CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at QCISD/6-311G**

	hartrees
Energy at 0K	-594.902048
Energy at 298.15K	-594.914872
Nuclear repulsion energy	325.005766

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at QCISD/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3009	13.65
2	A	3138	2994	32.68
3	A	3123	2979	54.08
4	A	3116	2973	21.76
5	A	3068	2928	24.25
6	A	3050	2910	33.15
7	A	3044	2904	20.07
8	A	1535	1465	8.36
9	A	1524	1454	9.48
10	A	1509	1440	3.50
11	A	1504	1435	4.01
12	A	1455	1389	1.93
13	A	1428	1362	5.74
14	A	1400	1336	3.81
15	A	1278	1220	0.08
16	A	1234	1178	32.84
17	A	1071	1022	3.44
18	A	996	950	7.12
19	A	967	923	0.62
20	A	852	813	0.27
21	A	754	719	0.37
22	A	609	581	2.63
23	A	424	404	0.12
24	A	373	356	0.13
25	A	330	315	0.08
26	A	282	269	0.01
27	A	231	221	0.36
28	A	3155	3010	12.10
29	A	3136	2992	27.98
30	A	3130	2986	8.38
31	A	3113	2970	2.51
32	A	3042	2902	18.90
33	A	1526	1456	2.85
34	A	1507	1438	1.86
35	A	1498	1430	0.88
36	A	1481	1413	6.29
37	A	1427	1362	6.53
38	A	1273	1215	1.65
39	A	1061	1012	0.11
40	A	1003	957	3.82
41	A	981	936	0.00
42	A	960	915	0.12
43	A	407	388	0.22
44	A	315	300	0.25
45	A	282	269	0.02
46	A	226	216	0.09
47	A	173	165	0.66
48	A	12	11	1.89

Unscaled Zero Point Vibrational Energy (zpe) 35577.8 cm^-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 33944.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-311G**

A	B	C
0.12499	0.07086	0.06533

See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.700	-1.049	0.000
C2	-0.032	0.668	0.000
C3	-1.274	1.570	0.000
C4	0.801	-2.066	0.000
H5	0.458	-3.105	0.000
H6	-0.962	2.622	0.000
C7	0.801	0.934	1.260
C8	0.801	0.934	-1.260
H9	1.407	-1.907	0.896
H10	1.407	-1.907	-0.896
H11	0.211	0.742	-2.163
H12	0.211	0.742	2.163
H13	1.129	1.982	1.272
H14	1.129	1.982	-1.272
H15	1.698	0.305	1.291
H16	1.698	0.305	-1.291
H17	-1.889	1.393	-0.890
H18	-1.889	1.393	0.890

