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	hartrees
Energy at 0K	-629.063131
Energy at 298.15K	-629.070387
Nuclear repulsion energy	287.051317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3039	5.41
2	A	3055	3027	0.94
3	A	3042	3014	9.43
4	A	2993	2966	27.40
5	A	2978	2951	16.49
6	A	2973	2946	4.02
7	A	1765	1749	209.64
8	A	1440	1427	3.35
9	A	1389	1376	3.27
10	A	1387	1374	17.06
11	A	1251	1239	10.25
12	A	1248	1237	17.09
13	A	1181	1171	1.75
14	A	1176	1165	30.18
15	A	1121	1110	2.37
16	A	1092	1082	60.55
17	A	1058	1048	6.24
18	A	978	969	12.35
19	A	941	932	0.46
20	A	842	835	11.33
21	A	800	793	2.38
22	A	757	750	0.40
23	A	701	695	6.58
24	A	649	643	0.89
25	A	540	535	4.54
26	A	473	468	4.09
27	A	430	426	3.54
28	A	415	411	3.91
29	A	187	185	2.51
30	A	67	67	10.96

Atom	x (Å)	y (Å)	z (Å)
C1	-1.182	-0.085	-0.012
C2	-0.515	1.279	-0.205
H3	-1.122	2.057	0.281
H4	-0.523	1.477	-1.292
C5	0.921	1.198	0.302
H6	0.973	1.332	1.393
H7	1.595	1.921	-0.174
C8	-0.144	-1.210	0.159
S9	1.514	-0.499	-0.146
H10	-0.357	-2.020	-0.551
O11	-2.379	-0.283	0.004
H12	-0.236	-1.615	1.180

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5310	2.1628	2.1245	2.4836	2.9377	3.4295	1.5401	2.7310	2.1720	1.2126	2.1590
C2	1.5310		1.0998	1.1047	1.5252	2.1849	2.2052	2.5426	2.6983	3.3216	2.4411	3.2214
H3	2.1628	1.0998		1.7802	2.2164	2.4807	2.7577	3.4120	3.6960	4.2312	2.6707	3.8835
H4	2.1245	1.1047	1.7802		2.1692	3.0778	2.4354	3.0770	3.0607	3.5794	2.8679	3.9700
C5	2.4836	1.5252	2.2164	2.1692		1.1007	1.0971	2.6363	1.8520	3.5663	3.6288	3.1657
H6	2.9377	2.1849	2.4807	3.0778	1.1007		1.7861	3.0383	2.4519	4.0974	3.9714	3.1924
H7	3.4295	2.2052	2.7577	2.4354	1.0971	1.7861		3.5964	2.4212	4.4143	4.5471	4.2058
C8	1.5401	2.5426	3.4120	3.0770	2.6363	3.0383	3.5964		1.8293	1.0985	2.4237	1.1030
S9	2.7310	2.6983	3.6960	3.0607	1.8520	2.4519	2.4212	1.8293		2.4454	3.9011	2.4627
H10	2.1720	3.3216	4.2312	3.5794	3.5663	4.0974	4.4143	1.0985	2.4454		2.7226	1.7823
O11	1.2126	2.4411	2.6707	2.8679	3.6288	3.9714	4.5471	2.4237	3.9011	2.7226		2.7838
H12	2.1590	3.2214	3.8835	3.9700	3.1657	3.1924	4.2058	1.1030	2.4627	1.7823	2.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.497	C1	C2	H4	106.296
C1	C2	C5	108.709	C1	C8	S9	107.982
C1	C8	H10	109.670	C1	C8	H12	108.402
C2	C1	C8	111.765	C2	C1	O11	125.282
C2	C5	H6	111.605	C2	C5	H7	113.472
C2	C5	S9	105.657	H3	C2	H4	107.705
H3	C2	C5	114.224	H4	C2	C5	110.113
C5	S9	C8	91.467	H6	C5	H7	108.716
H6	C5	S9	109.641	H7	C5	S9	107.598
C8	C1	O11	122.952	S9	C8	H10	110.796
S9	C8	H12	111.844	H10	C8	H12	108.107

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

using model chemistry: PBEPBE/6-311G**

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	0.190
2	C	-0.268
3	H	0.161
4	H	0.179
5	C	-0.420
6	H	0.178
7	H	0.178
8	C	-0.408
9	S	0.080
10	H	0.190
11	O	-0.248
12	H	0.188

	x	y	z	Total
	0.868	1.300	0.390	1.611
CHELPG
AIM
ESP

	x	y	z
x	10.866	-0.033	-0.267
y	-0.033	10.031	0.061
z	-0.267	0.061	6.700

<r²>	187.604
(<r²>)^1/2	13.697

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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