CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-595.861417
Energy at 298.15K	-595.874138
Nuclear repulsion energy	312.938721

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3034	20.78
2	A	3130	3021	18.26
3	A	3117	3008	52.05
4	A	3054	2947	21.63
5	A	3051	2944	8.99
6	A	3045	2939	31.28
7	A	3040	2934	26.81
8	A	1477	1425	4.37
9	A	1474	1422	6.14
10	A	1468	1416	10.98
11	A	1460	1409	1.11
12	A	1393	1344	3.54
13	A	1387	1339	1.31
14	A	1277	1233	21.29
15	A	1272	1227	20.09
16	A	1174	1133	9.24
17	A	1091	1053	18.59
18	A	1047	1010	3.32
19	A	1000	965	4.55
20	A	908	876	1.10
21	A	699	675	0.64
22	A	618	596	1.98
23	A	463	447	1.67
24	A	365	353	0.06
25	A	287	277	0.81
26	A	255	246	0.14
27	A	156	150	0.24
28	A	3142	3032	7.11
29	A	3138	3029	28.92
30	A	3113	3004	1.07
31	A	3105	2996	5.65
32	A	3036	2930	19.36
33	A	1462	1411	2.40
34	A	1458	1407	7.05
35	A	1451	1400	0.80
36	A	1378	1329	7.97
37	A	1323	1277	0.88
38	A	1252	1208	0.20
39	A	1139	1099	1.73
40	A	1026	990	0.00
41	A	950	917	0.08
42	A	921	889	1.19
43	A	790	762	4.04
44	A	321	310	1.82
45	A	249	240	0.04
46	A	231	223	0.00
47	A	71	68	1.32
48	A	47	46	0.56

Unscaled Zero Point Vibrational Energy (zpe) 35226.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33993.7 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/cc-pVDZ

A	B	C
0.15656	0.05140	0.05005

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.728	0.760	0.000
C2	1.474	-0.103	0.000
C3	-1.470	-1.054	1.270
C4	-1.470	-1.054	-1.270
S5	0.000	0.982	0.000
C6	-1.406	-0.211	0.000
H7	3.629	0.126	0.000
H8	-2.262	0.487	0.000
H9	-1.449	-0.422	2.170
H10	-1.449	-0.422	-2.170
H11	2.767	1.407	0.891
H12	2.767	1.407	-0.891
H13	1.455	-0.750	-0.892
H14	1.455	-0.750	0.892
H15	-2.397	-1.652	1.286
H16	-2.397	-1.652	-1.286
H17	-0.627	-1.761	1.327
H18	-0.627	-1.761	-1.327

