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	hartrees
Energy at 0K	-594.729627
Energy at 298.15K	-594.741355
HF Energy	-594.729627
Nuclear repulsion energy	312.200507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3014	17.13
2	A	3055	3008	18.99
3	A	3053	3006	33.87
4	A	3046	2999	29.45
5	A	3027	2981	34.83
6	A	3007	2961	7.76
7	A	3004	2958	64.74
8	A	2987	2941	39.38
9	A	2980	2935	34.02
10	A	2971	2925	11.07
11	A	1482	1459	5.00
12	A	1476	1454	1.10
13	A	1465	1442	5.47
14	A	1458	1435	1.95
15	A	1451	1429	3.97
16	A	1381	1360	8.37
17	A	1344	1323	5.44
18	A	1311	1291	2.36
19	A	1285	1266	2.99
20	A	1269	1249	6.13
21	A	1221	1203	5.71
22	A	1204	1185	6.57
23	A	1152	1134	1.07
24	A	1116	1099	0.24
25	A	1056	1040	0.54
26	A	1043	1027	0.68
27	A	1017	1002	0.43
28	A	971	956	1.18
29	A	940	926	0.17
30	A	909	895	0.84
31	A	883	869	2.32
32	A	839	826	0.70
33	A	781	769	1.45
34	A	697	686	4.57
35	A	659	649	2.64
36	A	587	578	0.63
37	A	484	477	0.22
38	A	373	368	0.17
39	A	349	343	0.17
40	A	225	221	0.07
41	A	188	185	0.19
42	A	105	103	2.14

Atom	x (Å)	y (Å)	z (Å)
S1	-1.471	-0.449	-0.262
C2	1.890	-0.311	-0.819
H3	1.217	-0.242	-1.678
H4	2.658	0.463	-0.922
H5	2.385	-1.286	-0.864
C6	-0.019	-1.165	0.632
H7	0.225	-2.131	0.184
H8	-0.291	-1.321	1.680
C9	1.125	-0.150	0.498
H10	1.824	-0.295	1.332
C11	-0.751	1.252	-0.313
H12	-1.511	1.969	0.005
H13	-0.461	1.485	-1.341
C14	0.458	1.230	0.627
H15	0.118	1.373	1.659
H16	1.155	2.040	0.389

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4101	3.0451	4.2802	3.9918	1.8497	2.4301	2.4343	2.7222	3.6642	1.8482	2.4331	2.4337	2.7075	3.0878	3.6772
C2	3.4101		1.0944	1.0951	1.0948	2.5458	2.6633	3.4670	1.5319	2.1521	3.1108	4.1769	3.0046	2.5528	3.4807	2.7435
H3	3.0451	1.0944		1.7740	1.7666	2.7783	2.8324	3.8359	2.1808	3.0718	2.8230	3.8937	2.4313	2.8384	3.8666	3.0799
H4	4.2802	1.0951	1.7740		1.7715	3.4978	3.7248	4.3183	2.1780	2.5202	3.5523	4.5290	3.3094	2.7984	3.7340	2.5427
H5	3.9918	1.0948	1.7666	1.7715		2.8343	2.5452	3.6920	2.1761	2.4739	4.0725	5.1510	4.0013	3.5028	4.3099	3.7615
C6	1.8497	2.5458	2.7783	3.4978	2.8343		1.0926	1.0934	1.5357	2.1552	2.6966	3.5272	3.3332	2.4418	2.7410	3.4225
H7	2.4301	2.6633	2.8324	3.7248	2.5452	1.0926		1.7776	2.1991	2.6922	3.5563	4.4561	3.9840	3.3980	3.8031	4.2790
H8	2.4343	3.4670	3.8359	4.3183	3.6920	1.0934	1.7776		2.1845	2.3761	3.2867	3.8881	4.1260	2.8590	2.7244	3.8801
C9	2.7222	1.5319	2.1808	2.1780	2.1761	1.5357	2.1991	2.1845		1.0976	2.4787	3.4180	2.9277	1.5379	2.1631	2.1930
H10	3.6642	2.1521	3.0718	2.5202	2.4739	2.1552	2.6922	2.3761	1.0976		3.4250	4.2439	3.9415	2.1655	2.4082	2.6058
C11	1.8482	3.1108	2.8230	3.5523	4.0725	2.6966	3.5563	3.2867	2.4787	3.4250		1.0918	1.0931	1.5311	2.1577	2.1792
H12	2.4331	4.1769	3.8937	4.5290	5.1510	3.5272	4.4561	3.8881	3.4180	4.2439	1.0918		1.7738	2.1931	2.3967	2.6952
H13	2.4337	3.0046	2.4313	3.3094	4.0013	3.3332	3.9840	4.1260	2.9277	3.9415	1.0931	1.7738		2.1866	3.0568	2.4319
C14	2.7075	2.5528	2.8384	2.7984	3.5028	2.4418	3.3980	2.8590	1.5379	2.1655	1.5311	2.1931	2.1866		1.0956	1.0958
H15	3.0878	3.4807	3.8666	3.7340	4.3099	2.7410	3.8031	2.7244	2.1631	2.4082	2.1577	2.3967	3.0568	1.0956		1.7707
H16	3.6772	2.7435	3.0799	2.5427	3.7615	3.4225	4.2790	3.8801	2.1930	2.6058	2.1792	2.6952	2.4319	1.0958	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.614	S1	C6	H8	108.877
S1	C6	C9	106.676	S1	C11	H12	108.969
S1	C11	H13	108.952	S1	C11	C14	106.105
C2	C9	C6	112.177	C2	C9	H10	108.737
C2	C9	C14	112.526	H3	C2	H4	108.244
H3	C2	H5	107.600	H3	C2	C9	111.181
H4	C2	H5	107.986	H4	C2	C9	110.912
H5	C2	C9	110.782	C6	S1	C11	93.644
C6	C9	H10	108.717	C6	C9	C14	105.207
H7	C6	H8	108.814	H7	C6	C9	112.489
H8	C6	C9	111.266	C9	C14	C11	107.732
C9	C14	H15	109.294	C9	C14	H16	111.642
H10	C9	C14	109.367	C11	C14	H15	109.333
C11	C14	H16	111.015	H12	C11	H13	108.558
H12	C11	C14	112.382	H13	C11	C14	111.778
H15	C14	H16	107.801

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-3-methyl-)

using model chemistry: B97D3/aug-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	-0.337
2	C	-0.660
3	H	0.211
4	H	0.102
5	H	0.093
6	C	-0.332
7	H	0.095
8	H	0.115
9	C	0.634
10	H	0.115
11	C	-0.168
12	H	0.117
13	H	0.105
14	C	-0.205
15	H	0.001
16	H	0.113

	x	y	z	Total
	1.868	0.787	0.710	2.147
CHELPG
AIM
ESP

	x	y	z
x	13.140	0.112	0.213
y	0.112	12.426	-0.130
z	0.213	-0.130	11.044

<r²>	195.618
(<r²>)^1/2	13.986

All results from a given calculation for C5H10S (Thiophene, tetrahydro-3-methyl-)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-3-methyl-)