CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-595.805703
Energy at 298.15K	-595.818111
Nuclear repulsion energy	295.060133

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3040	3016	27.17
2	A'	3037	3013	38.67
3	A'	2975	2952	28.61
4	A'	2970	2947	52.28
5	A'	2966	2943	28.97
6	A'	2965	2942	20.25
7	A'	2955	2932	15.23
8	A'	1487	1476	1.79
9	A'	1484	1472	1.23
10	A'	1471	1460	0.47
11	A'	1466	1454	1.76
12	A'	1457	1446	9.21
13	A'	1389	1378	0.67
14	A'	1385	1375	0.68
15	A'	1340	1330	0.62
16	A'	1272	1262	20.99
17	A'	1223	1214	53.00
18	A'	1087	1079	2.49
19	A'	1036	1028	5.29
20	A'	1008	1000	0.14
21	A'	960	953	4.18
22	A'	878	871	2.03
23	A'	717	712	2.70
24	A'	641	636	1.82
25	A'	369	366	0.41
26	A'	285	282	0.69
27	A'	264	262	0.85
28	A'	101	100	0.32
29	A"	3052	3029	31.73
30	A"	3034	3010	66.93
31	A"	3011	2988	0.74
32	A"	3007	2984	25.85
33	A"	2990	2967	0.91
34	A"	1479	1467	5.03
35	A"	1470	1459	5.55
36	A"	1293	1283	0.14
37	A"	1236	1226	0.02
38	A"	1213	1203	0.00
39	A"	1040	1032	1.20
40	A"	1011	1003	0.09
41	A"	852	845	0.09
42	A"	775	769	4.93
43	A"	736	731	3.12
44	A"	242	240	0.02
45	A"	238	236	0.07
46	A"	112	112	0.87
47	A"	62	62	0.38
48	A"	39	38	0.26

Unscaled Zero Point Vibrational Energy (zpe) 34557.0 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 34290.9 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 BLYP/6-31G**

A	B	C
0.37327	0.03295	0.03117

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.428	2.295	0.000
H2	3.529	2.265	0.000
H3	2.103	2.854	0.891
H4	2.103	2.854	-0.891
C5	1.862	0.865	0.000
H6	2.200	0.313	-0.892
H7	2.200	0.313	0.892
S8	0.000	0.908	0.000
C9	-0.353	-0.918	0.000
H10	0.115	-1.368	-0.892
H11	0.115	-1.368	0.892
C12	-1.872	-1.180	0.000
H13	-2.325	-0.700	0.884
H14	-2.325	-0.700	-0.884
C15	-2.205	-2.688	0.000
H16	-1.792	-3.191	-0.890
H17	-1.792	-3.191	0.890
H18	-3.294	-2.851	0.000

