CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-595.854537
Energy at 298.15K	-595.867285
Nuclear repulsion energy	326.127495

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3023	8.59
2	A	3169	3008	26.60
3	A	3153	2993	26.25
4	A	3145	2985	43.64
5	A	3087	2930	23.77
6	A	3075	2919	28.94
7	A	3070	2915	23.53
8	A	1545	1467	9.55
9	A	1534	1456	11.69
10	A	1516	1439	5.48
11	A	1509	1433	6.12
12	A	1453	1380	3.30
13	A	1426	1353	8.76
14	A	1390	1320	2.42
15	A	1268	1204	0.42
16	A	1215	1153	42.37
17	A	1062	1008	4.09
18	A	991	941	10.08
19	A	961	912	1.07
20	A	842	800	0.32
21	A	752	714	0.56
22	A	594	563	4.33
23	A	419	397	0.04
24	A	357	339	0.39
25	A	326	309	0.01
26	A	278	264	0.00
27	A	233	221	0.53
28	A	3175	3014	4.44
29	A	3166	3006	31.89
30	A	3163	3003	6.84
31	A	3141	2982	1.29
32	A	3068	2912	18.56
33	A	1538	1460	1.11
34	A	1516	1439	5.98
35	A	1506	1430	2.32
36	A	1495	1419	5.67
37	A	1426	1354	10.26
38	A	1264	1200	3.19
39	A	1058	1005	0.03
40	A	993	943	4.30
41	A	976	927	0.03
42	A	950	902	0.36
43	A	391	372	0.53
44	A	318	302	0.38
45	A	279	265	0.30
46	A	248	235	0.19
47	A	183	174	1.20
48	A	21	20	1.80

Unscaled Zero Point Vibrational Energy (zpe) 35714.2 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 33903.5 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 B1B95/6-31G*

A	B	C
0.12582	0.07141	0.06577

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.696	-1.045	0.000
C2	-0.029	0.673	0.000
C3	-1.273	1.556	0.000
C4	0.798	-2.060	0.000
H5	0.460	-3.098	0.000
H6	-0.978	2.610	0.000
C7	0.798	0.933	1.254
C8	0.798	0.933	-1.254
H9	1.405	-1.900	0.893
H10	1.405	-1.900	-0.893
H11	0.210	0.749	-2.156
H12	0.210	0.749	2.156
H13	1.135	1.975	1.268
H14	1.135	1.975	-1.268
H15	1.689	0.302	1.289
H16	1.689	0.302	-1.289
H17	-1.886	1.374	-0.886
H18	-1.886	1.374	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		1.8434	2.6649	1.8058	2.3556	3.6661	2.7783	2.7783	2.4376	2.4376	2.9473	2.9473	3.7534	3.7534	3.0271	3.0271	2.8381	2.8381
C2	1.8434		1.5261	2.8553	3.8023	2.1570	1.5241	1.5241	3.0779	3.0779	2.1701	2.1701	2.1588	2.1588	2.1794	2.1794	2.1742	2.1742
C3	2.6649	1.5261		4.1674	4.9663	1.0942	2.4999	2.4999	4.4629	4.4629	2.7385	2.7385	2.7543	2.7543	3.4657	3.4657	1.0928	1.0928
C4	1.8058	2.8553	4.1674		1.0911	4.9962	3.2455	3.2455	1.0915	1.0915	3.5891	3.5891	4.2437	4.2437	2.8342	2.8342	4.4476	4.4476
H5	2.3556	3.8023	4.9663	1.0911		5.8860	4.2351	4.2351	1.7674	1.7674	4.4164	4.4164	5.2727	5.2727	3.8374	3.8374	5.1270	5.1270
H6	3.6661	2.1570	1.0942	4.9962	5.8860		2.7452	2.7452	5.1785	5.1785	3.0858	3.0858	2.5452	2.5452	3.7554	3.7554	1.7714	1.7714
C7	2.7783	1.5241	2.4999	3.2455	4.2351	2.7452		2.5076	2.9203	3.6063	3.4646	1.0921	1.0954	2.7498	1.0931	2.7674	3.4609	2.7446
C8	2.7783	1.5241	2.4999	3.2455	4.2351	2.7452	2.5076		3.6063	2.9203	1.0921	3.4646	2.7498	1.0954	2.7674	1.0931	2.7446	3.4609
H9	2.4376	3.0779	4.4629	1.0915	1.7674	5.1785	2.9203	3.6063		1.7854	4.2114	3.1685	3.9031	4.4456	2.2549	3.1123	4.9716	4.6424
H10	2.4376	3.0779	4.4629	1.0915	1.7674	5.1785	3.6063	2.9203	1.7854		3.1685	4.2114	4.4456	3.9031	3.1123	2.2549	4.6424	4.9716
H11	2.9473	2.1701	2.7385	3.5891	4.4164	3.0858	3.4646	1.0921	4.2114	3.1685		4.3112	3.7530	1.7742	3.7751	1.7715	2.5292	3.7468
H12	2.9473	2.1701	2.7385	3.5891	4.4164	3.0858	1.0921	3.4646	3.1685	4.2114	4.3112		1.7742	3.7530	1.7715	3.7751	3.7468	2.5292
H13	3.7534	2.1588	2.7543	4.2437	5.2727	2.5452	1.0954	2.7498	3.9031	4.4456	3.7530	1.7742		2.5369	1.7632	3.1062	3.7596	3.1045
H14	3.7534	2.1588	2.7543	4.2437	5.2727	2.5452	2.7498	1.0954	4.4456	3.9031	1.7742	3.7530	2.5369		3.1062	1.7632	3.1045	3.7596
H15	3.0271	2.1794	3.4657	2.8342	3.8374	3.7554	1.0931	2.7674	2.2549	3.1123	3.7751	1.7715	1.7632	3.1062		2.5777	4.3201	3.7543
H16	3.0271	2.1794	3.4657	2.8342	3.8374	3.7554	2.7674	1.0931	3.1123	2.2549	1.7715	3.7751	3.1062	1.7632	2.5777		3.7543	4.3201
H17	2.8381	2.1742	1.0928	4.4476	5.1270	1.7714	3.4609	2.7446	4.9716	4.6424	2.5292	3.7468	3.7596	3.1045	4.3201	3.7543		1.7725
H18	2.8381	2.1742	1.0928	4.4476	5.1270	1.7714	2.7446	3.4609	4.6424	4.9716	3.7468	2.5292	3.1045	3.7596	3.7543	4.3201	1.7725

