CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-595.955758
Energy at 298.15K	-595.968458
Nuclear repulsion energy	311.991030

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3004	29.26
2	A	3121	2989	26.39
3	A	3109	2978	64.49
4	A	3063	2934	24.49
5	A	3054	2926	26.40
6	A	3054	2926	10.48
7	A	3047	2919	30.87
8	A	1538	1474	3.89
9	A	1535	1470	3.95
10	A	1531	1466	11.27
11	A	1518	1454	2.44
12	A	1447	1386	2.29
13	A	1440	1379	1.33
14	A	1317	1262	29.57
15	A	1311	1256	17.86
16	A	1197	1147	7.90
17	A	1110	1063	23.07
18	A	1063	1018	0.45
19	A	999	958	3.47
20	A	897	859	1.30
21	A	687	658	1.03
22	A	606	580	2.65
23	A	466	446	1.61
24	A	370	354	0.11
25	A	289	276	0.99
26	A	255	244	0.17
27	A	157	151	0.23
28	A	3135	3003	2.38
29	A	3133	3002	48.12
30	A	3106	2976	6.29
31	A	3100	2970	0.39
32	A	3042	2914	16.37
33	A	1524	1460	1.92
34	A	1522	1458	6.16
35	A	1514	1451	0.54
36	A	1428	1368	5.45
37	A	1353	1296	1.35
38	A	1284	1230	0.13
39	A	1137	1089	1.35
40	A	1058	1014	0.14
41	A	964	924	0.17
42	A	942	903	1.14
43	A	804	770	4.04
44	A	321	308	1.60
45	A	249	239	0.04
46	A	236	226	0.04
47	A	70	67	1.62
48	A	41	39	0.47

Unscaled Zero Point Vibrational Energy (zpe) 35637.3 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 34140.6 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 B3LYPultrafine/6-31G*

A	B	C
0.15549	0.05092	0.04964

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.682	0.954	0.000
C2	1.484	0.002	0.000
C3	-1.397	-1.162	1.273
C4	-1.397	-1.162	-1.273
S5	-0.071	0.986	0.000
C6	-1.397	-0.310	0.000
H7	3.617	0.382	0.000
H8	-2.301	0.313	0.000
H9	-1.434	-0.537	2.170
H10	-1.434	-0.537	-2.170
H11	2.677	1.597	0.886
H12	2.677	1.597	-0.886
H13	1.512	-0.640	-0.887
H14	1.512	-0.640	0.887
H15	-2.269	-1.830	1.281
H16	-2.269	-1.830	-1.281
H17	-0.503	-1.794	1.334
H18	-0.503	-1.794	-1.334

