CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-595.932558
Energy at 298.15K	-595.945282
Nuclear repulsion energy	326.207771

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3026	9.19
2	A	3135	3010	29.80
3	A	3119	2995	29.50
4	A	3111	2987	44.05
5	A	3057	2935	27.10
6	A	3044	2922	32.93
7	A	3039	2918	25.47
8	A	1512	1452	10.66
9	A	1500	1440	11.84
10	A	1481	1422	4.62
11	A	1474	1415	6.40
12	A	1421	1364	3.70
13	A	1393	1338	11.05
14	A	1354	1300	2.45
15	A	1248	1198	0.41
16	A	1193	1145	43.05
17	A	1044	1003	4.01
18	A	972	934	9.18
19	A	947	909	0.89
20	A	830	797	0.31
21	A	739	710	0.60
22	A	585	562	4.27
23	A	414	398	0.06
24	A	353	339	0.32
25	A	323	310	0.02
26	A	274	263	0.00
27	A	231	221	0.51
28	A	3144	3018	7.88
29	A	3133	3008	30.83
30	A	3129	3004	7.27
31	A	3108	2984	2.04
32	A	3036	2915	20.07
33	A	1503	1443	1.31
34	A	1481	1422	6.61
35	A	1471	1413	2.84
36	A	1459	1401	5.87
37	A	1394	1338	11.56
38	A	1244	1195	2.98
39	A	1040	999	0.09
40	A	975	936	5.54
41	A	960	922	0.06
42	A	936	899	0.25
43	A	388	372	0.32
44	A	316	303	0.24
45	A	274	263	0.19
46	A	240	230	0.12
47	A	181	174	0.98
48	A	23	22	1.97

Unscaled Zero Point Vibrational Energy (zpe) 35190.2 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 33786.1 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 B1B95/6-311G**

A	B	C
0.12586	0.07141	0.06578

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.696	-1.045	0.000
C2	-0.027	0.676	0.000
C3	-1.273	1.556	0.000
C4	0.798	-2.060	0.000
H5	0.455	-3.095	0.000
H6	-0.980	2.609	0.000
C7	0.798	0.933	1.254
C8	0.798	0.933	-1.254
H9	1.401	-1.901	0.893
H10	1.401	-1.901	-0.893
H11	0.209	0.747	-2.153
H12	0.209	0.747	2.153
H13	1.136	1.974	1.271
H14	1.136	1.974	-1.271
H15	1.687	0.301	1.288
H16	1.687	0.301	-1.288
H17	-1.884	1.372	-0.885
H18	-1.884	1.372	0.885

