CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-595.952562
Energy at 298.15K	-595.965190
Nuclear repulsion energy	299.354279

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3012	21.88
2	A'	3140	3009	33.06
3	A'	3065	2938	28.88
4	A'	3061	2933	28.00
5	A'	3060	2932	30.92
6	A'	3053	2926	41.06
7	A'	3048	2921	12.71
8	A'	1487	1425	5.35
9	A'	1480	1419	2.88
10	A'	1472	1411	1.06
11	A'	1466	1405	0.62
12	A'	1458	1397	7.37
13	A'	1397	1338	2.13
14	A'	1391	1333	3.46
15	A'	1364	1307	1.59
16	A'	1288	1234	14.26
17	A'	1238	1186	28.63
18	A'	1125	1078	2.47
19	A'	1078	1033	1.51
20	A'	1070	1025	0.67
21	A'	1004	962	6.03
22	A'	919	881	2.89
23	A'	779	747	2.01
24	A'	705	675	0.92
25	A'	384	368	0.32
26	A'	303	290	0.54
27	A'	271	260	0.82
28	A'	104	100	0.30
29	A"	3151	3020	23.57
30	A"	3135	3005	54.71
31	A"	3114	2985	0.55
32	A"	3110	2980	12.91
33	A"	3093	2964	1.88
34	A"	1477	1416	7.78
35	A"	1468	1407	9.17
36	A"	1311	1257	0.31
37	A"	1255	1203	0.00
38	A"	1230	1178	0.01
39	A"	1057	1013	0.65
40	A"	1029	986	0.13
41	A"	862	826	0.03
42	A"	783	750	4.22
43	A"	741	710	2.78
44	A"	241	231	0.04
45	A"	236	227	0.06
46	A"	110	106	0.94
47	A"	62	59	0.55
48	A"	41	39	0.28

Unscaled Zero Point Vibrational Energy (zpe) 35428.2 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 33950.9 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.38393	0.03404	0.03221

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.376	2.271	0.000
H2	3.473	2.247	0.000
H3	2.047	2.824	0.888
H4	2.047	2.824	-0.888
C5	1.824	0.855	0.000
H6	2.164	0.308	-0.889
H7	2.164	0.308	0.889
S8	0.000	0.890	0.000
C9	-0.338	-0.902	0.000
H10	0.127	-1.349	-0.890
H11	0.127	-1.349	0.890
C12	-1.838	-1.164	0.000
H13	-2.288	-0.685	0.881
H14	-2.288	-0.685	-0.881
C15	-2.162	-2.653	0.000
H16	-1.749	-3.152	-0.887
H17	-1.749	-3.152	0.887
H18	-3.247	-2.818	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		1.0974	1.0968	1.0968	1.5197	2.1650	2.1650	2.7484	4.1752	4.3532	4.3532	5.4364	5.5914	5.5914	6.6964	6.8706	6.8706	7.5838
H2	1.0974		1.7762	1.7762	2.1585	2.5027	2.5027	3.7291	4.9440	4.9918	4.9918	6.3121	6.5240	6.5240	7.4681	7.5634	7.5634	8.4152
H3	1.0968	1.7762		1.7766	2.1715	3.0825	2.5183	2.9533	4.5121	4.9252	4.5932	5.6378	5.5770	5.8509	6.9647	7.2985	7.0793	7.7877
H4	1.0968	1.7762	1.7766		2.1715	2.5183	3.0825	2.9533	4.5121	4.5932	4.9252	5.6378	5.8509	5.5770	6.9647	7.0793	7.2985	7.7877
C5	1.5197	2.1585	2.1715	2.1715		1.0981	1.0981	1.8240	2.7857	2.9199	2.9199	4.1813	4.4779	4.4779	5.3099	5.4409	5.4409	6.2611
H6	2.1650	2.5027	3.0825	2.5183	1.0981		1.7785	2.4112	2.9186	2.6260	3.1717	4.3563	4.8931	4.5618	5.3180	5.2235	5.5173	6.3124
H7	2.1650	2.5027	2.5183	3.0825	1.0981	1.7785		2.4112	2.9186	3.1717	2.6260	4.3563	4.5618	4.8931	5.3180	5.5173	5.2235	6.3124
S8	2.7484	3.7291	2.9533	2.9533	1.8240	2.4112	2.4112		1.8230	2.4120	2.4120	2.7557	2.9135	2.9135	4.1504	4.4918	4.4918	4.9284
C9	4.1752	4.9440	4.5121	4.5121	2.7857	2.9186	2.9186	1.8230		1.0990	1.0990	1.5225	2.1504	2.1504	2.5288	2.7998	2.7998	3.4831
H10	4.3532	4.9918	4.9252	4.5932	2.9199	2.6260	3.1717	2.4120	1.0990		1.7790	2.1652	3.0673	2.5049	2.7811	2.6019	3.1506	3.7861
H11	4.3532	4.9918	4.5932	4.9252	2.9199	3.1717	2.6260	2.4120	1.0990	1.7790		2.1652	2.5049	3.0673	2.7811	3.1506	2.6019	3.7861
C12	5.4364	6.3121	5.6378	5.6378	4.1813	4.3563	4.3563	2.7557	1.5225	2.1652	2.1652		1.0988	1.0988	1.5244	2.1787	2.1787	2.1730
H13	5.5914	6.5240	5.5770	5.8509	4.4779	4.8931	4.5618	2.9135	2.1504	3.0673	2.5049	1.0988		1.7613	2.1601	3.0824	2.5251	2.4993
H14	5.5914	6.5240	5.8509	5.5770	4.4779	4.5618	4.8931	2.9135	2.1504	2.5049	3.0673	1.0988	1.7613		2.1601	2.5251	3.0824	2.4993
C15	6.6964	7.4681	6.9647	6.9647	5.3099	5.3180	5.3180	4.1504	2.5288	2.7811	2.7811	1.5244	2.1601	2.1601		1.0983	1.0983	1.0970
H16	6.8706	7.5634	7.2985	7.0793	5.4409	5.2235	5.5173	4.4918	2.7998	2.6019	3.1506	2.1787	3.0824	2.5251	1.0983		1.7741	1.7725
H17	6.8706	7.5634	7.0793	7.2985	5.4409	5.5173	5.2235	4.4918	2.7998	3.1506	2.6019	2.1787	2.5251	3.0824	1.0983	1.7741		1.7725
H18	7.5838	8.4152	7.7877	7.7877	6.2611	6.3124	6.3124	4.9284	3.4831	3.7861	3.7861	2.1730	2.4993	2.4993	1.0970	1.7725	1.7725

