CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-596.050843
Energy at 298.15K	-596.063474
HF Energy	-596.050843
Nuclear repulsion energy	297.950382

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	2990	26.81
2	A'	3095	2988	38.27
3	A'	3037	2932	20.31
4	A'	3036	2931	46.33
5	A'	3035	2930	41.29
6	A'	3027	2923	28.47
7	A'	3025	2921	3.46
8	A'	1513	1461	6.07
9	A'	1508	1456	2.74
10	A'	1499	1447	0.73
11	A'	1495	1443	0.51
12	A'	1487	1436	7.67
13	A'	1420	1371	0.46
14	A'	1419	1370	6.15
15	A'	1380	1333	0.70
16	A'	1311	1265	18.33
17	A'	1263	1219	35.52
18	A'	1121	1082	2.91
19	A'	1068	1031	4.26
20	A'	1042	1006	0.20
21	A'	991	957	4.37
22	A'	906	875	2.21
23	A'	755	729	2.37
24	A'	676	652	1.55
25	A'	383	370	0.33
26	A'	296	286	0.55
27	A'	273	263	0.92
28	A'	105	101	0.23
29	A"	3109	3002	29.92
30	A"	3094	2987	70.28
31	A"	3078	2971	0.62
32	A"	3074	2968	11.82
33	A"	3054	2949	0.20
34	A"	1504	1452	8.36
35	A"	1496	1444	9.87
36	A"	1328	1282	0.44
37	A"	1270	1226	0.01
38	A"	1246	1203	0.04
39	A"	1069	1032	1.02
40	A"	1041	1005	0.06
41	A"	875	845	0.03
42	A"	795	768	3.99
43	A"	756	730	2.43
44	A"	244	236	0.08
45	A"	240	232	0.07
46	A"	112	108	0.89
47	A"	63	61	0.49
48	A"	43	42	0.24

Unscaled Zero Point Vibrational Energy (zpe) 35377.6 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 34153.5 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 B3LYP/TZVP

A	B	C
0.38125	0.03359	0.03178

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.708	2.559	0.000
H2	2.776	2.783	0.000
H3	1.250	3.009	0.853
H4	1.250	3.009	-0.853
C5	1.488	1.041	0.000
H6	1.963	0.606	-0.902
H7	1.963	0.606	0.902
S8	0.000	0.708	0.000
C9	-0.102	-0.808	0.000
H10	0.390	-1.231	-0.879
H11	0.390	-1.231	0.879
C12	-1.572	-1.268	0.000
H13	-2.065	-0.865	0.894
H14	-2.065	-0.865	-0.894
C15	-1.660	-2.796	0.000
H16	-1.162	-3.205	-0.852
H17	-1.162	-3.205	0.852
H18	-2.705	-3.108	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		1.0908	1.0677	1.0677	1.5342	2.1667	2.1667	2.5187	3.8224	4.1077	4.1077	5.0401	5.1732	5.1732	6.3265	6.4956	6.4956	7.1825
H2	1.0908		1.7625	1.7625	2.1664	2.4930	2.4930	3.4654	4.6013	4.7513	4.7513	5.9421	6.1271	6.1271	7.1276	7.2175	7.2175	8.0460
H3	1.0677	1.7625		1.7060	2.1584	3.0603	2.5073	2.7540	4.1380	4.6599	4.3263	5.1944	5.0991	5.3899	6.5497	6.8808	6.6661	7.3338
H4	1.0677	1.7625	1.7060		2.1584	2.5073	3.0603	2.7540	4.1380	4.3263	4.6599	5.1944	5.3899	5.0991	6.5497	6.6661	6.8808	7.3338
C5	1.5342	2.1664	2.1584	2.1584		1.1085	1.1085	1.5248	2.4380	2.6717	2.6717	3.8329	4.1300	4.1300	4.9631	5.0773	5.0773	5.8984
H6	2.1667	2.4930	3.0603	2.5073	1.1085		1.8045	2.1627	2.6597	2.4183	3.0031	4.1008	4.6493	4.2883	5.0510	4.9286	5.2314	6.0326
H7	2.1667	2.4930	2.5073	3.0603	1.1085	1.8045		2.1627	2.6597	3.0031	2.4183	4.1008	4.2883	4.6493	5.0510	5.2314	4.9286	6.0326
S8	2.5187	3.4654	2.7540	2.7540	1.5248	2.1627	2.1627		1.5193	2.1640	2.1640	2.5248	2.7458	2.7458	3.8777	4.1704	4.1704	4.6774
C9	3.8224	4.6013	4.1380	4.1380	2.4380	2.6597	2.6597	1.5193		1.0918	1.0918	1.5403	2.1585	2.1585	2.5264	2.7567	2.7567	3.4738
H10	4.1077	4.7513	4.6599	4.3263	2.6717	2.4183	3.0031	2.1640	1.0918		1.7570	2.1492	3.0500	2.4822	2.7246	2.5114	3.0500	3.7244
H11	4.1077	4.7513	4.3263	4.6599	2.6717	3.0031	2.4183	2.1640	1.0918	1.7570		2.1492	2.4822	3.0500	2.7246	3.0500	2.5114	3.7244
C12	5.0401	5.9421	5.1944	5.1944	3.8329	4.1008	4.1008	2.5248	1.5403	2.1492	2.1492		1.0980	1.0980	1.5309	2.1559	2.1559	2.1609
H13	5.1732	6.1271	5.0991	5.3899	4.1300	4.6493	4.2883	2.7458	2.1585	3.0500	2.4822	1.0980		1.7879	2.1666	3.0569	2.5093	2.4978
H14	5.1732	6.1271	5.3899	5.0991	4.1300	4.2883	4.6493	2.7458	2.1585	2.4822	3.0500	1.0980	1.7879		2.1666	2.5093	3.0569	2.4978
C15	6.3265	7.1276	6.5497	6.5497	4.9631	5.0510	5.0510	3.8777	2.5264	2.7246	2.7246	1.5309	2.1666	2.1666		1.0687	1.0687	1.0903
H16	6.4956	7.2175	6.8808	6.6661	5.0773	4.9286	5.2314	4.1704	2.7567	2.5114	3.0500	2.1559	3.0569	2.5093	1.0687		1.7048	1.7654
H17	6.4956	7.2175	6.6661	6.8808	5.0773	5.2314	4.9286	4.1704	2.7567	3.0500	2.5114	2.1559	2.5093	3.0569	1.0687	1.7048		1.7654
H18	7.1825	8.0460	7.3338	7.3338	5.8984	6.0326	6.0326	4.6774	3.4738	3.7244	3.7244	2.1609	2.4978	2.4978	1.0903	1.7654	1.7654

