CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-595.493282
Energy at 298.15K	-595.505723
Nuclear repulsion energy	297.047382

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3057	3039	17.48
2	A'	3053	3035	27.38
3	A'	2975	2957	26.10
4	A'	2969	2952	32.05
5	A'	2966	2949	25.65
6	A'	2959	2942	27.41
7	A'	2946	2929	27.72
8	A'	1431	1423	3.36
9	A'	1427	1419	2.22
10	A'	1416	1408	0.63
11	A'	1411	1403	0.44
12	A'	1403	1395	6.30
13	A'	1346	1338	0.89
14	A'	1339	1331	1.86
15	A'	1311	1303	0.35
16	A'	1234	1227	16.37
17	A'	1183	1176	42.98
18	A'	1088	1081	2.48
19	A'	1044	1038	1.36
20	A'	1035	1029	0.90
21	A'	972	966	7.09
22	A'	891	886	3.05
23	A'	743	739	2.30
24	A'	670	666	1.00
25	A'	370	368	0.34
26	A'	292	291	0.51
27	A'	262	260	0.78
28	A'	101	100	0.26
29	A"	3063	3045	20.84
30	A"	3046	3028	42.72
31	A"	3015	2997	8.17
32	A"	3007	2990	19.95
33	A"	2990	2973	7.38
34	A"	1421	1413	6.91
35	A"	1411	1403	7.95
36	A"	1266	1258	0.17
37	A"	1207	1200	0.10
38	A"	1183	1176	0.00
39	A"	1015	1009	1.10
40	A"	985	979	0.29
41	A"	834	829	0.01
42	A"	763	759	5.74
43	A"	730	726	3.34
44	A"	244	243	0.01
45	A"	239	238	0.09
46	A"	113	112	0.74
47	A"	61	60	0.29
48	A"	42	41	0.22

Unscaled Zero Point Vibrational Energy (zpe) 34262.7 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 34063.9 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 PBEPBE/cc-pVDZ

A	B	C
0.37532	0.03360	0.03178

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.406	2.269	0.000
H2	3.514	2.242	0.000
H3	2.077	2.833	0.897
H4	2.077	2.833	-0.897
C5	1.839	0.851	0.000
H6	2.177	0.290	-0.898
H7	2.177	0.290	0.898
S8	0.000	0.901	0.000
C9	-0.346	-0.905	0.000
H10	0.128	-1.358	-0.898
H11	0.128	-1.358	0.898
C12	-1.855	-1.166	0.000
H13	-2.309	-0.677	0.889
H14	-2.309	-0.677	-0.889
C15	-2.185	-2.662	0.000
H16	-1.768	-3.169	-0.895
H17	-1.768	-3.169	0.895
H18	-3.281	-2.830	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		1.1090	1.1088	1.1088	1.5271	2.1852	2.1852	2.7674	4.2006	4.3764	4.3764	5.4725	5.6298	5.6298	6.7371	6.9132	6.9132	7.6379
H2	1.1090		1.7939	1.7939	2.1772	2.5306	2.5306	3.7614	4.9803	5.0236	5.0236	6.3591	6.5740	6.5740	7.5186	7.6145	7.6145	8.4793
H3	1.1088	1.7939		1.7930	2.1883	3.1138	2.5448	2.9750	4.5438	4.9585	4.6224	5.6792	5.6175	5.8945	7.0117	7.3497	7.1280	7.8474
H4	1.1088	1.7939	1.7930		2.1883	2.5448	3.1138	2.9750	4.5438	4.6224	4.9585	5.6792	5.8945	5.6175	7.0117	7.1280	7.3497	7.8474
C5	1.5271	2.1772	2.1883	2.1883		1.1112	1.1112	1.8401	2.8033	2.9354	2.9354	4.2086	4.5090	4.5090	5.3418	5.4748	5.4748	6.3060
H6	2.1852	2.5306	3.1138	2.5448	1.1112		1.7957	2.4330	2.9327	2.6300	3.1847	4.3796	4.9245	4.5889	5.3431	5.2468	5.5447	6.3506
H7	2.1852	2.5306	2.5448	3.1138	1.1112	1.7957		2.4330	2.9327	3.1847	2.6300	4.3796	4.5889	4.9245	5.3431	5.5447	5.2468	6.3506
S8	2.7674	3.7614	2.9750	2.9750	1.8401	2.4330	2.4330		1.8387	2.4348	2.4348	2.7771	2.9345	2.9345	4.1797	4.5269	4.5269	4.9685
C9	4.2006	4.9803	4.5438	4.5438	2.8033	2.9327	2.9327	1.8387		1.1122	1.1122	1.5309	2.1664	2.1664	2.5435	2.8196	2.8196	3.5099
H10	4.3764	5.0236	4.9585	4.6224	2.9354	2.6300	3.1847	2.4348	1.1122		1.7963	2.1849	3.0975	2.5298	2.8027	2.6215	3.1763	3.8198
H11	4.3764	5.0236	4.6224	4.9585	2.9354	3.1847	2.6300	2.4348	1.1122	1.7963		2.1849	2.5298	3.0975	2.8027	3.1763	2.6215	3.8198
C12	5.4725	6.3591	5.6792	5.6792	4.2086	4.3796	4.3796	2.7771	1.5309	2.1849	2.1849		1.1115	1.1115	1.5321	2.1957	2.1957	2.1917
H13	5.6298	6.5740	5.6175	5.8945	4.5090	4.9245	4.5889	2.9345	2.1664	3.0975	2.5298	1.1115		1.7783	2.1782	3.1120	2.5497	2.5240
H14	5.6298	6.5740	5.8945	5.6175	4.5090	4.5889	4.9245	2.9345	2.1664	2.5298	3.0975	1.1115	1.7783		2.1782	2.5497	3.1120	2.5240
C15	6.7371	7.5186	7.0117	7.0117	5.3418	5.3431	5.3431	4.1797	2.5435	2.8027	2.8027	1.5321	2.1782	2.1782		1.1101	1.1101	1.1085
H16	6.9132	7.6145	7.3497	7.1280	5.4748	5.2468	5.5447	4.5269	2.8196	2.6215	3.1763	2.1957	3.1120	2.5497	1.1101		1.7904	1.7901
H17	6.9132	7.6145	7.1280	7.3497	5.4748	5.5447	5.2468	4.5269	2.8196	3.1763	2.6215	2.1957	2.5497	3.1120	1.1101	1.7904		1.7901
H18	7.6379	8.4793	7.8474	7.8474	6.3060	6.3506	6.3506	4.9685	3.5099	3.8198	3.8198	2.1917	2.5240	2.5240	1.1085	1.7901	1.7901

