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	hartrees
Energy at 0K	-555.206035
Energy at 298.15K	-555.215786
HF Energy	-555.206035
Nuclear repulsion energy	236.125423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3007	1.25
2	A	3097	2976	23.55
3	A	3069	2950	0.28
4	A	3051	2932	20.55
5	A	1504	1445	0.12
6	A	1477	1420	5.51
7	A	1362	1309	0.20
8	A	1306	1255	0.94
9	A	1243	1195	1.86
10	A	1161	1116	1.49
11	A	1060	1019	0.07
12	A	1046	1005	0.00
13	A	908	872	1.90
14	A	836	804	2.70
15	A	707	680	2.70
16	A	480	461	0.12
17	A	290	278	0.01
18	B	3130	3008	29.10
19	B	3105	2984	37.25
20	B	3069	2950	48.76
21	B	3052	2933	25.05
22	B	1488	1431	2.26
23	B	1481	1423	6.30
24	B	1340	1288	0.65
25	B	1287	1237	14.18
26	B	1221	1174	4.29
27	B	1075	1033	0.56
28	B	986	947	2.92
29	B	904	869	1.42
30	B	895	860	1.74
31	B	699	672	0.86
32	B	521	501	1.27
33	B	118	113	2.01

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.301
C2	0.000	1.338	0.053
C3	0.000	-1.338	0.053
C4	0.346	0.678	-1.272
C5	-0.346	-0.678	-1.272
H6	-0.989	1.797	0.021
H7	0.724	2.097	0.347
H8	0.989	-1.797	0.021
H9	-0.724	-2.097	0.347
H10	0.037	1.299	-2.116
H11	1.428	0.538	-1.342
H12	-0.037	-1.299	-2.116
H13	-1.428	-0.538	-1.342

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
S1		1.8293	1.8293	2.6828	2.6828	2.4175	2.4145	2.4175	2.4145	3.6552	3.0512	3.6552	3.0512
C2	1.8293		2.6757	1.5204	2.4368	1.0909	1.0890	3.2872	3.5222	2.1694	2.1506	3.4146	2.7389
C3	1.8293	2.6757		2.4368	1.5204	3.2872	3.5222	1.0909	1.0890	3.4146	2.7389	2.1694	2.1506
C4	2.6828	1.5204	2.4368		1.5218	2.1696	2.1855	2.8651	3.3855	1.0924	1.0934	2.1833	2.1515
C5	2.6828	2.4368	1.5204	1.5218		2.8651	3.3855	2.1696	2.1855	2.1833	2.1515	1.0924	1.0934
H6	2.4175	1.0909	3.2872	2.1696	2.8651		1.7693	4.1021	3.9159	2.4222	3.0472	3.8803	2.7384
H7	2.4145	1.0890	3.5222	2.1855	3.3855	1.7693		3.9159	4.4361	2.6778	2.4035	4.2632	3.7974
H8	2.4175	3.2872	1.0909	2.8651	2.1696	4.1021	3.9159		1.7693	3.8803	2.7384	2.4222	3.0472
H9	2.4145	3.5222	1.0890	3.3855	2.1855	3.9159	4.4361	1.7693		4.2632	3.7974	2.6778	2.4035
H10	3.6552	2.1694	3.4146	1.0924	2.1833	2.4222	2.6778	3.8803	4.2632		1.7645	2.5996	2.4740
H11	3.0512	2.1506	2.7389	1.0934	2.1515	3.0472	2.4035	2.7384	3.7974	1.7645		2.4740	3.0518
H12	3.6552	3.4146	2.1694	2.1833	1.0924	3.8803	4.2632	2.4222	2.6778	2.5996	2.4740		1.7645
H13	3.0512	2.7389	2.1506	2.1515	1.0934	2.7384	3.7974	3.0472	2.4035	2.4740	3.0518	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	42.999	H1	C3	C6	46.307
H1	C3	S13	99.794	H2	C3	C6	17.521
H2	C3	S13	68.152	C3	C6	H4	47.836
C3	C6	H5	27.534	C3	C6	C9	14.236
C3	S13	C12	66.453	H4	C6	H5	31.500
H4	C6	C9	59.672	H5	C6	C9	33.244
C6	C3	S13	55.875	C6	C9	H7	23.411
C6	C9	H8	83.212	C6	C9	C12	69.197
H7	C9	H8	61.565	H7	C9	C12	68.585
H8	C9	C12	62.100	C9	C12	H10	107.759
C9	C12	H11	94.888	C9	C12	S13	61.513
H10	C12	H11	40.608	H10	C12	S13	65.870
H11	C12	S13	90.521

All results from a given calculation for C₄H₈S (Thiophene, tetrahydro-)

using model chemistry: HSEh1PBE/cc-pVTZ

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	S	-0.149
2	C	-0.151
3	C	-0.151
4	C	-0.181
5	C	-0.181
6	H	0.106
7	H	0.108
8	H	0.106
9	H	0.108
10	H	0.098
11	H	0.096
12	H	0.098
13	H	0.096

	x	y	z
x	7.570	0.132	0.000
y	0.132	10.072	0.000
z	0.000	0.000	10.199

<r²>	138.460
(<r²>)^1/2	11.767

All results from a given calculation for C4H8S (Thiophene, tetrahydro-)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈S (Thiophene, tetrahydro-)