CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-595.899467
Energy at 298.15K	-595.912242
Nuclear repulsion energy	324.818439

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3023	11.00
2	A	3125	3009	33.74
3	A	3109	2993	38.37
4	A	3100	2985	41.83
5	A	3049	2935	30.23
6	A	3039	2926	38.45
7	A	3033	2920	28.38
8	A	1532	1475	12.19
9	A	1515	1459	14.47
10	A	1500	1444	3.47
11	A	1493	1437	7.47
12	A	1437	1384	3.62
13	A	1408	1356	12.26
14	A	1376	1325	2.45
15	A	1253	1206	0.55
16	A	1201	1156	47.56
17	A	1055	1016	4.59
18	A	983	946	10.28
19	A	950	915	1.07
20	A	827	796	0.30
21	A	732	705	0.53
22	A	588	566	3.86
23	A	421	405	0.01
24	A	364	350	0.55
25	A	321	309	0.07
26	A	282	272	0.03
27	A	220	212	0.42
28	A	3133	3016	11.75
29	A	3124	3007	38.49
30	A	3120	3003	2.52
31	A	3096	2980	2.94
32	A	3029	2916	21.88
33	A	1518	1461	3.24
34	A	1499	1443	5.70
35	A	1490	1434	5.42
36	A	1480	1425	4.91
37	A	1408	1356	12.32
38	A	1249	1202	3.57
39	A	1045	1006	0.20
40	A	987	950	6.76
41	A	969	933	0.04
42	A	941	906	0.33
43	A	400	385	0.17
44	A	305	294	0.48
45	A	281	271	0.05
46	A	237	229	0.01
47	A	177	170	0.94
48	A	51	49	2.12

Unscaled Zero Point Vibrational Energy (zpe) 35295.3 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 33978.8 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 B3PW91/6-311G*

