CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-595.810704
Energy at 298.15K	-595.823087
Nuclear repulsion energy	295.755614

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3030	3013	24.76
2	A'	3027	3011	36.04
3	A'	2967	2951	27.39
4	A'	2962	2946	51.31
5	A'	2958	2941	14.10
6	A'	2957	2941	28.53
7	A'	2947	2930	14.35
8	A'	1473	1465	1.54
9	A'	1468	1460	0.98
10	A'	1456	1448	0.28
11	A'	1447	1439	1.72
12	A'	1440	1432	8.33
13	A'	1375	1368	0.64
14	A'	1370	1363	0.59
15	A'	1328	1320	0.44
16	A'	1259	1252	18.41
17	A'	1211	1205	55.57
18	A'	1083	1077	2.10
19	A'	1030	1024	3.40
20	A'	1008	1002	0.08
21	A'	958	953	3.86
22	A'	876	872	1.60
23	A'	720	716	2.63
24	A'	645	642	1.66
25	A'	367	365	0.23
26	A'	285	283	0.58
27	A'	261	260	0.65
28	A'	100	99	0.35
29	A"	3042	3025	27.31
30	A"	3025	3008	59.83
31	A"	3000	2984	2.69
32	A"	2995	2979	20.34
33	A"	2978	2962	1.02
34	A"	1464	1456	4.57
35	A"	1455	1447	4.92
36	A"	1285	1278	0.11
37	A"	1228	1222	0.02
38	A"	1206	1200	0.01
39	A"	1029	1024	0.83
40	A"	1001	996	0.10
41	A"	845	840	0.05
42	A"	769	764	3.82
43	A"	730	726	2.52
44	A"	237	236	0.01
45	A"	229	228	0.11
46	A"	111	110	0.89
47	A"	62	62	0.49
48	A"	39	39	0.25

Unscaled Zero Point Vibrational Energy (zpe) 34369.1 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 34180.1 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 BLYP/6-31G(2df,p)

A	B	C
0.37559	0.03311	0.03133

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.415	2.297	0.000
H2	3.516	2.271	0.000
H3	2.087	2.855	0.891
H4	2.087	2.855	-0.891
C5	1.852	0.866	0.000
H6	2.191	0.314	-0.891
H7	2.191	0.314	0.891
S8	0.000	0.903	0.000
C9	-0.347	-0.915	0.000
H10	0.123	-1.363	-0.892
H11	0.123	-1.363	0.892
C12	-1.865	-1.179	0.000
H13	-2.318	-0.699	0.883
H14	-2.318	-0.699	-0.883
C15	-2.195	-2.688	0.000
H16	-1.780	-3.189	-0.890
H17	-1.780	-3.189	0.890
H18	-3.283	-2.852	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		1.1017	1.1007	1.1007	1.5379	2.1856	2.1856	2.7881	4.2365	4.4093	4.4093	5.5140	5.6708	5.6708	6.7892	6.9631	6.9631	7.6801
H2	1.1017		1.7821	1.7821	2.1779	2.5259	2.5259	3.7727	5.0078	5.0511	5.0511	6.3925	6.6061	6.6061	7.5631	7.6585	7.6585	8.5136
H3	1.1007	1.7821		1.7815	2.1916	3.1049	2.5425	2.9927	4.5750	4.9819	4.6521	5.7171	5.6598	5.9313	7.0598	7.3924	7.1747	7.8868
H4	1.1007	1.7821	1.7815		2.1916	2.5425	3.1049	2.9927	4.5750	4.6521	4.9819	5.7171	5.9313	5.6598	7.0598	7.1747	7.3924	7.8868
C5	1.5379	2.1779	2.1916	2.1916		1.1017	1.1017	1.8526	2.8302	2.9584	2.9584	4.2429	4.5411	4.5411	5.3855	5.5160	5.5160	6.3402
H6	2.1856	2.5259	3.1049	2.5425	1.1017		1.7828	2.4377	2.9578	2.6626	3.2044	4.4134	4.9508	4.6217	5.3888	5.2954	5.5869	6.3867
H7	2.1856	2.5259	2.5425	3.1049	1.1017	1.7828		2.4377	2.9578	3.2044	2.6626	4.4134	4.6217	4.9508	5.3888	5.5869	5.2954	6.3867
S8	2.7881	3.7727	2.9927	2.9927	1.8526	2.4377	2.4377		1.8515	2.4381	2.4381	2.7958	2.9533	2.9533	4.2084	4.5504	4.5504	4.9885
C9	4.2365	5.0078	4.5750	4.5750	2.8302	2.9578	2.9578	1.8515		1.1026	1.1026	1.5408	2.1709	2.1709	2.5601	2.8309	2.8309	3.5175
H10	4.4093	5.0511	4.9819	4.6521	2.9584	2.6626	3.2044	2.4381	1.1026		1.7831	2.1864	3.0903	2.5297	2.8144	2.6374	3.1827	3.8231
H11	4.4093	5.0511	4.6521	4.9819	2.9584	3.2044	2.6626	2.4381	1.1026	1.7831		2.1864	2.5297	3.0903	2.8144	3.1827	2.6374	3.8231
C12	5.5140	6.3925	5.7171	5.7171	4.2429	4.4134	4.4134	2.7958	1.5408	2.1864	2.1864		1.1031	1.1031	1.5437	2.1993	2.1993	2.1931
H13	5.6708	6.6061	5.6598	5.9313	4.5411	4.9508	4.6217	2.9533	2.1709	3.0903	2.5297	1.1031		1.7669	2.1796	3.1039	2.5475	2.5197
H14	5.6708	6.6061	5.9313	5.6598	4.5411	4.6217	4.9508	2.9533	2.1709	2.5297	3.0903	1.1031	1.7669		2.1796	2.5475	3.1039	2.5197
C15	6.7892	7.5631	7.0598	7.0598	5.3855	5.3888	5.3888	4.2084	2.5601	2.8144	2.8144	1.5437	2.1796	2.1796		1.1023	1.1023	1.1011
H16	6.9631	7.6585	7.3924	7.1747	5.5160	5.2954	5.5869	4.5504	2.8309	2.6374	3.1827	2.1993	3.1039	2.5475	1.1023		1.7796	1.7790
H17	6.9631	7.6585	7.1747	7.3924	5.5160	5.5869	5.2954	4.5504	2.8309	3.1827	2.6374	2.1993	2.5475	3.1039	1.1023	1.7796		1.7790
H18	7.6801	8.5136	7.8868	7.8868	6.3402	6.3867	6.3867	4.9885	3.5175	3.8231	3.8231	2.1931	2.5197	2.5197	1.1011	1.7790	1.7790