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	110.552	C1	C5	H7	110.552
C1	C5	S8	110.230	H2	C1	H3	108.093
H2	C1	H4	108.093	H2	C1	C5	110.084
H3	C1	H4	108.170	H3	C1	C5	111.144
H4	C1	C5	111.144	C5	S8	C9	99.606
H6	C5	H7	108.152	H6	C5	S8	108.645
H7	C5	S8	108.645	S8	C9	H10	108.734
S8	C9	H11	108.734	S8	C9	C12	110.597
C9	C12	H13	109.169	C9	C12	H14	109.169
C9	C12	C15	112.188	H10	C9	H11	108.069
H10	C9	C12	110.321	H11	C9	C12	110.321
C12	C15	H16	111.309	C12	C15	H17	111.309
C12	C15	H18	110.935	H13	C12	H14	106.539
H13	C12	C15	109.806	H14	C12	C15	109.806
H16	C15	H17	107.739	H16	C15	H18	107.688
H17	C15	H18	107.688

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.426
2	H	-0.101
3	H	-0.114
4	H	-0.114
5	C	0.263
6	H	-0.209
7	H	-0.209
8	S	0.254
9	C	0.127
10	H	-0.252
11	H	-0.252
12	C	0.693
13	H	-0.244
14	H	-0.244
15	C	0.365
16	H	-0.125
17	H	-0.125
18	H	-0.138

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

	x	y	z	Total
	0.957	-1.309	0.000	1.621
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.963	2.530	0.000
y	2.530	-47.874	0.000
z	0.000	0.000	-48.082

Traceless
	x	y	z
x	4.016	2.530	0.000
y	2.530	-1.852	0.000
z	0.000	0.000	-2.164

Polar
3z²-r²	-4.327
x²-y²	3.912
xy	2.530
xz	0.000
yz	0.000

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

	x	y	z
x	14.388	2.596	0.000
y	2.596	14.265	0.000
z	0.000	0.000	10.550

<r²> (average value of r²) Å²

<r²>	353.609
(<r²>)^1/2	18.804

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

using model chemistry: mPW1PW91/aug-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: mPW1PW91/aug-cc-pVDZ

States and conformations

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