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
C1		1.1021	1.1010	1.1010	1.5377	2.1853	2.1853	2.7960	4.2491	4.4224	4.4224	5.5286	5.6863	5.6863	6.8038	6.9778	6.9778	7.6953
H2	1.1021		1.7822	1.7822	2.1774	2.5245	2.5245	3.7813	5.0203	5.0644	5.0644	6.4066	6.6212	6.6212	7.5772	7.6728	7.6728	8.5282
H3	1.1010	1.7822		1.7824	2.1925	3.1057	2.5427	3.0004	4.5882	4.9952	4.6659	5.7330	5.6770	5.9482	7.0755	7.4080	7.1907	7.9033
H4	1.1010	1.7822	1.7824		2.1925	2.5427	3.1057	3.0004	4.5882	4.6659	4.9952	5.7330	5.9482	5.6770	7.0755	7.1907	7.4080	7.9033
C5	1.5377	2.1774	2.1925	2.1925		1.1025	1.1025	1.8620	2.8431	2.9717	2.9717	4.2571	4.5557	4.5557	5.4001	5.5308	5.5308	6.3552
H6	2.1853	2.5245	3.1057	2.5427	1.1025		1.7843	2.4475	2.9712	2.6777	3.2179	4.4280	4.9652	4.6366	5.4041	5.3113	5.6024	6.4024
H7	2.1853	2.5245	2.5427	3.1057	1.1025	1.7843		2.4475	2.9712	3.2179	2.6777	4.4280	4.6366	4.9652	5.4041	5.6024	5.3113	6.4024
S8	2.7960	3.7813	3.0004	3.0004	1.8620	2.4475	2.4475		1.8600	2.4472	2.4472	2.8046	2.9614	2.9614	4.2183	4.5611	4.5611	4.9979
C9	4.2491	5.0203	4.5882	4.5882	2.8431	2.9712	2.9712	1.8600		1.1034	1.1034	1.5417	2.1722	2.1722	2.5618	2.8334	2.8334	3.5195
H10	4.4224	5.0644	4.9952	4.6659	2.9717	2.6777	3.2179	2.4472	1.1034		1.7848	2.1866	3.0914	2.5299	2.8148	2.6383	3.1841	3.8237
H11	4.4224	5.0644	4.6659	4.9952	2.9717	3.2179	2.6777	2.4472	1.1034	1.7848		2.1866	2.5299	3.0914	2.8148	3.1841	2.6383	3.8237
C12	5.5286	6.4066	5.7330	5.7330	4.2571	4.4280	4.4280	2.8046	1.5417	2.1866	2.1866		1.1036	1.1036	1.5441	2.2003	2.2003	2.1937
H13	5.6863	6.6212	5.6770	5.9482	4.5557	4.9652	4.6366	2.9614	2.1722	3.0914	2.5299	1.1036		1.7685	2.1797	3.1048	2.5478	2.5197
H14	5.6863	6.6212	5.9482	5.6770	4.5557	4.6366	4.9652	2.9614	2.1722	2.5299	3.0914	1.1036	1.7685		2.1797	2.5478	3.1048	2.5197
C15	6.8038	7.5772	7.0755	7.0755	5.4001	5.4041	5.4041	4.2183	2.5618	2.8148	2.8148	1.5441	2.1797	2.1797		1.1027	1.1027	1.1015
H16	6.9778	7.6728	7.4080	7.1907	5.5308	5.3113	5.6024	4.5611	2.8334	2.6383	3.1841	2.2003	3.1048	2.5478	1.1027		1.7804	1.7794
H17	6.9778	7.6728	7.1907	7.4080	5.5308	5.6024	5.3113	4.5611	2.8334	3.1841	2.6383	2.2003	2.5478	3.1048	1.1027	1.7804		1.7794
H18	7.6953	8.5282	7.9033	7.9033	6.3552	6.4024	6.4024	4.9979	3.5195	3.8237	3.8237	2.1937	2.5197	2.5197	1.1015	1.7794	1.7794

picture of Ethyl propyl sulfide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.647	C1	C5	H7	110.647
C1	C5	S8	110.289	H2	C1	H3	107.990
H2	C1	H4	107.990	H2	C1	C5	110.049
H3	C1	H4	108.078	H3	C1	C5	111.303
H4	C1	C5	111.303	C5	S8	C9	99.610
H6	C5	H7	108.043	H6	C5	S8	108.571
H7	C5	S8	108.571	S8	C9	H10	108.635
S8	C9	H11	108.635	S8	C9	C12	110.720
C9	C12	H13	109.276	C9	C12	H14	109.276
C9	C12	C15	112.236	H10	C9	H11	107.949
H10	C9	C12	110.413	H11	C9	C12	110.413
C12	C15	H16	111.374	C12	C15	H17	111.374
C12	C15	H18	110.923	H13	C12	H14	106.488
H13	C12	C15	109.698	H14	C12	C15	109.698
H16	C15	H17	107.670	H16	C15	H18	107.659
H17	C15	H18	107.659

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.293
2	H	0.096
3	H	0.112
4	H	0.112
5	C	-0.280
6	H	0.112
7	H	0.112
8	S	0.054
9	C	-0.281
10	H	0.108
11	H	0.108
12	C	-0.152
13	H	0.099
14	H	0.099
15	C	-0.288
16	H	0.094
17	H	0.094
18	H	0.095

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

	x	y	z	Total
	0.953	-1.302	0.000	1.613
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.532	2.558	0.000
y	2.558	-47.084	0.000
z	0.000	0.000	-47.963

Traceless
	x	y	z
x	3.992	2.558	0.000
y	2.558	-1.337	0.000
z	0.000	0.000	-2.655

Polar
3z²-r²	-5.310
x²-y²	3.552
xy	2.558
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>	363.837
(<r²>)^1/2	19.075

All results from a given calculation for C₅H₁₂S (Ethyl propyl sulfide)

using model chemistry: BLYP/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 (Ethyl propyl sulfide)

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

States and conformations

All results from a given calculation for C₅H₁₂S (Ethyl propyl sulfide)