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5297	4.7682	4.7682	2.7526	4.2701	1.0961	5.0235	4.8857	4.8857	1.0951	1.0951	2.1661	2.1661	5.8219	5.8219	4.4124	4.4124
C2	1.5297		3.3584	3.3584	1.8401	2.8980	2.1662	3.7975	3.6762	3.6762	2.1799	2.1799	1.0949	1.0949	4.3680	4.3680	2.9920	2.9920
C3	4.7682	3.3584		2.5465	2.8282	1.5323	5.3986	2.1480	1.0940	3.4997	4.9359	5.3737	3.6612	2.9814	1.0977	2.7800	1.0960	2.8273
C4	4.7682	3.3584	2.5465		2.8282	1.5323	5.3986	2.1480	3.4997	1.0940	5.3737	4.9359	2.9814	3.6612	2.7800	1.0977	2.8273	1.0960
S5	2.7526	1.8401	2.8282	2.8282		1.8548	3.7367	2.3296	2.9811	2.9811	2.9510	2.9510	2.4365	2.4365	3.7951	3.7951	3.1136	3.1136
C6	4.2701	2.8980	1.5323	1.5323	1.8548		5.0614	1.0973	2.1819	2.1819	4.5848	4.5848	3.0595	3.0595	2.1703	2.1703	2.1861	2.1861
H7	1.0961	2.1662	5.3986	5.3986	3.7367	5.0614		5.9179	5.5734	5.5734	1.7734	1.7734	2.5014	2.5014	6.4164	6.4164	4.8460	4.8460
H8	5.0235	3.7975	2.1480	2.1480	2.3296	1.0973	5.9179		2.4861	2.4861	5.2166	5.2166	4.0291	4.0291	2.4963	2.4963	3.0735	3.0735
H9	4.8857	3.6762	1.0940	3.4997	2.9811	2.1819	5.5734	2.4861		4.3396	4.8065	5.5492	4.2468	3.2155	1.7772	3.7783	1.7737	3.8367
H10	4.8857	3.6762	3.4997	1.0940	2.9811	2.1819	5.5734	2.4861	4.3396		5.5492	4.8065	3.2155	4.2468	3.7783	1.7772	3.8367	1.7737
H11	1.0951	2.1799	4.9359	5.3737	2.9510	4.5848	1.7734	5.2166	4.8065	5.5492		1.7725	3.0825	2.5216	6.0298	6.3953	4.6701	5.1515
H12	1.0951	2.1799	5.3737	4.9359	2.9510	4.5848	1.7734	5.2166	5.5492	4.8065	1.7725		2.5216	3.0825	6.3953	6.0298	5.1515	4.6701
H13	2.1661	1.0949	3.6612	2.9814	2.4365	3.0595	2.5014	4.0291	4.2468	3.2155	3.0825	2.5216		1.7733	4.5180	3.9836	3.2131	2.3652
H14	2.1661	1.0949	2.9814	3.6612	2.4365	3.0595	2.5014	4.0291	3.2155	4.2468	2.5216	3.0825	1.7733		3.9836	4.5180	2.3652	3.2131
H15	5.8219	4.3680	1.0977	2.7800	3.7951	2.1703	6.4164	2.4963	1.7772	3.7783	6.0298	6.3953	4.5180	3.9836		2.5618	1.7668	3.1550
H16	5.8219	4.3680	2.7800	1.0977	3.7951	2.1703	6.4164	2.4963	3.7783	1.7772	6.3953	6.0298	3.9836	4.5180	2.5618		3.1550	1.7668
H17	4.4124	2.9920	1.0960	2.8273	3.1136	2.1861	4.8460	3.0735	1.7737	3.8367	4.6701	5.1515	3.2131	2.3652	1.7668	3.1550		2.6672
H18	4.4124	2.9920	2.8273	1.0960	3.1136	2.1861	4.8460	3.0735	3.8367	1.7737	5.1515	4.6701	2.3652	3.2131	3.1550	1.7668	2.6672

picture of Propane, 2-(ethylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S5	109.195	C1	C2	H13	110.138
C1	C2	H14	110.138	C2	C1	H7	110.080
C2	C1	H11	111.229	C2	C1	H12	111.229
C2	S5	C6	103.318	C3	C6	C4	112.390
C3	C6	S5	112.884	C3	C6	H8	108.403
C4	C6	S5	112.884	C4	C6	H8	108.403
S5	C2	H13	109.602	S5	C2	H14	109.602
S5	C6	H8	101.087	C6	C3	H9	111.269
C6	C3	H15	110.118	C6	C3	H17	111.479
C6	C4	H10	111.269	C6	C4	H16	110.118
C6	C4	H18	111.479	H7	C1	H11	108.067
H7	C1	H12	108.067	H9	C3	H15	108.368
H9	C3	H17	108.173	H10	C4	H16	108.368
H10	C4	H18	108.173	H11	C1	H12	108.050
H13	C2	H14	108.152	H15	C3	H17	107.292
H16	C4	H18	107.292

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.453
2	C	-0.397
3	C	-0.437
4	C	-0.437
5	S	0.069
6	C	-0.234
7	H	0.150
8	H	0.166
9	H	0.162
10	H	0.162
11	H	0.164
12	H	0.164
13	H	0.167
14	H	0.167
15	H	0.145
16	H	0.145
17	H	0.147
18	H	0.147

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

	x	y	z	Total
	0.162	-1.704	0.000	1.711
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.706	0.598	0.000
y	0.598	-49.025	0.000
z	0.000	0.000	-47.910

Traceless
	x	y	z
x	5.761	0.598	0.000
y	0.598	-3.718	0.000
z	0.000	0.000	-2.044

Polar
3z²-r²	-4.088
x²-y²	6.319
xy	0.598
xz	0.000
yz	0.000

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

	x	y	z
x	12.485	1.282	0.000
y	1.282	10.085	0.000
z	0.000	0.000	9.116

<r²> (average value of r²) Å²

<r²>	269.387
(<r²>)^1/2	16.413

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

using model chemistry: B3LYPultrafine/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-(ethylthio)-)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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