CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-594.947565
Energy at 298.15K	-594.960505
HF Energy	-593.893880
Nuclear repulsion energy	326.466656

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 MP2=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3020	10.99
2	A	3177	3009	24.22
3	A	3161	2994	40.83
4	A	3156	2989	21.96
5	A	3091	2927	23.11
6	A	3073	2911	27.70
7	A	3069	2906	16.96
8	A	1557	1474	14.52
9	A	1541	1459	17.19
10	A	1527	1446	4.54
11	A	1520	1439	3.92
12	A	1463	1386	4.87
13	A	1435	1359	13.94
14	A	1414	1339	3.19
15	A	1282	1214	0.11
16	A	1238	1172	36.34
17	A	1079	1022	4.98
18	A	1009	956	10.27
19	A	975	923	1.15
20	A	860	815	0.18
21	A	761	721	0.42
22	A	618	585	2.24
23	A	428	406	0.03
24	A	379	359	0.26
25	A	337	319	0.07
26	A	293	278	0.01
27	A	235	223	0.50
28	A	3192	3023	7.81
29	A	3175	3007	18.27
30	A	3170	3002	8.98
31	A	3152	2986	1.58
32	A	3068	2905	17.87
33	A	1543	1461	3.42
34	A	1524	1443	7.11
35	A	1513	1433	5.38
36	A	1504	1424	4.76
37	A	1434	1358	15.12
38	A	1279	1211	1.97
39	A	1067	1011	0.27
40	A	1013	960	6.41
41	A	986	934	0.00
42	A	968	916	0.45
43	A	413	392	0.13
44	A	322	305	0.27
45	A	296	280	0.07
46	A	249	235	0.06
47	A	182	173	0.92
48	A	14	13	2.16

Unscaled Zero Point Vibrational Energy (zpe) 35963.7 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 34061.3 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 MP2=FULL/6-311G*

A	B	C
0.12598	0.07159	0.06599

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.742	-1.009	0.000
C2	0.000	0.666	0.000
C3	-1.199	1.613	0.000
C4	0.705	-2.090	0.000
H5	0.316	-3.110	0.000
H6	-0.849	2.650	0.000
C7	0.838	0.893	1.255
C8	0.838	0.893	-1.255
H9	1.316	-1.963	0.893
H10	1.316	-1.963	-0.893
H11	0.244	0.720	-2.155
H12	0.244	0.720	2.155
H13	1.206	1.925	1.274
H14	1.206	1.925	-1.274
H15	1.709	0.234	1.285
H16	1.709	0.234	-1.285
H17	-1.821	1.462	-0.887
H18	-1.821	1.462	0.887

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8323	2.6620	1.8059	2.3518	3.6605	2.7729	2.7729	2.4378	2.4378	2.9332	2.9332	3.7449	3.7449	3.0333	3.0333	2.8384	2.8384
C2	1.8323		1.5281	2.8453	3.7892	2.1574	1.5258	1.5258	3.0729	3.0729	2.1692	2.1692	2.1589	2.1589	2.1810	2.1810	2.1758	2.1758
C3	2.6620	1.5281		4.1644	4.9601	1.0943	2.4988	2.4988	4.4626	4.4626	2.7433	2.7433	2.7395	2.7395	3.4655	3.4655	1.0931	1.0931
C4	1.8059	2.8453	4.1644		1.0909	4.9882	3.2394	3.2394	1.0899	1.0899	3.5709	3.5709	4.2423	4.2423	2.8393	2.8393	4.4478	4.4478
H5	2.3518	3.7892	4.9601	1.0909		5.8761	4.2273	4.2273	1.7645	1.7645	4.3945	4.3945	5.2690	5.2690	3.8433	3.8433	5.1236	5.1236
H6	3.6605	2.1574	1.0943	4.9882	5.8761		2.7395	2.7395	5.1732	5.1732	3.0924	3.0924	2.5237	2.5237	3.7452	3.7452	1.7725	1.7725
C7	2.7729	1.5258	2.4988	3.2394	4.2273	2.7395		2.5091	2.9184	3.6053	3.4650	1.0923	1.0953	2.7556	1.0924	2.7640	3.4608	2.7438
C8	2.7729	1.5258	2.4988	3.2394	4.2273	2.7395	2.5091		3.6053	2.9184	1.0923	3.4650	2.7556	1.0953	2.7640	1.0924	2.7438	3.4608
H9	2.4378	3.0729	4.4626	1.0899	1.7645	5.1732	2.9184	3.6053		1.7861	4.1993	3.1523	3.9080	4.4524	2.2659	3.1182	4.9737	4.6444
H10	2.4378	3.0729	4.4626	1.0899	1.7645	5.1732	3.6053	2.9184	1.7861		3.1523	4.1993	4.4524	3.9080	3.1182	2.2659	4.6444	4.9737
H11	2.9332	2.1692	2.7433	3.5709	4.3945	3.0924	3.4650	1.0923	4.1993	3.1523		4.3095	3.7595	1.7755	3.7695	1.7714	2.5345	3.7503
H12	2.9332	2.1692	2.7433	3.5709	4.3945	3.0924	1.0923	3.4650	3.1523	4.1993	4.3095		1.7755	3.7595	1.7714	3.7695	3.7503	2.5345
H13	3.7449	2.1589	2.7395	4.2423	5.2690	2.5237	1.0953	2.7556	3.9080	4.4524	3.7595	1.7755		2.5482	1.7641	3.1078	3.7472	3.0860
H14	3.7449	2.1589	2.7395	4.2423	5.2690	2.5237	2.7556	1.0953	4.4524	3.9080	1.7755	3.7595	2.5482		3.1078	1.7641	3.0860	3.7472
H15	3.0333	2.1810	3.4655	2.8393	3.8433	3.7452	1.0924	2.7640	2.2659	3.1182	3.7695	1.7714	1.7641	3.1078		2.5691	4.3219	3.7582
H16	3.0333	2.1810	3.4655	2.8393	3.8433	3.7452	2.7640	1.0924	3.1182	2.2659	1.7714	3.7695	3.1078	1.7641	2.5691		3.7582	4.3219
H17	2.8384	2.1758	1.0931	4.4478	5.1236	1.7725	3.4608	2.7438	4.9737	4.6444	2.5345	3.7503	3.7472	3.0860	4.3219	3.7582		1.7730
H18	2.8384	2.1758	1.0931	4.4478	5.1236	1.7725	2.7438	3.4608	4.6444	4.9737	3.7503	2.5345	3.0860	3.7472	3.7582	4.3219	1.7730

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	104.412	S1	C2	C7	111.002
S1	C2	C8	111.002	S1	C4	H5	105.908
S1	C4	H9	112.299	S1	C4	H10	112.299
C2	S1	C4	102.901	C2	C3	H6	109.601
C2	C3	H17	111.125	C2	C3	H18	111.125
C2	C7	H12	110.811	C2	C7	H13	109.820
C2	C7	H15	111.755	C2	C8	H11	110.811
C2	C8	H14	109.820	C2	C8	H16	111.755
C3	C2	C7	109.815	C3	C2	C8	109.815
H5	C4	H9	108.015	H5	C4	H10	108.015
H6	C3	H17	108.254	H6	C3	H18	108.254
C7	C2	C8	110.622	H9	C4	H10	110.044
H11	C8	H14	108.510	H11	C8	H16	108.347
H12	C7	H13	108.510	H12	C7	H15	108.347
H13	C7	H15	107.481	H14	C8	H16	107.481
H17	C3	H18	108.389

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-311G*

States and conformations

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