CCCBDB calculation results Page

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

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-593.856805
Energy at 298.15K	-593.870032
Nuclear repulsion energy	324.989683

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 HF/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3294	2973	15.66
2	A	3273	2954	42.96
3	A	3256	2939	72.54
4	A	3248	2931	27.77
5	A	3208	2896	25.76
6	A	3190	2880	45.33
7	A	3181	2872	25.99
8	A	1647	1487	7.16
9	A	1633	1474	8.96
10	A	1619	1462	2.35
11	A	1615	1457	5.71
12	A	1568	1416	1.78
13	A	1540	1390	4.70
14	A	1499	1353	4.12
15	A	1355	1223	0.18
16	A	1317	1189	46.55
17	A	1147	1036	3.55
18	A	1071	966	7.30
19	A	1016	917	0.73
20	A	885	799	1.70
21	A	790	713	1.21
22	A	635	573	5.60
23	A	451	407	0.11
24	A	394	356	0.52
25	A	345	311	0.09
26	A	298	269	0.01
27	A	234	211	0.39
28	A	3298	2977	16.38
29	A	3271	2952	47.03
30	A	3265	2947	3.47
31	A	3243	2927	2.72
32	A	3179	2869	21.58
33	A	1634	1475	2.08
34	A	1618	1460	2.02
35	A	1610	1453	2.61
36	A	1599	1443	5.33
37	A	1539	1389	5.69
38	A	1350	1218	2.80
39	A	1136	1025	0.00
40	A	1066	962	1.73
41	A	1052	950	0.00
42	A	1011	912	0.19
43	A	432	390	0.41
44	A	329	297	0.62
45	A	298	269	0.12
46	A	250	226	0.07
47	A	189	170	0.81
48	A	53	48	2.47

Unscaled Zero Point Vibrational Energy (zpe) 37563.6 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 33904.9 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 HF/6-31G**

A	B	C
0.12599	0.07001	0.06473

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

Geometric Data calculated at HF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.731	-1.019	0.000
C2	0.000	0.676	0.000
C3	-1.212	1.617	0.000
C4	0.694	-2.135	0.000
H5	0.286	-3.138	0.000
H6	-0.873	2.649	0.000
C7	0.841	0.918	1.258
C8	0.841	0.918	-1.258
H9	1.305	-2.016	0.885
H10	1.305	-2.016	-0.885
H11	0.259	0.747	-2.156
H12	0.259	0.747	2.156
H13	1.196	1.946	1.271
H14	1.196	1.946	-1.271
H15	1.713	0.274	1.290
H16	1.713	0.274	-1.290
H17	-1.828	1.465	-0.879
H18	-1.828	1.465	0.879

