CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-593.946629
Energy at 298.15K	-593.959718
HF Energy	-593.946629
Nuclear repulsion energy	300.615311

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	2923	43.66
2	A'	3218	2917	57.56
3	A'	3177	2880	40.09
4	A'	3171	2874	47.48
5	A'	3166	2869	1.85
6	A'	3165	2868	42.43
7	A'	3154	2859	29.06
8	A'	1627	1475	4.14
9	A'	1620	1468	1.71
10	A'	1613	1462	0.46
11	A'	1611	1460	0.04
12	A'	1606	1456	10.04
13	A'	1538	1394	1.30
14	A'	1537	1393	0.99
15	A'	1505	1364	1.27
16	A'	1427	1294	17.84
17	A'	1378	1249	35.00
18	A'	1204	1091	2.08
19	A'	1147	1040	3.09
20	A'	1106	1003	0.48
21	A'	1054	956	2.72
22	A'	964	874	1.22
23	A'	832	754	2.74
24	A'	754	683	1.70
25	A'	414	375	0.29
26	A'	322	292	0.56
27	A'	295	267	0.71
28	A'	116	105	0.27
29	A"	3239	2936	44.65
30	A"	3226	2924	99.61
31	A"	3210	2910	4.12
32	A"	3206	2906	1.50
33	A"	3186	2888	0.08
34	A"	1614	1463	6.33
35	A"	1610	1459	7.64
36	A"	1431	1297	0.39
37	A"	1373	1245	0.04
38	A"	1351	1224	0.06
39	A"	1159	1051	0.52
40	A"	1130	1024	0.03
41	A"	936	848	0.04
42	A"	848	769	2.63
43	A"	801	726	1.78
44	A"	261	236	0.02
45	A"	255	231	0.12
46	A"	126	114	1.07
47	A"	77	70	0.65
48	A"	57	52	0.29

Unscaled Zero Point Vibrational Energy (zpe) 37518.4 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 34006.7 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 HF/Def2TZVPP

A	B	C
0.39532	0.03406	0.03229

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.337	2.328	0.000
H2	3.420	2.333	0.000
H3	2.000	2.866	0.876
H4	2.000	2.866	-0.876
C5	1.813	0.898	0.000
H6	2.164	0.368	-0.875
H7	2.164	0.368	0.875
S8	0.000	0.874	0.000
C9	-0.328	-0.908	0.000
H10	0.137	-1.344	-0.875
H11	0.137	-1.344	0.875
C12	-1.826	-1.196	0.000
H13	-2.278	-0.732	0.869
H14	-2.278	-0.732	-0.869
C15	-2.134	-2.690	0.000
H16	-1.718	-3.176	-0.876
H17	-1.718	-3.176	0.876
H18	-3.202	-2.869	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		1.0835	1.0824	1.0824	1.5230	2.1533	2.1533	2.7522	4.1918	4.3694	4.3694	5.4541	5.6051	5.6051	6.7207	6.8924	6.8924	7.5953
H2	1.0835		1.7524	1.7524	2.1553	2.4911	2.4911	3.7187	4.9553	5.0073	5.0073	6.3230	6.5288	6.5288	7.4889	7.5846	7.5846	8.4215
H3	1.0824	1.7524		1.7523	2.1626	3.0554	2.5039	2.9554	4.5198	4.9260	4.6042	5.6483	5.5897	5.8558	6.9804	7.3075	7.0945	7.7922
H4	1.0824	1.7524	1.7523		2.1626	2.5039	3.0554	2.9554	4.5198	4.6042	4.9260	5.6483	5.8558	5.5897	6.9804	7.0945	7.3075	7.7922
C5	1.5230	2.1553	2.1626	2.1626		1.0817	1.0817	1.8127	2.8004	2.9329	2.9329	4.1980	4.4884	4.4884	5.3336	5.4618	5.4618	6.2719
H6	2.1533	2.4911	3.0554	2.5039	1.0817		1.7495	2.3888	2.9332	2.6538	3.1787	4.3742	4.8978	4.5769	5.3470	5.2568	5.5406	6.3278
H7	2.1533	2.4911	2.5039	3.0554	1.0817	1.7495		2.3888	2.9332	3.1787	2.6538	4.3742	4.5769	4.8978	5.3470	5.5406	5.2568	6.3278
S8	2.7522	3.7187	2.9554	2.9554	1.8127	2.3888	2.3888		1.8121	2.3888	2.3888	2.7603	2.9197	2.9197	4.1542	4.4859	4.4859	4.9260
C9	4.1918	4.9553	4.5198	4.5198	2.8004	2.9332	2.9332	1.8121		1.0826	1.0826	1.5257	2.1428	2.1428	2.5373	2.8008	2.8008	3.4796
H10	4.3694	5.0073	4.9260	4.6042	2.9329	2.6538	3.1787	2.3888	1.0826		1.7501	2.1543	3.0415	2.4919	2.7807	2.6070	3.1403	3.7733
H11	4.3694	5.0073	4.6042	4.9260	2.9329	3.1787	2.6538	2.3888	1.0826	1.7501		2.1543	2.4919	3.0415	2.7807	3.1403	2.6070	3.7733
C12	5.4541	6.3230	5.6483	5.6483	4.1980	4.3742	4.3742	2.7603	1.5257	2.1543	2.1543		1.0841	1.0841	1.5258	2.1679	2.1679	2.1665
H13	5.6051	6.5288	5.5897	5.8558	4.4884	4.8978	4.5769	2.9197	2.1428	3.0415	2.4919	1.0841		1.7378	2.1477	3.0550	2.5079	2.4856
H14	5.6051	6.5288	5.8558	5.5897	4.4884	4.5769	4.8978	2.9197	2.1428	2.4919	3.0415	1.0841	1.7378		2.1477	2.5079	3.0550	2.4856
C15	6.7207	7.4889	6.9804	6.9804	5.3336	5.3470	5.3470	4.1542	2.5373	2.7807	2.7807	1.5258	2.1477	2.1477		1.0841	1.0841	1.0831
H16	6.8924	7.5846	7.3075	7.0945	5.4618	5.2568	5.5406	4.4859	2.8008	2.6070	3.1403	2.1679	3.0550	2.5079	1.0841		1.7513	1.7497
H17	6.8924	7.5846	7.0945	7.3075	5.4618	5.5406	5.2568	4.4859	2.8008	3.1403	2.6070	2.1679	2.5079	3.0550	1.0841	1.7513		1.7497
H18	7.5953	8.4215	7.7922	7.7922	6.2719	6.3278	6.3278	4.9260	3.4796	3.7733	3.7733	2.1665	2.4856	2.4856	1.0831	1.7497	1.7497

