CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-595.925892
Energy at 298.15K	-595.938594
Nuclear repulsion energy	299.728268

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3006	20.88
2	A'	3155	3002	30.09
3	A'	3077	2928	25.70
4	A'	3077	2928	28.51
5	A'	3072	2923	29.24
6	A'	3068	2919	27.57
7	A'	3060	2912	16.76
8	A'	1523	1450	4.45
9	A'	1521	1447	2.68
10	A'	1509	1436	0.87
11	A'	1506	1433	0.77
12	A'	1497	1424	10.03
13	A'	1429	1360	1.99
14	A'	1426	1357	3.63
15	A'	1391	1323	2.31
16	A'	1320	1256	18.89
17	A'	1268	1207	29.63
18	A'	1135	1080	3.22
19	A'	1083	1031	5.92
20	A'	1073	1021	0.30
21	A'	1013	964	5.26
22	A'	924	879	2.93
23	A'	788	750	1.40
24	A'	712	677	0.55
25	A'	386	367	0.41
26	A'	305	290	0.71
27	A'	273	259	0.92
28	A'	106	101	0.31
29	A"	3167	3014	22.60
30	A"	3150	2998	50.76
31	A"	3127	2975	2.31
32	A"	3122	2971	17.86
33	A"	3106	2955	2.61
34	A"	1516	1443	7.68
35	A"	1508	1435	8.46
36	A"	1333	1269	0.20
37	A"	1277	1215	0.02
38	A"	1252	1191	0.00
39	A"	1082	1029	1.16
40	A"	1053	1002	0.23
41	A"	878	836	0.06
42	A"	798	759	6.09
43	A"	755	718	3.95
44	A"	251	239	0.08
45	A"	246	234	0.04
46	A"	119	113	1.03
47	A"	68	65	0.46
48	A"	45	43	0.28

Unscaled Zero Point Vibrational Energy (zpe) 35854.2 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 34115.3 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 mPW1PW91/6-31G**

