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	hartrees
Energy at 0K	-591.733599
Energy at 298.15K	-591.745375
Nuclear repulsion energy	305.412859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3060	11.49
2	A	3136	3026	33.78
3	A	3117	3008	32.10
4	A	3112	3003	20.75
5	A	3107	2998	7.14
6	A	3101	2992	4.61
7	A	3091	2982	6.68
8	A	3064	2956	17.75
9	A	3055	2948	24.53
10	A	3046	2939	17.92
11	A	1564	1509	9.04
12	A	1554	1500	6.59
13	A	1548	1494	0.38
14	A	1540	1486	8.43
15	A	1535	1481	3.68
16	A	1464	1413	7.41
17	A	1399	1350	2.62
18	A	1391	1342	0.77
19	A	1363	1315	2.20
20	A	1317	1271	15.60
21	A	1308	1262	12.59
22	A	1256	1212	6.41
23	A	1217	1174	11.76
24	A	1162	1122	1.05
25	A	1114	1075	0.40
26	A	1100	1062	1.86
27	A	1051	1014	7.25
28	A	1017	981	0.57
29	A	1001	965	4.87
30	A	961	928	4.89
31	A	894	863	1.08
32	A	872	841	2.04
33	A	843	814	3.53
34	A	640	618	4.20
35	A	596	575	5.16
36	A	527	508	1.36
37	A	454	438	0.12
38	A	406	392	0.99
39	A	288	278	1.65
40	A	260	250	0.26
41	A	240	231	0.18
42	A	95	91	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	-2.291	0.140	0.227
H2	-2.194	0.015	1.309
H3	-2.874	1.047	0.023
H4	-2.842	-0.716	-0.173
S5	0.120	-1.345	-0.074
C6	1.713	-0.340	0.304
H7	2.545	-0.816	-0.215
H8	1.874	-0.367	1.383
C9	-0.906	0.254	-0.416
H10	-0.986	0.340	-1.503
C11	1.430	1.091	-0.193
H12	1.573	1.139	-1.278
H13	2.111	1.806	0.282
C14	-0.044	1.400	0.146
H15	-0.364	2.358	-0.281
H16	-0.170	1.442	1.235

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0943	1.0977	1.0946	2.8475	4.0333	4.9492	4.3518	1.5308	2.1753	3.8627	4.2651	4.7064	2.5770	2.9816	2.6847
H2	1.0943		1.7847	1.7760	3.0195	4.0497	5.0468	4.0861	2.1663	3.0776	4.0673	4.7062	4.7740	2.8096	3.3719	2.4774
H3	1.0977	1.7847		1.7750	3.8337	4.8006	5.7354	5.1373	2.1667	2.5278	4.3093	4.6343	5.0487	2.8543	2.8479	2.9893
H4	1.0946	1.7760	1.7750		3.0298	4.5959	5.3885	4.9786	2.1793	2.5156	4.6385	4.9152	5.5769	3.5229	3.9506	3.7124
S5	2.8475	3.0195	3.8337	3.0298		1.9217	2.4864	2.4815	1.9305	2.4707	2.7681	3.1196	3.7443	2.7590	3.7406	3.0929
C6	4.0333	4.0497	4.8006	4.5959	1.9217		1.0901	1.0909	2.7807	3.3188	1.5405	2.1703	2.1823	2.4780	3.4548	2.7544
H7	4.9492	5.0468	5.7354	5.3885	2.4864	1.0901		1.7904	3.6188	3.9327	2.2088	2.4282	2.7035	3.4270	4.3059	3.8172
H8	4.3518	4.0861	5.1373	4.9786	2.4815	1.0909	1.7904		3.3690	4.1239	2.1916	3.0721	2.4469	2.8864	3.8988	2.7333
C9	1.5308	2.1663	2.1667	2.1793	1.9305	2.7807	3.6188	3.3690		1.0928	2.4912	2.7700	3.4637	1.5402	2.1772	2.1630
H10	2.1753	3.0776	2.5278	2.5156	2.4707	3.3188	3.9327	4.1239	1.0928		2.8489	2.6906	3.8633	2.1743	2.4397	3.0615
C11	3.8627	4.0673	4.3093	4.6385	2.7681	1.5405	2.2088	2.1916	2.4912	2.8489		1.0959	1.0959	1.5436	2.1981	2.1726
H12	4.2651	4.7062	4.6343	4.9152	3.1196	2.1703	2.4282	3.0721	2.7700	2.6906	1.0959		1.7799	2.1704	2.4965	3.0732
H13	4.7064	4.7740	5.0487	5.5769	3.7443	2.1823	2.7035	2.4469	3.4637	3.8633	1.0959	1.7799		2.1970	2.5973	2.4983
C14	2.5770	2.8096	2.8543	3.5229	2.7590	2.4780	3.4270	2.8864	1.5402	2.1743	1.5436	2.1704	2.1970		1.0965	1.0971
H15	2.9816	3.3719	2.8479	3.9506	3.7406	3.4548	4.3059	3.8988	2.1772	2.4397	2.1981	2.4965	2.5973	1.0965		1.7817
H16	2.6847	2.4774	2.9893	3.7124	3.0929	2.7544	3.8172	2.7333	2.1630	3.0615	2.1726	3.0732	2.4983	1.0971	1.7817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	110.172	C1	C9	H10	110.916
C1	C9	C14	114.095	H2	C1	H3	109.016
H2	C1	H4	108.457	H2	C1	C9	110.111
H3	C1	H4	108.128	H3	C1	C9	109.945
H4	C1	C9	111.126	S5	C6	H7	108.088
S5	C6	H8	107.704	S5	C6	C11	105.643
S5	C9	H10	106.289	S5	C9	C14	104.739
C6	S5	C9	92.416	C6	C11	H12	109.661
C6	C11	H13	110.605	C6	C11	C14	106.929
H7	C6	H8	110.352	H7	C6	C11	113.093
H8	C6	C11	111.649	C9	C14	C11	107.769
C9	C14	H15	110.192	C9	C14	H16	109.043
H10	C9	C14	110.178	C11	C14	H15	111.613
C11	C14	H16	109.560	H12	C11	H13	108.600
H12	C11	C14	109.462	H13	C11	C14	111.563
H15	C14	H16	108.630

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-2-methyl-)

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	-0.535	-0.552
2	H	0.205	0.144
3	H	0.192	0.129
4	H	0.203	0.191
5	S	0.208	-0.341
6	C	-0.594	-0.038
7	H	0.228	0.106
8	H	0.226	0.100
9	C	-0.439	0.231
10	H	0.227	0.054
11	C	-0.380	-0.328
12	H	0.206	0.127
13	H	0.203	0.120
14	C	-0.353	-0.112
15	H	0.201	0.069
16	H	0.203	0.098

	x	y	z	Total
	0.334	2.419	0.044	2.443
CHELPG
AIM
ESP	0.342	2.407	0.028	2.432

	x	y	z
x	10.986	-0.141	0.410
y	-0.141	9.935	-0.040
z	0.410	-0.040	7.437

<r²>	209.730
(<r²>)^1/2	14.482

All results from a given calculation for C5H10S (Thiophene, tetrahydro-2-methyl-)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-2-methyl-)