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	110.855	C1	C5	H7	110.855
C1	C5	S8	110.200	H2	C1	H3	107.970
H2	C1	H4	107.970	H2	C1	C5	110.359
H3	C1	H4	107.910	H3	C1	C5	111.249
H4	C1	C5	111.249	C5	S8	C9	99.285
H6	C5	H7	107.801	H6	C5	S8	108.522
H7	C5	S8	108.522	S8	C9	H10	108.683
S8	C9	H11	108.683	S8	C9	C12	110.673
C9	C12	H13	109.114	C9	C12	H14	109.114
C9	C12	C15	112.276	H10	C9	H11	107.707
H10	C9	C12	110.506	H11	C9	C12	110.506
C12	C15	H16	111.407	C12	C15	H17	111.407
C12	C15	H18	111.185	H13	C12	H14	106.252
H13	C12	C15	109.949	H14	C12	C15	109.949
H16	C15	H17	107.490	H16	C15	H18	107.576
H17	C15	H18	107.576

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.052
2	H	0.038
3	H	0.048
4	H	0.048
5	C	-0.168
6	H	0.057
7	H	0.057
8	S	-0.054
9	C	-0.137
10	H	0.053
11	H	0.053
12	C	-0.061
13	H	0.037
14	H	0.037
15	C	-0.057
16	H	0.034
17	H	0.034
18	H	0.033

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

	x	y	z	Total
	0.835	-1.148	0.000	1.420
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.913	2.345	0.000
y	2.345	-47.284	0.000
z	0.000	0.000	-47.939

Traceless
	x	y	z
x	3.698	2.345	0.000
y	2.345	-1.358	0.000
z	0.000	0.000	-2.341

Polar
3z²-r²	-4.682
x²-y²	3.371
xy	2.345
xz	0.000
yz	0.000

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

	x	y	z
x	13.276	2.766	0.000
y	2.766	12.848	0.000
z	0.000	0.000	8.870

<r²> (average value of r²) Å²

<r²>	357.932
(<r²>)^1/2	18.919

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

using model chemistry: PBEPBE/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 (Ethyl propyl sulfide)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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