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8455	2.6797	1.8099	2.3497	3.6711	2.7936	2.7936	2.4332	2.4332	2.9573	2.9573	3.7570	3.7570	3.0511	3.0511	2.8542	2.8542
C2	1.8455		1.5344	2.8952	3.8240	2.1581	1.5323	1.5323	3.1197	3.1197	2.1726	2.1726	2.1581	2.1581	2.1818	2.1818	2.1768	2.1768
C3	2.6797	1.5344		4.2085	4.9849	1.0862	2.5068	2.5068	4.5074	4.5074	2.7509	2.7509	2.7417	2.7417	3.4673	3.4673	1.0847	1.0847
C4	1.8099	2.8952	4.2085		1.0828	5.0346	3.3052	3.3052	1.0818	1.0818	3.6254	3.6254	4.3033	4.3033	2.9167	2.9167	4.4827	4.4827
H5	2.3497	3.8240	4.9849	1.0828		5.9018	4.2823	4.2823	1.7549	1.7549	4.4429	4.4429	5.3182	5.3182	3.9171	3.9171	5.1403	5.1403
H6	3.6711	2.1581	1.0862	5.0346	5.9018		2.7418	2.7418	5.2243	5.2243	3.0900	3.0900	2.5277	2.5277	3.7408	3.7408	1.7576	1.7576
C7	2.7936	1.5323	2.5068	3.3052	4.2823	2.7418		2.5154	2.9939	3.6630	3.4671	1.0840	1.0872	2.7524	1.0845	2.7686	3.4628	2.7511
C8	2.7936	1.5323	2.5068	3.3052	4.2823	2.7418	2.5154		3.6630	2.9939	1.0840	3.4671	2.7524	1.0872	2.7686	1.0845	2.7511	3.4628
H9	2.4332	3.1197	4.5074	1.0818	1.7549	5.2243	2.9939	3.6630		1.7707	4.2401	3.2161	3.9822	4.5121	2.3617	3.1852	5.0046	4.6832
H10	2.4332	3.1197	4.5074	1.0818	1.7549	5.2243	3.6630	2.9939	1.7707		3.2161	4.2401	4.5121	3.9822	3.1852	2.3617	4.6832	5.0046
H11	2.9573	2.1726	2.7509	3.6254	4.4429	3.0900	3.4671	1.0840	4.2401	3.2161		4.3118	3.7493	1.7600	3.7699	1.7576	2.5500	3.7527
H12	2.9573	2.1726	2.7509	3.6254	4.4429	3.0900	1.0840	3.4671	3.2161	4.2401	4.3118		1.7600	3.7493	1.7576	3.7699	3.7527	2.5500
H13	3.7570	2.1581	2.7417	4.3033	5.3182	2.5277	1.0872	2.7524	3.9822	4.5121	3.7493	1.7600		2.5417	1.7498	3.1014	3.7414	3.0870
H14	3.7570	2.1581	2.7417	4.3033	5.3182	2.5277	2.7524	1.0872	4.5121	3.9822	1.7600	3.7493	2.5417		3.1014	1.7498	3.0870	3.7414
H15	3.0511	2.1818	3.4673	2.9167	3.9171	3.7408	1.0845	2.7686	2.3617	3.1852	3.7699	1.7576	1.7498	3.1014		2.5797	4.3203	3.7590
H16	3.0511	2.1818	3.4673	2.9167	3.9171	3.7408	2.7686	1.0845	3.1852	2.3617	1.7576	3.7699	3.1014	1.7498	2.5797		3.7590	4.3203
H17	2.8542	2.1768	1.0847	4.4827	5.1403	1.7576	3.4628	2.7511	5.0046	4.6832	2.5500	3.7527	3.7414	3.0870	4.3203	3.7590		1.7581
H18	2.8542	2.1768	1.0847	4.4827	5.1403	1.7576	2.7511	3.4628	4.6832	5.0046	3.7527	2.5500	3.0870	3.7414	3.7590	4.3203	1.7581

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	104.530	S1	C2	C7	111.254
S1	C2	C8	111.254	S1	C4	H5	105.885
S1	C4	H9	112.111	S1	C4	H10	112.111
C2	S1	C4	104.746	C2	C3	H6	109.693
C2	C3	H17	111.271	C2	C3	H18	111.271
C2	C7	H12	111.124	C2	C7	H13	109.777
C2	C7	H15	111.835	C2	C8	H11	111.124
C2	C8	H14	109.777	C2	C8	H16	111.835
C3	C2	C7	109.656	C3	C2	C8	109.656
H5	C4	H9	108.335	H5	C4	H10	108.335
H6	C3	H17	108.113	H6	C3	H18	108.113
C7	C2	C8	110.331	H9	C4	H10	109.853
H11	C8	H14	108.314	H11	C8	H16	108.291
H12	C7	H13	108.314	H12	C7	H15	108.291
H13	C7	H15	107.361	H14	C8	H16	107.361
H17	C3	H18	108.270

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	S	0.113	-0.412
2	C	-0.214	0.504
3	C	-0.323	-0.264
4	C	-0.498	-0.011
5	H	0.151	0.105
6	H	0.117	0.059
7	C	-0.303	-0.253
8	C	-0.303	-0.253
9	H	0.141	0.023
10	H	0.141	0.023
11	H	0.131	0.049
12	H	0.131	0.049
13	H	0.114	0.045
14	H	0.114	0.045
15	H	0.113	0.074
16	H	0.113	0.074
17	H	0.132	0.072
18	H	0.132	0.072

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

	x	y	z	Total
	1.674	0.671	0.000	1.804
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.902	-2.734	0.000
y	-2.734	-44.925	0.000
z	0.000	0.000	-48.679

Traceless
	x	y	z
x	-2.100	-2.734	0.000
y	-2.734	3.865	0.000
z	0.000	0.000	-1.765

Polar
3z²-r²	-3.530
x²-y²	-3.976
xy	-2.734
xz	0.000
yz	0.000

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

	x	y	z
x	9.650	-0.242	0.000
y	-0.242	11.856	0.000
z	0.000	0.000	8.814

<r²> (average value of r²) Å²

<r²>	226.775
(<r²>)^1/2	15.059

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

using model chemistry: HF/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: HF/6-31G**

States and conformations

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