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	hartrees
Energy at 0K	-594.749443
Energy at 298.15K	-594.761472
HF Energy	-594.749443
Nuclear repulsion energy	313.229530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3011	17.16
2	A	3142	3005	14.31
3	A	3128	2992	35.93
4	A	3123	2987	30.41
5	A	3112	2977	25.09
6	A	3089	2954	16.60
7	A	3086	2952	50.29
8	A	3070	2936	31.79
9	A	3058	2925	10.64
10	A	3048	2915	24.31
11	A	1523	1457	8.42
12	A	1520	1454	0.78
13	A	1502	1437	5.81
14	A	1499	1434	6.07
15	A	1487	1423	5.08
16	A	1424	1362	11.18
17	A	1379	1319	3.73
18	A	1353	1294	1.60
19	A	1329	1272	3.23
20	A	1309	1252	6.86
21	A	1275	1219	14.43
22	A	1248	1194	4.75
23	A	1199	1147	2.48
24	A	1150	1100	0.29
25	A	1095	1048	1.96
26	A	1083	1036	0.90
27	A	1053	1008	0.39
28	A	1009	965	2.35
29	A	978	935	0.18
30	A	944	903	0.69
31	A	918	878	4.57
32	A	871	833	1.07
33	A	813	777	1.60
34	A	731	699	5.43
35	A	701	671	2.74
36	A	620	593	0.83
37	A	502	480	0.12
38	A	392	375	0.14
39	A	367	351	0.19
40	A	257	246	0.05
41	A	210	201	0.24
42	A	120	114	2.05

Atom	x (Å)	y (Å)	z (Å)
S1	-1.469	-0.450	-0.260
C2	1.906	-0.303	-0.805
H3	1.248	-0.251	-1.676
H4	2.663	0.480	-0.901
H5	2.416	-1.269	-0.837
C6	-0.020	-1.165	0.617
H7	0.232	-2.124	0.163
H8	-0.288	-1.332	1.662
C9	1.121	-0.146	0.499
H10	1.812	-0.290	1.336
C11	-0.759	1.242	-0.316
H12	-1.517	1.959	-0.001
H13	-0.467	1.476	-1.341
C14	0.448	1.228	0.623
H15	0.103	1.370	1.652
H16	1.140	2.043	0.389

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4219	3.0706	4.2842	4.0127	1.8383	2.4241	2.4219	2.7160	3.6522	1.8359	2.4237	2.4254	2.6967	3.0725	3.6666
C2	3.4219		1.0928	1.0936	1.0930	2.5445	2.6557	3.4580	1.5300	2.1432	3.1187	4.1803	3.0136	2.5512	3.4762	2.7408
H3	3.0706	1.0928		1.7718	1.7623	2.7753	2.8145	3.8302	2.1813	3.0649	2.8474	3.9159	2.4569	2.8486	3.8748	3.0882
H4	4.2842	1.0936	1.7718		1.7670	3.4943	3.7176	4.3084	2.1748	2.5142	3.5548	4.5244	3.3147	2.7911	3.7233	2.5349
H5	4.0127	1.0930	1.7623	1.7670		2.8394	2.5496	3.6826	2.1733	2.4584	4.0814	5.1561	4.0127	3.4987	4.3020	3.7543
C6	1.8383	2.5445	2.7753	3.4943	2.8394		1.0911	1.0913	1.5342	2.1536	2.6846	3.5184	3.3175	2.4383	2.7406	3.4182
H7	2.4241	2.6557	2.8145	3.7176	2.5496	1.0911		1.7731	2.1943	2.6894	3.5413	4.4450	3.9635	3.3905	3.8003	4.2701
H8	2.4219	3.4580	3.8302	4.3084	3.6826	1.0913	1.7731		2.1784	2.3669	3.2800	3.8868	4.1151	2.8597	2.7308	3.8794
C9	2.7160	1.5300	2.1813	2.1748	2.1733	1.5342	2.1943	2.1784		1.0953	2.4744	3.4111	2.9216	1.5350	2.1594	2.1911
H10	3.6522	2.1432	3.0649	2.5142	2.4584	2.1536	2.6894	2.3669	1.0953		3.4185	4.2339	3.9345	2.1623	2.4035	2.6058
C11	1.8359	3.1187	2.8474	3.5548	4.0814	2.6846	3.5413	3.2800	2.4744	3.4185		1.0897	1.0913	1.5291	2.1519	2.1783
H12	2.4237	4.1803	3.9159	4.5244	5.1561	3.5184	4.4450	3.8868	3.4111	4.2339	1.0897		1.7693	2.1868	2.3877	2.6865
H13	2.4254	3.0136	2.4569	3.3147	4.0127	3.3175	3.9635	4.1151	2.9216	3.9345	1.0913	1.7693		2.1807	3.0483	2.4285
C14	2.6967	2.5512	2.8486	2.7911	3.4987	2.4383	3.3905	2.8597	1.5350	2.1623	1.5291	2.1868	2.1807		1.0942	1.0941
H15	3.0725	3.4762	3.8748	3.7233	4.3020	2.7406	3.8003	2.7308	2.1594	2.4035	2.1519	2.3877	3.0483	1.0942		1.7669
H16	3.6666	2.7408	3.0882	2.5349	3.7543	3.4182	4.2701	3.8794	2.1911	2.6058	2.1783	2.6865	2.4285	1.0941	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	109.005	S1	C6	H8	108.834
S1	C6	C9	106.938	S1	C11	H12	109.212
S1	C11	H13	109.248	S1	C11	C14	106.172
C2	C9	C6	112.276	C2	C9	H10	108.312
C2	C9	C14	112.688	H3	C2	H4	108.267
H3	C2	H5	107.458	H3	C2	C9	111.452
H4	C2	H5	107.820	H4	C2	C9	110.889
H5	C2	C9	110.804	C6	S1	C11	93.885
C6	C9	H10	108.823	C6	C9	C14	105.201
H7	C6	H8	108.670	H7	C6	C9	112.305
H8	C6	C9	111.010	C9	C14	C11	107.716
C9	C14	H15	109.283	C9	C14	H16	111.806
H10	C9	C14	109.449	C11	C14	H15	109.107
C11	C14	H16	111.200	H12	C11	H13	108.430
H12	C11	C14	112.155	H13	C11	C14	111.561
H15	C14	H16	107.693

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

using model chemistry: wB97X-D/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	S	0.057
2	C	-0.291
3	H	0.133
4	H	0.119
5	H	0.122
6	C	-0.345
7	H	0.159
8	H	0.164
9	C	-0.249
10	H	0.139
11	C	-0.366
12	H	0.165
13	H	0.158
14	C	-0.240
15	H	0.141
16	H	0.134

	x	y	z	Total
	1.992	0.812	0.694	2.261
CHELPG
AIM
ESP

	x	y	z
x	11.343	0.142	0.467
y	0.142	10.817	-0.246
z	0.467	-0.246	9.062

<r²>	194.507
(<r²>)^1/2	13.947

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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