A	B	C
0.38627	0.03408	0.03226

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.363	2.281	0.000
H2	3.456	2.268	0.000
H3	2.031	2.830	0.884
H4	2.031	2.830	-0.884
C5	1.821	0.860	0.000
H6	2.169	0.318	-0.885
H7	2.169	0.318	0.885
S8	0.000	0.886	0.000
C9	-0.334	-0.902	0.000
H10	0.129	-1.353	-0.885
H11	0.129	-1.353	0.885
C12	-1.835	-1.167	0.000
H13	-2.285	-0.690	0.877
H14	-2.285	-0.690	-0.877
C15	-2.154	-2.658	0.000
H16	-1.740	-3.153	-0.883
H17	-1.740	-3.153	0.883
H18	-3.233	-2.828	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		1.0930	1.0925	1.0925	1.5207	2.1619	2.1619	2.7444	4.1722	4.3565	4.3565	5.4323	5.5856	5.5856	6.6928	6.8656	6.8656	7.5778
H2	1.0930		1.7687	1.7687	2.1578	2.4986	2.4986	3.7223	4.9411	4.9964	4.9964	6.3080	6.5173	6.5173	7.4655	7.5603	7.5603	8.4094
H3	1.0925	1.7687		1.7683	2.1694	3.0755	2.5159	2.9477	4.5063	4.9240	4.5952	5.6305	5.5694	5.8413	6.9578	7.2894	7.0720	7.7789
H4	1.0925	1.7687	1.7683		2.1694	2.5159	3.0755	2.9477	4.5063	4.5952	4.9240	5.6305	5.8413	5.5694	6.9578	7.0720	7.2894	7.7789
C5	1.5207	2.1578	2.1694	2.1694		1.0944	1.0944	1.8209	2.7837	2.9229	2.9229	4.1799	4.4752	4.4752	5.3078	5.4369	5.4369	6.2567
H6	2.1619	2.4986	3.0755	2.5159	1.0944		1.7694	2.4098	2.9212	2.6366	3.1755	4.3605	4.8940	4.5658	5.3217	5.2267	5.5176	6.3135
H7	2.1619	2.4986	2.5159	3.0755	1.0944	1.7694		2.4098	2.9212	3.1755	2.6366	4.3605	4.5658	4.8940	5.3217	5.5176	5.2267	6.3135
S8	2.7444	3.7223	2.9477	2.9477	1.8209	2.4098	2.4098		1.8189	2.4103	2.4103	2.7529	2.9106	2.9106	4.1465	4.4848	4.4848	4.9239
C9	4.1722	4.9411	4.5063	4.5063	2.7837	2.9212	2.9212	1.8189		1.0954	1.0954	1.5242	2.1496	2.1496	2.5285	2.7964	2.7964	3.4807
H10	4.3565	4.9964	4.9240	4.5952	2.9229	2.6366	3.1755	2.4103	1.0954		1.7700	2.1619	3.0610	2.5028	2.7743	2.5944	3.1396	3.7767
H11	4.3565	4.9964	4.5952	4.9240	2.9229	3.1755	2.6366	2.4103	1.0954	1.7700		2.1619	2.5028	3.0610	2.7743	3.1396	2.5944	3.7767
C12	5.4323	6.3080	5.6305	5.6305	4.1799	4.3605	4.3605	2.7529	1.5242	2.1619	2.1619		1.0951	1.0951	1.5246	2.1756	2.1756	2.1716
H13	5.5856	6.5173	5.5694	5.8413	4.4752	4.8940	4.5658	2.9106	2.1496	3.0610	2.5028	1.0951		1.7546	2.1582	3.0759	2.5223	2.4982
H14	5.5856	6.5173	5.8413	5.5694	4.4752	4.5658	4.8940	2.9106	2.1496	2.5028	3.0610	1.0951	1.7546		2.1582	2.5223	3.0759	2.4982
C15	6.6928	7.4655	6.9578	6.9578	5.3078	5.3217	5.3217	4.1465	2.5285	2.7743	2.7743	1.5246	2.1582	2.1582		1.0940	1.0940	1.0927
H16	6.8656	7.5603	7.2894	7.0720	5.4369	5.2267	5.5176	4.4848	2.7964	2.5944	3.1396	2.1756	3.0759	2.5223	1.0940		1.7663	1.7654
H17	6.8656	7.5603	7.0720	7.2894	5.4369	5.5176	5.2267	4.4848	2.7964	3.1396	2.5944	2.1756	2.5223	3.0759	1.0940	1.7663		1.7654
H18	7.5778	8.4094	7.7789	7.7789	6.2567	6.3135	6.3135	4.9239	3.4807	3.7767	3.7767	2.1716	2.4982	2.4982	1.0927	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	110.460	C1	C5	H7	110.460
C1	C5	S8	110.104	H2	C1	H3	108.051
H2	C1	H4	108.051	H2	C1	C5	110.220
H3	C1	H4	108.048	H3	C1	C5	111.176
H4	C1	C5	111.176	C5	S8	C9	99.779
H6	C5	H7	107.875	H6	C5	S8	108.944
H7	C5	S8	108.944	S8	C9	H10	109.062
S8	C9	H11	109.062	S8	C9	C12	110.560
C9	C12	H13	109.211	C9	C12	H14	109.211
C9	C12	C15	112.067	H10	C9	H11	107.786
H10	C9	C12	110.156	H11	C9	C12	110.156
C12	C15	H16	111.302	C12	C15	H17	111.302
C12	C15	H18	111.058	H13	C12	H14	106.473
H13	C12	C15	109.859	H14	C12	C15	109.859
H16	C15	H17	107.664	H16	C15	H18	107.668
H17	C15	H18	107.668

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.411
2	H	0.139
3	H	0.152
4	H	0.152
5	C	-0.397
6	H	0.156
7	H	0.156
8	S	0.104
9	C	-0.393
10	H	0.152
11	H	0.152
12	C	-0.259
13	H	0.146
14	H	0.146
15	C	-0.399
16	H	0.133
17	H	0.133
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
	0.998	-1.341	0.000	1.672
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.090	2.600	0.000
y	2.600	-46.658	0.000
z	0.000	0.000	-47.445

Traceless
	x	y	z
x	3.962	2.600	0.000
y	2.600	-1.391	0.000
z	0.000	0.000	-2.571

Polar
3z²-r²	-5.143
x²-y²	3.568
xy	2.600
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>	352.526
(<r²>)^1/2	18.776

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

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

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