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5230	4.7465	4.7465	2.7373	4.2471	1.1015	4.9979	4.8536	4.8536	1.1013	1.1013	2.1670	2.1670	5.8088	5.8088	4.4014	4.4014
C2	1.5230		3.3439	3.3439	1.8299	2.8820	2.1670	3.7821	3.6542	3.6542	2.1788	2.1788	1.1018	1.1018	4.3630	4.3630	2.9868	2.9868
C3	4.7465	3.3439		2.5396	2.8137	1.5256	5.3850	2.1481	1.0997	3.4971	4.9149	5.3553	3.6501	2.9654	1.1033	2.7837	1.1019	2.8207
C4	4.7465	3.3439	2.5396		2.8137	1.5256	5.3850	2.1481	3.4971	1.0997	5.3553	4.9149	2.9654	3.6501	2.7837	1.1033	2.8207	1.1019
S5	2.7373	1.8299	2.8137	2.8137		1.8438	3.7282	2.3156	2.9630	2.9630	2.9382	2.9382	2.4314	2.4314	3.7861	3.7861	3.1105	3.1105
C6	4.2471	2.8820	1.5256	1.5256	1.8438		5.0461	1.1042	2.1805	2.1805	4.5640	4.5640	3.0456	3.0456	2.1707	2.1707	2.1846	2.1846
H7	1.1015	2.1670	5.3850	5.3850	3.7282	5.0461		5.9018	5.5490	5.5490	1.7823	1.7823	2.5067	2.5067	6.4126	6.4126	4.8400	4.8400
H8	4.9979	3.7821	2.1481	2.1481	2.3156	1.1042	5.9018		2.4891	2.4891	5.1901	5.1901	4.0182	4.0182	2.4992	2.4992	3.0804	3.0804
H9	4.8536	3.6542	1.0997	3.4971	2.9630	2.1805	5.5490	2.4891		4.3395	4.7710	5.5219	4.2329	3.1903	1.7864	3.7885	1.7826	3.8339
H10	4.8536	3.6542	3.4971	1.0997	2.9630	2.1805	5.5490	2.4891	4.3395		5.5219	4.7710	3.1903	4.2329	3.7885	1.7864	3.8339	1.7826
H11	1.1013	2.1788	4.9149	5.3553	2.9382	4.5640	1.7823	5.1901	4.7710	5.5219		1.7810	3.0903	2.5246	6.0154	6.3849	4.6631	5.1452
H12	1.1013	2.1788	5.3553	4.9149	2.9382	4.5640	1.7823	5.1901	5.5219	4.7710	1.7810		2.5246	3.0903	6.3849	6.0154	5.1452	4.6631
H13	2.1670	1.1018	3.6501	2.9654	2.4314	3.0456	2.5067	4.0182	4.2329	3.1903	3.0903	2.5246		1.7836	4.5165	3.9764	3.2065	2.3551
H14	2.1670	1.1018	2.9654	3.6501	2.4314	3.0456	2.5067	4.0182	3.1903	4.2329	2.5246	3.0903	1.7836		3.9764	4.5165	2.3551	3.2065
H15	5.8088	4.3630	1.1033	2.7837	3.7861	2.1707	6.4126	2.4992	1.7864	3.7885	6.0154	6.3849	4.5165	3.9764		2.5721	1.7744	3.1586
H16	5.8088	4.3630	2.7837	1.1033	3.7861	2.1707	6.4126	2.4992	3.7885	1.7864	6.3849	6.0154	3.9764	4.5165	2.5721		3.1586	1.7744
H17	4.4014	2.9868	1.1019	2.8207	3.1105	2.1846	4.8400	3.0804	1.7826	3.8339	4.6631	5.1452	3.2065	2.3551	1.7744	3.1586		2.6549
H18	4.4014	2.9868	2.8207	1.1019	3.1105	2.1846	4.8400	3.0804	3.8339	1.7826	5.1452	4.6631	2.3551	3.2065	3.1586	1.7744	2.6549

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	109.110	C1	C2	H13	110.266
C1	C2	H14	110.266	C2	C1	H7	110.278
C2	C1	H11	111.236	C2	C1	H12	111.236
C2	S5	C6	103.348	C3	C6	C4	112.682
C3	C6	S5	112.910	C3	C6	H8	108.472
C4	C6	S5	112.910	C4	C6	H8	108.472
S5	C2	H13	109.555	S5	C2	H14	109.555
S5	C6	H8	100.517	C6	C3	H9	111.282
C6	C3	H15	110.292	C6	C3	H17	111.474
C6	C4	H10	111.282	C6	C4	H16	110.292
C6	C4	H18	111.474	H7	C1	H11	108.020
H7	C1	H12	108.020	H9	C3	H15	108.366
H9	C3	H17	108.127	H10	C4	H16	108.366
H10	C4	H18	108.127	H11	C1	H12	107.923
H13	C2	H14	108.074	H15	C3	H17	107.148
H16	C4	H18	107.148

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.077
2	C	-0.194
3	C	-0.025
4	C	-0.025
5	S	-0.059
6	C	-0.264
7	H	0.047
8	H	0.063
9	H	0.051
10	H	0.051
11	H	0.058
12	H	0.058
13	H	0.072
14	H	0.072
15	H	0.043
16	H	0.043
17	H	0.044
18	H	0.044

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

	x	y	z	Total
	0.022	-1.578	0.000	1.578
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.710	0.139	0.000
y	0.139	-48.768	0.000
z	0.000	0.000	-47.759

Traceless
	x	y	z
x	5.553	0.139	0.000
y	0.139	-3.533	0.000
z	0.000	0.000	-2.020

Polar
3z²-r²	-4.040
x²-y²	6.058
xy	0.139
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>	267.461
(<r²>)^1/2	16.354

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

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

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