Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C₅H₁₂S (Propane, 2-methyl-2-(methylthio)-)

using model chemistry: MP2/6-31+G**

States and conformations

Geometric Data calculated at MP2/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.706	-1.043	0.000
C2	-0.031	0.663	0.000
C3	-1.265	1.564	0.000
C4	0.801	-2.040	0.000
H5	0.467	-3.076	0.000
H6	-0.947	2.608	0.000
C7	0.801	0.920	1.254
C8	0.801	0.920	-1.254
H9	1.404	-1.875	0.892
H10	1.404	-1.875	-0.892
H11	0.213	0.736	-2.153
H12	0.213	0.736	2.153
H13	1.136	1.960	1.262
H14	1.136	1.960	-1.262
H15	1.689	0.285	1.284
H16	1.689	0.285	-1.284
H17	-1.877	1.390	-0.886
H18	-1.877	1.390	0.886

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8342	2.6655	1.8077	2.3476	3.6587	2.7740	2.7740	2.4370	2.4370	2.9395	2.9395	3.7422	3.7422	3.0244	3.0244	2.8417	2.8417
C2	1.8342		1.5281	2.8283	3.7720	2.1502	1.5265	1.5265	3.0483	3.0483	2.1678	2.1678	2.1536	2.1536	2.1789	2.1789	2.1736	2.1736
C3	2.6655	1.5281		4.1543	4.9525	1.0921	2.5014	2.5014	4.4430	4.4430	2.7393	2.7393	2.7417	2.7417	3.4652	3.4652	1.0911	1.0911
C4	1.8077	2.8283	4.1543		1.0887	4.9662	3.2146	3.2146	1.0887	1.0887	3.5619	3.5619	4.2082	4.2082	2.8009	2.8009	4.4417	4.4417
H5	2.3476	3.7720	4.9525	1.0887		5.8575	4.2014	4.2014	1.7653	1.7653	4.3852	4.3852	5.2352	5.2352	3.8004	3.8004	5.1214	5.1214
H6	3.6587	2.1502	1.0921	4.9662	5.8575		2.7346	2.7346	5.1397	5.1397	3.0797	3.0797	2.5200	2.5200	3.7401	3.7401	1.7708	1.7708
C7	2.7740	1.5265	2.5014	3.2146	4.2014	2.7346		2.5075	2.8816	3.5744	3.4620	1.0904	1.0932	2.7428	1.0912	2.7622	3.4607	2.7443
C8	2.7740	1.5265	2.5014	3.2146	4.2014	2.7346	2.5075		3.5744	2.8816	1.0904	3.4620	2.7428	1.0932	2.7622	1.0912	2.7443	3.4607
H9	2.4370	3.0483	4.4430	1.0887	1.7653	5.1397	2.8816	3.5744		1.7836	4.1837	3.1343	3.8623	4.4066	2.2141	3.0793	4.9585	4.6287
H10	2.4370	3.0483	4.4430	1.0887	1.7653	5.1397	3.5744	2.8816	1.7836		3.1343	4.1837	4.4066	3.8623	3.0793	2.2141	4.6287	4.9585
H11	2.9395	2.1678	2.7393	3.5619	4.3852	3.0797	3.4620	1.0904	4.1837	3.1343		4.3057	3.7434	1.7741	3.7674	1.7711	2.5297	3.7460
H12	2.9395	2.1678	2.7393	3.5619	4.3852	3.0797	1.0904	3.4620	3.1343	4.1837	4.3057		1.7741	3.7434	1.7711	3.7674	3.7460	2.5297
H13	3.7422	2.1536	2.7417	4.2082	5.2352	2.5200	1.0932	2.7428	3.8623	4.4066	3.7434	1.7741		2.5236	1.7637	3.0969	3.7446	3.0901
H14	3.7422	2.1536	2.7417	4.2082	5.2352	2.5200	2.7428	1.0932	4.4066	3.8623	1.7741	3.7434	2.5236		3.0969	1.7637	3.0901	3.7446
H15	3.0244	2.1789	3.4652	2.8009	3.8004	3.7401	1.0912	2.7622	2.2141	3.0793	3.7674	1.7711	1.7637	3.0969		2.5679	4.3182	3.7543
H16	3.0244	2.1789	3.4652	2.8009	3.8004	3.7401	2.7622	1.0912	3.0793	2.2141	1.7711	3.7674	3.0969	1.7637	2.5679		3.7543	4.3182
H17	2.8417	2.1736	1.0911	4.4417	5.1214	1.7708	3.4607	2.7443	4.9585	4.6287	2.5297	3.7460	3.7446	3.0901	4.3182	3.7543		1.7728
H18	2.8417	2.1736	1.0911	4.4417	5.1214	1.7708	2.7443	3.4607	4.6287	4.9585	3.7460	2.5297	3.0901	3.7446	3.7543	4.3182	1.7728

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C3	104.517		S1	C2	C7	110.929
S1	C2	C8	110.929		S1	C4	H5	105.592
S1	C4	H9	112.173		S1	C4	H10	112.173
C2	S1	C4	101.894		C2	C3	H6	109.159
C2	C3	H17	111.068		C2	C3	H18	111.068
C2	C7	H12	110.757		C2	C7	H13	109.471
C2	C7	H15	111.602		C2	C8	H11	110.757
C2	C8	H14	109.471		C2	C8	H16	111.602
C3	C2	C7	109.943		C3	C2	C8	109.943
H5	C4	H9	108.338		H5	C4	H10	108.338
H6	C3	H17	108.406		H6	C3	H18	108.406
C7	C2	C8	110.430		H9	C4	H10	109.995
H11	C8	H14	108.674		H11	C8	H16	108.552
H12	C7	H13	108.674		H12	C7	H15	108.552
H13	C7	H15	107.691		H14	C8	H16	107.691
H17	C3	H18	108.657