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	109.081	C1	C5	H7	109.081
C1	C5	S8	110.846	H2	C1	H3	109.477
H2	C1	H4	109.477	H2	C1	C5	110.093
H3	C1	H4	106.048	H3	C1	C5	110.829
H4	C1	C5	110.829	C5	S8	C9	106.432
H6	C5	H7	108.967	H6	C5	S8	109.418
H7	C5	S8	109.418	S8	C9	H10	110.882
S8	C9	H11	110.882	S8	C9	C12	111.218
C9	C12	H13	108.637	C9	C12	H14	108.637
C9	C12	C15	110.698	H10	C9	H11	107.155
H10	C9	C12	108.279	H11	C9	C12	108.279
C12	C15	H16	110.810	C12	C15	H17	110.810
C12	C15	H18	109.920	H13	C12	H14	109.006
H13	C12	C15	109.911	H14	C12	C15	109.911
H16	C15	H17	105.801	H16	C15	H18	109.711
H17	C15	H18	109.711

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.353
2	H	0.120
3	H	0.124
4	H	0.124
5	C	-0.265
6	H	0.132
7	H	0.132
8	S	-0.016
9	C	-0.287
10	H	0.128
11	H	0.128
12	C	-0.198
13	H	0.119
14	H	0.119
15	C	-0.354
16	H	0.110
17	H	0.110
18	H	0.128

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

	x	y	z	Total
	0.932	-1.272	0.000	1.577
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.521	2.369	0.000
y	2.369	-48.335	0.000
z	0.000	0.000	-48.520

Traceless
	x	y	z
x	3.907	2.369	0.000
y	2.369	-1.815	0.000
z	0.000	0.000	-2.093

Polar
3z²-r²	-4.185
x²-y²	3.814
xy	2.369
xz	0.000
yz	0.000

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

	x	y	z
x	13.604	2.559	0.000
y	2.559	13.267	0.000
z	0.000	0.000	9.629

<r²> (average value of r²) Å²

<r²>	357.972
(<r²>)^1/2	18.920

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

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

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