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	hartrees
Energy at 0K	-594.594073
Energy at 298.15K	-594.605986
Nuclear repulsion energy	310.839129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3041	14.16
2	A	3183	3035	10.73
3	A	3151	3005	27.63
4	A	3148	3002	28.13
5	A	3129	2985	30.04
6	A	3117	2973	5.47
7	A	3116	2971	35.90
8	A	3076	2934	37.36
9	A	3061	2920	25.20
10	A	3061	2919	9.45
11	A	1554	1482	7.64
12	A	1541	1470	1.14
13	A	1530	1459	9.39
14	A	1522	1452	5.11
15	A	1516	1446	8.16
16	A	1442	1375	16.26
17	A	1402	1337	3.43
18	A	1370	1306	7.46
19	A	1341	1279	1.71
20	A	1321	1260	7.20
21	A	1278	1219	11.13
22	A	1256	1197	4.31
23	A	1206	1150	2.53
24	A	1161	1107	0.11
25	A	1107	1055	0.58
26	A	1080	1030	2.12
27	A	1070	1021	0.82
28	A	1025	977	2.55
29	A	987	941	0.32
30	A	958	913	0.86
31	A	922	879	3.86
32	A	876	836	1.26
33	A	821	783	2.28
34	A	713	680	7.82
35	A	672	641	4.01
36	A	601	574	1.36
37	A	491	469	0.16
38	A	377	359	0.26
39	A	353	337	0.15
40	A	255	243	0.17
41	A	190	181	0.41
42	A	117	112	3.32

Atom	x (Å)	y (Å)	z (Å)
S1	-1.491	-0.435	-0.264
C2	1.836	-0.338	-0.857
H3	1.114	-0.286	-1.678
H4	2.589	0.441	-1.009
H5	2.337	-1.309	-0.917
C6	-0.011	-1.169	0.665
H7	0.210	-2.145	0.232
H8	-0.292	-1.289	1.712
C9	1.135	-0.169	0.493
H10	1.864	-0.323	1.299
C11	-0.702	1.287	-0.305
H12	-1.451	2.013	0.008
H13	-0.402	1.499	-1.332
C14	0.494	1.221	0.641
H15	0.154	1.356	1.674
H16	1.212	2.017	0.418

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3803	2.9669	4.2389	3.9798	1.8945	2.4617	2.4645	2.7457	3.7027	1.8941	2.4637	2.4629	2.7386	3.1098	3.7125
C2	3.3803		1.0949	1.0943	1.0940	2.5334	2.6636	3.4687	1.5299	2.1555	3.0635	4.1329	2.9344	2.5444	3.4787	2.7496
H3	2.9669	1.0949		1.7757	1.7665	2.7447	2.8142	3.8046	2.1738	3.0698	2.7665	3.8348	2.3671	2.8340	3.8536	3.1153
H4	4.2389	1.0943	1.7757		1.7702	3.4866	3.7268	4.3243	2.1777	2.5367	3.4704	4.4533	3.1897	2.7789	3.7370	2.5333
H5	3.9798	1.0940	1.7665	1.7702		2.8351	2.5583	3.7182	2.1752	2.4709	4.0429	5.1225	3.9444	3.4962	4.3103	3.7564
C6	1.8945	2.5334	2.7447	3.4866	2.8351		1.0907	1.0910	1.5308	2.1527	2.7285	3.5534	3.3552	2.4421	2.7236	3.4215
H7	2.4617	2.6636	2.8142	3.7268	2.5583	1.0907		1.7818	2.1974	2.6821	3.5908	4.4829	4.0123	3.4022	3.7865	4.2851
H8	2.4645	3.4687	3.8046	4.3243	3.7182	1.0910	1.7818		2.1859	2.3984	3.2974	3.8928	4.1299	2.8397	2.6827	3.8561
C9	2.7457	1.5299	2.1738	2.1777	2.1752	1.5308	2.1974	2.1859		1.0976	2.4760	3.4184	2.9115	1.5377	2.1639	2.1889
H10	3.7027	2.1555	3.0698	2.5367	2.4709	2.1527	2.6821	2.3984	1.0976		3.4278	4.2563	3.9217	2.1665	2.4258	2.5845
C11	1.8941	3.0635	2.7665	3.4704	4.0429	2.7285	3.5908	3.2974	2.4760	3.4278		1.0896	1.0909	1.5265	2.1576	2.1724
H12	2.4637	4.1329	3.8348	4.4533	5.1225	3.5534	4.4829	3.8928	3.4184	4.2563	1.0896		1.7779	2.1937	2.4052	2.6944
H13	2.4629	2.9344	2.3671	3.1897	3.9444	3.3552	4.0123	4.1299	2.9115	3.9217	1.0909	1.7779		2.1853	3.0608	2.4365
C14	2.7386	2.5444	2.8340	2.7789	3.4962	2.4421	3.4022	2.8397	1.5377	2.1665	1.5265	2.1937	2.1853		1.0956	1.0954
H15	3.1098	3.4787	3.8536	3.7370	4.3103	2.7236	3.7865	2.6827	2.1639	2.4258	2.1576	2.4052	3.0608	1.0956		1.7704
H16	3.7125	2.7496	3.1153	2.5333	3.7564	3.4215	4.2851	3.8561	2.1889	2.5845	2.1724	2.6944	2.4365	1.0954	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.058	S1	C6	H8	108.251
S1	C6	C9	106.078	S1	C11	H12	108.283
S1	C11	H13	108.163	S1	C11	C14	105.878
C2	C9	C6	111.728	C2	C9	H10	109.131
C2	C9	C14	112.084	H3	C2	H4	108.412
H3	C2	H5	107.609	H3	C2	C9	110.733
H4	C2	H5	107.986	H4	C2	C9	111.075
H5	C2	C9	110.899	C6	S1	C11	92.141
C6	C9	H10	108.858	C6	C9	C14	105.476
H7	C6	H8	109.520	H7	C6	C9	112.832
H8	C6	C9	111.879	C9	C14	C11	107.813
C9	C14	H15	109.374	C9	C14	H16	111.357
H10	C9	C14	109.465	C11	C14	H15	109.650
C11	C14	H16	110.832	H12	C11	H13	109.251
H12	C11	C14	112.907	H13	C11	C14	112.138
H15	C14	H16	107.803

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

using model chemistry: B1B95/6-31G

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	0.187
2	C	-0.445
3	H	0.172
4	H	0.152
5	H	0.157
6	C	-0.520
7	H	0.194
8	H	0.193
9	C	-0.166
10	H	0.166
11	C	-0.537
12	H	0.198
13	H	0.194
14	C	-0.280
15	H	0.170
16	H	0.165

	x	y	z	Total
	2.227	0.910	0.807	2.538
CHELPG
AIM
ESP

	x	y	z
x	10.387	0.087	0.428
y	0.087	10.084	-0.260
z	0.428	-0.260	8.436

<r²>	195.642
(<r²>)^1/2	13.987

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

using model chemistry: B1B95/6-31G

States and conformations

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