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	104.140	S1	C2	C7	110.828
S1	C2	C8	110.828	S1	C4	H5	106.174
S1	C4	H9	112.205	S1	C4	H10	112.205
C2	S1	C4	102.969	C2	C3	H6	109.709
C2	C3	H17	111.151	C2	C3	H18	111.151
C2	C7	H12	111.017	C2	C7	H13	109.917
C2	C7	H15	111.699	C2	C8	H11	111.017
C2	C8	H14	109.917	C2	C8	H16	111.699
C3	C2	C7	110.081	C3	C2	C8	110.081
H5	C4	H9	108.150	H5	C4	H10	108.150
H6	C3	H17	108.177	H6	C3	H18	108.177
C7	C2	C8	110.701	H9	C4	H10	109.737
H11	C8	H14	108.399	H11	C8	H16	108.331
H12	C7	H13	108.399	H12	C7	H15	108.331
H13	C7	H15	107.348	H14	C8	H16	107.348
H17	C3	H18	108.376

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	S	0.101
2	C	-0.135
3	C	-0.488
4	C	-0.654
5	H	0.204
6	H	0.165
7	C	-0.471
8	C	-0.471
9	H	0.193
10	H	0.193
11	H	0.178
12	H	0.178
13	H	0.162
14	H	0.162
15	H	0.162
16	H	0.162
17	H	0.179
18	H	0.179

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

	x	y	z	Total
	1.535	0.689	0.000	1.682
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.491	-2.745	0.000
y	-2.745	-44.128	0.000
z	0.000	0.000	-47.690

Traceless
	x	y	z
x	-1.582	-2.745	0.000
y	-2.745	3.463	0.000
z	0.000	0.000	-1.880

Polar
3z²-r²	-3.761
x²-y²	-3.363
xy	-2.745
xz	0.000
yz	0.000

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

	x	y	z
x	9.938	-0.313	0.000
y	-0.313	12.097	0.000
z	0.000	0.000	9.034

<r²> (average value of r²) Å²

<r²>	223.572
(<r²>)^1/2	14.952

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

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

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