A	B	C
0.12533	0.07045	0.06502

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.733	-1.023	0.000
C2	0.000	0.682	0.000
C3	-1.218	1.607	0.000
C4	0.715	-2.113	0.000
H5	0.320	-3.130	0.000
H6	-0.891	2.652	0.000
C7	0.835	0.914	1.258
C8	0.835	0.914	-1.258
H9	1.328	-1.987	0.894
H10	1.328	-1.987	-0.894
H11	0.243	0.746	-2.161
H12	0.243	0.746	2.161
H13	1.206	1.945	1.279
H14	1.206	1.945	-1.279
H15	1.708	0.257	1.297
H16	1.708	0.257	-1.297
H17	-1.839	1.448	-0.886
H18	-1.839	1.448	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		1.8550	2.6738	1.8123	2.3560	3.6779	2.7907	2.7907	2.4447	2.4447	2.9579	2.9579	3.7685	3.7685	3.0456	3.0456	2.8480	2.8480
C2	1.8550		1.5295	2.8846	3.8254	2.1625	1.5272	1.5272	3.1125	3.1125	2.1753	2.1753	2.1649	2.1649	2.1861	2.1861	2.1803	2.1803
C3	2.6738	1.5295		4.1920	4.9806	1.0949	2.5051	2.5051	4.4945	4.4945	2.7466	2.7466	2.7614	2.7614	3.4734	3.4734	1.0934	1.0934
C4	1.8123	2.8846	4.1920		1.0915	5.0283	3.2799	3.2799	1.0913	1.0913	3.6147	3.6147	4.2832	4.2832	2.8783	2.8783	4.4706	4.4706
H5	2.3560	3.8254	4.9806	1.0915		5.9078	4.2665	4.2665	1.7669	1.7669	4.4388	4.4388	5.3088	5.3088	3.8838	3.8838	5.1386	5.1386
H6	3.6779	2.1625	1.0949	5.0283	5.9078		2.7535	2.7535	5.2201	5.2201	3.0963	3.0963	2.5560	2.5560	3.7647	3.7647	1.7699	1.7699
C7	2.7907	1.5272	2.5051	3.2799	4.2665	2.7535		2.5152	2.9654	3.6457	3.4732	1.0926	1.0963	2.7633	1.0934	2.7781	3.4682	2.7520
C8	2.7907	1.5272	2.5051	3.2799	4.2665	2.7535	2.5152		3.6457	2.9654	1.0926	3.4732	2.7633	1.0963	2.7781	1.0934	2.7520	3.4682
H9	2.4447	3.1125	4.4945	1.0913	1.7669	5.2201	2.9654	3.6457		1.7881	4.2406	3.2023	3.9535	4.4949	2.3119	3.1594	5.0000	4.6725
H10	2.4447	3.1125	4.4945	1.0913	1.7669	5.2201	3.6457	2.9654	1.7881		3.2023	4.2406	4.4949	3.9535	3.1594	2.3119	4.6725	5.0000
H11	2.9579	2.1753	2.7466	3.6147	4.4388	3.0963	3.4732	1.0926	4.2406	3.2023		4.3215	3.7678	1.7726	3.7866	1.7699	2.5405	3.7561
H12	2.9579	2.1753	2.7466	3.6147	4.4388	3.0963	1.0926	3.4732	3.2023	4.2406	4.3215		1.7726	3.7678	1.7699	3.7866	3.7561	2.5405
H13	3.7685	2.1649	2.7614	4.2832	5.3088	2.5560	1.0963	2.7633	3.9535	4.4949	3.7678	1.7726		2.5580	1.7614	3.1202	3.7690	3.1104
H14	3.7685	2.1649	2.7614	4.2832	5.3088	2.5560	2.7633	1.0963	4.4949	3.9535	1.7726	3.7678	2.5580		3.1202	1.7614	3.1104	3.7690
H15	3.0456	2.1861	3.4734	2.8783	3.8838	3.7647	1.0934	2.7781	2.3119	3.1594	3.7866	1.7699	1.7614	3.1202		2.5931	4.3316	3.7643
H16	3.0456	2.1861	3.4734	2.8783	3.8838	3.7647	2.7781	1.0934	3.1594	2.3119	1.7699	3.7866	3.1202	1.7614	2.5931		3.7643	4.3316
H17	2.8480	2.1803	1.0934	4.4706	5.1386	1.7699	3.4682	2.7520	5.0000	4.6725	2.5405	3.7561	3.7690	3.1104	4.3316	3.7643		1.7711
H18	2.8480	2.1803	1.0934	4.4706	5.1386	1.7699	2.7520	3.4682	4.6725	5.0000	3.7561	2.5405	3.1104	3.7690	3.7643	4.3316	1.7711

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	103.961	S1	C2	C7	110.831
S1	C2	C8	110.831	S1	C4	H5	105.771
S1	C4	H9	112.309	S1	C4	H10	112.309
C2	S1	C4	103.728	C2	C3	H6	109.868
C2	C3	H17	111.374	C2	C3	H18	111.374
C2	C7	H12	111.178	C2	C7	H13	110.130
C2	C7	H15	111.998	C2	C8	H11	111.178
C2	C8	H14	110.130	C2	C8	H16	111.998
C3	C2	C7	110.077	C3	C2	C8	110.077
H5	C4	H9	108.087	H5	C4	H10	108.087
H6	C3	H17	107.959	H6	C3	H18	107.959
C7	C2	C8	110.863	H9	C4	H10	110.019
H11	C8	H14	108.152	H11	C8	H16	108.115
H12	C7	H13	108.152	H12	C7	H15	108.115
H13	C7	H15	107.101	H14	C8	H16	107.101
H17	C3	H18	108.178

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	S	0.136
2	C	-0.294
3	C	-0.639
4	C	-0.828
5	H	0.256
6	H	0.225
7	C	-0.603
8	C	-0.603
9	H	0.249
10	H	0.249
11	H	0.242
12	H	0.242
13	H	0.219
14	H	0.219
15	H	0.224
16	H	0.224
17	H	0.241
18	H	0.241

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

	x	y	z	Total
	1.596	0.658	0.000	1.727
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.647	-2.664	0.000
y	-2.664	-44.693	0.000
z	0.000	0.000	-48.656

Traceless
	x	y	z
x	-1.973	-2.664	0.000
y	-2.664	3.959	0.000
z	0.000	0.000	-1.986

Polar
3z²-r²	-3.972
x²-y²	-3.955
xy	-2.664
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	226.206
(<r²>)^1/2	15.040

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

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