1502	1449	10.20
10	A	1492	1440	14.89
11	A	1349	1301	6.80
12	A	1315	1269	12.87
13	A	1256	1212	3.78
14	A	1230	1186	13.34
15	A	1207	1165	1.61
16	A	1121	1081	10.36
17	A	1091	1052	62.93
18	A	1000	965	18.49
19	A	984	950	0.74
20	A	874	843	8.55
21	A	820	791	3.29
22	A	745	719	1.33
23	A	717	692	6.94
24	A	630	608	2.09
25	A	571	551	2.52
26	A	463	447	5.13
27	A	447	432	1.68
28	A	417	403	5.74
29	A	174	168	2.10
30	A	47	46	11.45

Atom	x (Å)	y (Å)	z (Å)
C1	1.194	-0.108	0.030
C2	0.544	1.252	0.318
H3	1.191	2.048	-0.060
H4	0.458	1.349	1.409
C5	-0.850	1.267	-0.306
H6	-0.816	1.412	-1.387
H7	-1.523	1.988	0.155
C8	0.154	-1.248	0.014
S9	-1.579	-0.480	0.050
H10	0.281	-1.873	0.902
O11	2.391	-0.295	-0.159
H12	0.288	-1.859	-0.880

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5340	2.1576	2.1369	2.4858	2.8903	3.4332	1.5428	2.7973	2.1696	1.2263	2.1713
C2	1.5340		1.0927	1.0990	1.5277	2.1864	2.2004	2.5481	2.7531	3.1894	2.4555	3.3435
H3	2.1576	1.0927		1.7840	2.1986	2.4875	2.7227	3.4556	3.7513	4.1379	2.6344	4.0929
H4	2.1369	1.0990	1.7840		2.1591	3.0730	2.4305	2.9637	3.0569	3.2663	2.9827	3.9450
C5	2.4858	1.5277	2.1986	2.1591		1.0905	1.0886	2.7269	1.9263	3.5490	3.6005	3.3761
H6	2.8903	2.1864	2.4875	3.0730	1.0905		1.7909	3.1591	2.4955	4.1509	3.8345	3.4899
H7	3.4332	2.2004	2.7227	2.4305	1.0886	1.7909		3.6472	2.4707	4.3259	4.5417	4.3762
C8	1.5428	2.5481	3.4556	2.9637	2.7269	3.1591	3.6472		1.8958	1.0927	2.4371	1.0914
S9	2.7973	2.7531	3.7513	3.0569	1.9263	2.4955	2.4707	1.8958		2.4746	3.9793	2.5005
H10	2.1696	3.1894	4.1379	3.2663	3.5490	4.1509	4.3259	1.0927	2.4746		2.8397	1.7816
O11	1.2263	2.4555	2.6344	2.9827	3.6005	3.8345	4.5417	2.4371	3.9793	2.8397		2.7178
H12	2.1713	3.3435	4.0929	3.9450	3.3761	3.4899	4.3762	1.0914	2.5005	1.7816	2.7178

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.300	C1	C2	H4	107.340
C1	C2	C5	108.561	C1	C8	S9	108.446
C1	C8	H10	109.638	C1	C8	H12	109.843
C2	C1	C8	111.824	C2	C1	O11	125.269
C2	C5	H6	112.165	C2	C5	H7	113.434
C2	C5	S9	105.116	H3	C2	H4	108.969
H3	C2	C5	113.029	H4	C2	C5	109.484
C5	S9	C8	91.028	H6	C5	H7	110.540
H6	C5	S9	108.428	H7	C5	S9	106.749
C8	C1	O11	122.905	S9	C8	H10	108.803
S9	C8	H12	110.766	H10	C8	H12	109.323

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	0.468	0.649
2	C	-0.473	-0.297
3	H	0.239	0.120
4	H	0.247	0.106
5	C	-0.603	-0.143
6	H	0.239	0.108
7	H	0.243	0.153
8	C	-0.713	-0.281
9	S	0.248	-0.237
10	H	0.265	0.143
11	O	-0.426	-0.467
12	H	0.264	0.147

	x	y	z	Total
	-0.430	1.318	0.225	1.405
CHELPG
AIM
ESP	-0.476	1.365	0.203	1.460

	x	y	z
x	9.428	-0.080	-0.274
y	-0.080	8.627	-0.141
z	-0.274	-0.141	5.518

<r²>	192.037
(<r²>)^1/2	13.858

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

using model chemistry: B3LYP/3-21G

States and conformations

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