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	110.707	C1	C5	H7	110.707
C1	C5	S8	110.296	H2	C1	H3	108.036
H2	C1	H4	108.036	H2	C1	C5	110.100
H3	C1	H4	108.051	H3	C1	C5	111.247
H4	C1	C5	111.247	C5	S8	C9	99.647
H6	C5	H7	108.009	H6	C5	S8	108.521
H7	C5	S8	108.521	S8	C9	H10	108.575
S8	C9	H11	108.575	S8	C9	C12	110.674
C9	C12	H13	109.271	C9	C12	H14	109.271
C9	C12	C15	112.194	H10	C9	H11	107.917
H10	C9	C12	110.509	H11	C9	C12	110.509
C12	C15	H16	111.349	C12	C15	H17	111.349
C12	C15	H18	110.929	H13	C12	H14	106.434
H13	C12	C15	109.751	H14	C12	C15	109.751
H16	C15	H17	107.657	H16	C15	H18	107.690
H17	C15	H18	107.690

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.344
2	H	0.102
3	H	0.119
4	H	0.119
5	C	-0.123
6	H	0.102
7	H	0.102
8	S	-0.172
9	C	-0.128
10	H	0.099
11	H	0.099
12	C	-0.131
13	H	0.098
14	H	0.098
15	C	-0.349
16	H	0.102
17	H	0.102
18	H	0.102

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

	x	y	z	Total
	0.939	-1.277	0.000	1.585
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.558	2.402	0.000
y	2.402	-47.188	0.000
z	0.000	0.000	-47.756

Traceless
	x	y	z
x	3.914	2.402	0.000
y	2.402	-1.531	0.000
z	0.000	0.000	-2.383

Polar
3z²-r²	-4.766
x²-y²	3.631
xy	2.402
xz	0.000
yz	0.000

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

	x	y	z
x	13.057	2.742	0.000
y	2.742	12.673	0.000
z	0.000	0.000	9.117

<r²> (average value of r²) Å²

<r²>	362.123
(<r²>)^1/2	19.030

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

using model chemistry: BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

States and conformations

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