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8424	2.6815	1.8130	2.3596	3.6808	2.7877	2.7877	2.4450	2.4450	2.9522	2.9522	3.7618	3.7618	3.0412	3.0412	2.8579	2.8579
C2	1.8424		1.5356	2.8579	3.8044	2.1646	1.5334	1.5334	3.0825	3.0825	2.1778	2.1778	2.1663	2.1663	2.1885	2.1885	2.1835	2.1835
C3	2.6815	1.5356		4.1867	4.9858	1.0974	2.5098	2.5098	4.4813	4.4813	2.7516	2.7516	2.7503	2.7503	3.4786	3.4786	1.0962	1.0962
C4	1.8130	2.8579	4.1867		1.0940	5.0089	3.2535	3.2535	1.0931	1.0931	3.5930	3.5930	4.2558	4.2558	2.8447	2.8447	4.4711	4.4711
H5	2.3596	3.8044	4.9858	1.0940		5.9007	4.2444	4.2444	1.7714	1.7714	4.4199	4.4199	5.2863	5.2863	3.8509	3.8509	5.1507	5.1507
H6	3.6808	2.1646	1.0974	5.0089	5.9007		2.7472	2.7472	5.1893	5.1893	3.0970	3.0970	2.5302	2.5302	3.7566	3.7566	1.7788	1.7788
C7	2.7877	1.5334	2.5098	3.2535	4.2444	2.7472		2.5199	2.9273	3.6170	3.4786	1.0954	1.0986	2.7602	1.0956	2.7765	3.4741	2.7542
C8	2.7877	1.5334	2.5098	3.2535	4.2444	2.7472	2.5199		3.6170	2.9273	1.0954	3.4786	2.7602	1.0986	2.7765	1.0956	2.7542	3.4741
H9	2.4450	3.0825	4.4813	1.0931	1.7714	5.1893	2.9273	3.6170		1.7913	4.2190	3.1704	3.9169	4.4609	2.2655	3.1239	4.9940	4.6640
H10	2.4450	3.0825	4.4813	1.0931	1.7714	5.1893	3.6170	2.9273	1.7913		3.1704	4.2190	4.4609	3.9169	3.1239	2.2655	4.6640	4.9940
H11	2.9522	2.1778	2.7516	3.5930	4.4199	3.0970	3.4786	1.0954	4.2190	3.1704		4.3259	3.7657	1.7816	3.7858	1.7775	2.5411	3.7623
H12	2.9522	2.1778	2.7516	3.5930	4.4199	3.0970	1.0954	3.4786	3.1704	4.2190	4.3259		1.7816	3.7657	1.7775	3.7858	3.7623	2.5411
H13	3.7618	2.1663	2.7503	4.2558	5.2863	2.5302	1.0986	2.7602	3.9169	4.4609	3.7657	1.7816		2.5444	1.7710	3.1157	3.7594	3.0993
H14	3.7618	2.1663	2.7503	4.2558	5.2863	2.5302	2.7602	1.0986	4.4609	3.9169	1.7816	3.7657	2.5444		3.1157	1.7710	3.0993	3.7594
H15	3.0412	2.1885	3.4786	2.8447	3.8509	3.7566	1.0956	2.7765	2.2655	3.1239	3.7858	1.7775	1.7710	3.1157		2.5828	4.3366	3.7697
H16	3.0412	2.1885	3.4786	2.8447	3.8509	3.7566	2.7765	1.0956	3.1239	2.2655	1.7775	3.7858	3.1157	1.7710	2.5828		3.7697	4.3366
H17	2.8579	2.1835	1.0962	4.4711	5.1507	1.7788	3.4741	2.7542	4.9940	4.6640	2.5411	3.7623	3.7594	3.0993	4.3366	3.7697		1.7795
H18	2.8579	2.1835	1.0962	4.4711	5.1507	1.7788	2.7542	3.4741	4.6640	4.9940	3.7623	2.5411	3.0993	3.7594	3.7697	4.3366	1.7795

picture of Propane, 2-methyl-2-(methylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	104.722	S1	C2	C7	111.006
S1	C2	C8	111.006	S1	C4	H5	105.860
S1	C4	H9	112.175	S1	C4	H10	112.175
C2	S1	C4	102.852	C2	C3	H6	109.464
C2	C3	H17	111.025	C2	C3	H18	111.025
C2	C7	H12	110.774	C2	C7	H13	109.681
C2	C7	H15	111.618	C2	C8	H11	110.774
C2	C8	H14	109.681	C2	C8	H16	111.618
C3	C2	C7	109.723	C3	C2	C8	109.723
H5	C4	H9	108.180	H5	C4	H10	108.180
H6	C3	H17	108.367	H6	C3	H18	108.367
C7	C2	C8	110.504	H9	C4	H10	110.034
H11	C8	H14	108.594	H11	C8	H16	108.441
H12	C7	H13	108.594	H12	C7	H15	108.441
H13	C7	H15	107.631	H14	C8	H16	107.631
H17	C3	H18	108.513

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (Propane, 2-methyl-2-(methylthio)-)

using model chemistry: QCISD/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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All results from a given calculation for C5H12S (Propane, 2-methyl-2-(methylthio)-)

using model chemistry: QCISD/6-311G**

States and conformations

All results from a given calculation for C₅H₁₂S (Propane, 2-methyl-2-(methylthio)-)