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	110.371	C1	C5	H7	110.371
C1	C5	S8	110.898	H2	C1	H3	108.019
H2	C1	H4	108.019	H2	C1	C5	110.431
H3	C1	H4	108.092	H3	C1	C5	111.079
H4	C1	C5	111.079	C5	S8	C9	101.171
H6	C5	H7	107.932	H6	C5	S8	108.594
H7	C5	S8	108.594	S8	C9	H10	108.592
S8	C9	H11	108.592	S8	C9	C12	111.290
C9	C12	H13	109.211	C9	C12	H14	109.211
C9	C12	C15	112.501	H10	C9	H11	107.864
H10	C9	C12	110.207	H11	C9	C12	110.207
C12	C15	H16	111.202	C12	C15	H17	111.202
C12	C15	H18	111.149	H13	C12	H14	106.551
H13	C12	C15	109.594	H14	C12	C15	109.594
H16	C15	H17	107.754	H16	C15	H18	107.680
H17	C15	H18	107.680

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.177
2	H	0.057
3	H	0.065
4	H	0.065
5	C	-0.070
6	H	0.051
7	H	0.051
8	S	-0.094
9	C	-0.082
10	H	0.051
11	H	0.051
12	C	-0.030
13	H	0.044
14	H	0.044
15	C	-0.187
16	H	0.049
17	H	0.049
18	H	0.064

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

	x	y	z	Total
	1.020	-1.336	0.000	1.680
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.418	2.450	0.000
y	2.450	-48.250	0.000
z	0.000	0.000	-48.212

Traceless
	x	y	z
x	3.813	2.450	0.000
y	2.450	-1.935	0.000
z	0.000	0.000	-1.878

Polar
3z²-r²	-3.756
x²-y²	3.832
xy	2.450
xz	0.000
yz	0.000

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

	x	y	z
x	12.912	2.343	0.000
y	2.343	12.816	0.000
z	0.000	0.000	9.400

<r²> (average value of r²) Å²

<r²>	352.852
(<r²>)^1/2	18.784

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

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