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8466	2.6648	1.8060	2.3504	3.6653	2.7782	2.7782	2.4343	2.4343	2.9443	2.9443	3.7528	3.7528	3.0253	3.0253	2.8351	2.8351
C2	1.8466		1.5252	2.8582	3.8013	2.1547	1.5231	1.5231	3.0785	3.0785	2.1674	2.1674	2.1566	2.1566	2.1771	2.1771	2.1714	2.1714
C3	2.6648	1.5252		4.1676	4.9615	1.0928	2.4999	2.4999	4.4606	4.4606	2.7365	2.7365	2.7551	2.7551	3.4638	3.4638	1.0914	1.0914
C4	1.8060	2.8582	4.1676		1.0894	4.9962	3.2455	3.2455	1.0896	1.0896	3.5868	3.5868	4.2428	4.2428	2.8333	2.8333	4.4448	4.4448
H5	2.3504	3.8013	4.9615	1.0894		5.8812	4.2322	4.2322	1.7656	1.7656	4.4108	4.4108	5.2691	5.2691	3.8352	3.8352	5.1190	5.1190
H6	3.6653	2.1547	1.0928	4.9962	5.8812		2.7461	2.7461	5.1770	5.1770	3.0849	3.0849	2.5482	2.5482	3.7547	3.7547	1.7698	1.7698
C7	2.7782	1.5231	2.4999	3.2455	4.2322	2.7461		2.5081	2.9195	3.6062	3.4627	1.0906	1.0941	2.7514	1.0915	2.7663	3.4586	2.7426
C8	2.7782	1.5231	2.4999	3.2455	4.2322	2.7461	2.5081		3.6062	2.9195	1.0906	3.4627	2.7514	1.0941	2.7663	1.0915	2.7426	3.4586
H9	2.4343	3.0785	4.4606	1.0896	1.7656	5.1770	2.9195	3.6062		1.7868	4.2085	3.1650	3.9016	4.4455	2.2553	3.1127	4.9661	4.6366
H10	2.4343	3.0785	4.4606	1.0896	1.7656	5.1770	3.6062	2.9195	1.7868		3.1650	4.2085	4.4455	3.9016	3.1127	2.2553	4.6366	4.9661
H11	2.9443	2.1674	2.7365	3.5868	4.4108	3.0849	3.4627	1.0906	4.2085	3.1650		4.3064	3.7529	1.7724	3.7716	1.7696	2.5260	3.7424
H12	2.9443	2.1674	2.7365	3.5868	4.4108	3.0849	1.0906	3.4627	3.1650	4.2085	4.3064		1.7724	3.7529	1.7696	3.7716	3.7424	2.5260
H13	3.7528	2.1566	2.7551	4.2428	5.2691	2.5482	1.0941	2.7514	3.9016	4.4455	3.7529	1.7724		2.5411	1.7610	3.1060	3.7589	3.1033
H14	3.7528	2.1566	2.7551	4.2428	5.2691	2.5482	2.7514	1.0941	4.4455	3.9016	1.7724	3.7529	2.5411		3.1060	1.7610	3.1033	3.7589
H15	3.0253	2.1771	3.4638	2.8333	3.8352	3.7547	1.0915	2.7663	2.2553	3.1127	3.7716	1.7696	1.7610	3.1060		2.5760	4.3156	3.7501
H16	3.0253	2.1771	3.4638	2.8333	3.8352	3.7547	2.7663	1.0915	3.1127	2.2553	1.7696	3.7716	3.1060	1.7610	2.5760		3.7501	4.3156
H17	2.8351	2.1714	1.0914	4.4448	5.1190	1.7698	3.4586	2.7426	4.9661	4.6366	2.5260	3.7424	3.7589	3.1033	4.3156	3.7501		1.7705
H18	2.8351	2.1714	1.0914	4.4448	5.1190	1.7698	2.7426	3.4586	4.6366	4.9661	3.7424	2.5260	3.1033	3.7589	3.7501	4.3156	1.7705

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	104.025	S1	C2	C7	110.700
S1	C2	C8	110.700	S1	C4	H5	105.868
S1	C4	H9	112.040	S1	C4	H10	112.040
C2	S1	C4	102.974	C2	C3	H6	109.679
C2	C3	H17	111.082	C2	C3	H18	111.082
C2	C7	H12	110.957	C2	C7	H13	109.891
C2	C7	H15	111.684	C2	C8	H11	110.957
C2	C8	H14	109.891	C2	C8	H16	111.684
C3	C2	C7	110.190	C3	C2	C8	110.190
H5	C4	H9	108.251	H5	C4	H10	108.251
H6	C3	H17	108.249	H6	C3	H18	108.249
C7	C2	C8	110.840	H9	C4	H10	110.163
H11	C8	H14	108.442	H11	C8	H16	108.383
H12	C7	H13	108.442	H12	C7	H15	108.383
H13	C7	H15	107.360	H14	C8	H16	107.360
H17	C3	H18	108.409

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	S	0.098
2	C	-0.444
3	C	-0.298
4	C	-0.506
5	H	0.162
6	H	0.127
7	C	-0.260
8	C	-0.260
9	H	0.155
10	H	0.155
11	H	0.146
12	H	0.146
13	H	0.123
14	H	0.123
15	H	0.123
16	H	0.123
17	H	0.144
18	H	0.144

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.540	0.715	0.000	1.698
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.425	-2.755	0.000
y	-2.755	-44.949	0.000
z	0.000	0.000	-48.588

Traceless
	x	y	z
x	-1.657	-2.755	0.000
y	-2.755	3.557	0.000
z	0.000	0.000	-1.901

Polar
3z²-r²	-3.802
x²-y²	-3.476
xy	-2.755
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.170	-0.321	0.000
y	-0.321	13.252	0.000
z	0.000	0.000	9.949

<r²> (average value of r²) Å²

<r²>	224.035
(<r²>)^1/2	14.968

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

using model chemistry: B1B95/6-311G**

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: B1B95/6-311G**

States and conformations

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