CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-595.881611
Energy at 298.15K	-595.894010
Nuclear repulsion energy	295.171173

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3015	3004	30.22
2	A'	3014	3002	42.92
3	A'	2959	2947	28.22
4	A'	2957	2945	51.35
5	A'	2956	2944	42.77
6	A'	2950	2939	21.37
7	A'	2945	2934	9.88
8	A'	1476	1470	4.35
9	A'	1472	1466	2.42
10	A'	1461	1456	0.96
11	A'	1454	1448	0.64
12	A'	1445	1440	7.18
13	A'	1378	1373	1.16
14	A'	1376	1371	3.21
15	A'	1332	1327	0.58
16	A'	1270	1265	20.92
17	A'	1222	1218	43.84
18	A'	1083	1079	2.92
19	A'	1032	1028	5.25
20	A'	1001	997	0.20
21	A'	955	952	4.89
22	A'	874	871	2.19
23	A'	710	708	2.81
24	A'	634	632	2.02
25	A'	369	367	0.31
26	A'	283	282	0.74
27	A'	264	263	0.81
28	A'	101	101	0.31
29	A"	3028	3017	34.99
30	A"	3013	3001	79.55
31	A"	2995	2983	0.04
32	A"	2991	2979	17.23
33	A"	2972	2960	0.21
34	A"	1467	1462	7.35
35	A"	1458	1452	8.38
36	A"	1290	1285	0.18
37	A"	1233	1229	0.12
38	A"	1209	1204	0.09
39	A"	1040	1036	3.35
40	A"	1010	1006	0.01
41	A"	852	849	0.63
42	A"	776	773	7.14
43	A"	737	734	3.66
44	A"	237	236	0.00
45	A"	232	231	0.09
46	A"	108	107	0.87
47	A"	58	58	0.47
48	A"	38	37	0.25

Unscaled Zero Point Vibrational Energy (zpe) 34366.4 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 34232.4 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/6-311G**

A	B	C
0.37450	0.03292	0.03115

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.427	2.297	0.000
H2	3.527	2.266	0.000
H3	2.104	2.855	0.890
H4	2.104	2.855	-0.890
C5	1.861	0.868	0.000
H6	2.197	0.319	-0.892
H7	2.197	0.319	0.892
S8	0.000	0.908	0.000
C9	-0.353	-0.919	0.000
H10	0.114	-1.363	-0.892
H11	0.114	-1.363	0.892
C12	-1.871	-1.183	0.000
H13	-2.323	-0.705	0.883
H14	-2.323	-0.705	-0.883
C15	-2.203	-2.691	0.000
H16	-1.792	-3.192	-0.889
H17	-1.792	-3.192	0.889
H18	-3.291	-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		1.1002	1.0991	1.0991	1.5370	2.1820	2.1820	2.7967	4.2514	4.4212	4.4212	5.5301	5.6882	5.6882	6.8062	6.9801	6.9801	7.6948
H2	1.1002		1.7786	1.7786	2.1746	2.5210	2.5210	3.7795	5.0200	5.0615	5.0615	6.4055	6.6203	6.6203	7.5770	7.6727	7.6727	8.5252
H3	1.0991	1.7786		1.7800	2.1910	3.1009	2.5380	3.0023	4.5911	4.9935	4.6646	5.7358	5.6811	5.9513	7.0789	7.4106	7.1938	7.9040
H4	1.0991	1.7786	1.7800		2.1910	2.5380	3.1009	3.0023	4.5911	4.6646	4.9935	5.7358	5.9513	5.6811	7.0789	7.1938	7.4106	7.9040
C5	1.5370	2.1746	2.1910	2.1910		1.0996	1.0996	1.8616	2.8456	2.9714	2.9714	4.2584	4.5565	4.5565	5.4027	5.5336	5.5336	6.3549
H6	2.1820	2.5210	3.1009	2.5380	1.0996		1.7832	2.4427	2.9715	2.6776	3.2174	4.4266	4.9624	4.6343	5.4052	5.3137	5.6042	6.4004
H7	2.1820	2.5210	2.5380	3.1009	1.0996	1.7832		2.4427	2.9715	3.2174	2.6776	4.4266	4.6343	4.9624	5.4052	5.6042	5.3137	6.4004
S8	2.7967	3.7795	3.0023	3.0023	1.8616	2.4427	2.4427		1.8606	2.4423	2.4423	2.8053	2.9624	2.9624	4.2196	4.5617	4.5617	4.9965
C9	4.2514	5.0200	4.5911	4.5911	2.8456	2.9715	2.9715	1.8606		1.1005	1.1005	1.5404	2.1695	2.1695	2.5619	2.8331	2.8331	3.5167
H10	4.4212	5.0615	4.9935	4.6646	2.9714	2.6776	3.2174	2.4423	1.1005		1.7846	2.1832	3.0859	2.5242	2.8156	2.6410	3.1857	3.8215
H11	4.4212	5.0615	4.6646	4.9935	2.9714	3.2174	2.6776	2.4423	1.1005	1.7846		2.1832	2.5242	3.0859	2.8156	3.1857	2.6410	3.8215
C12	5.5301	6.4055	5.7358	5.7358	4.2584	4.4266	4.4266	2.8053	1.5404	2.1832	2.1832		1.1013	1.1013	1.5445	2.1988	2.1988	2.1916
H13	5.6882	6.6203	5.6811	5.9513	4.5565	4.9624	4.6343	2.9624	2.1695	3.0859	2.5242	1.1013		1.7657	2.1772	3.1003	2.5440	2.5154
H14	5.6882	6.6203	5.9513	5.6811	4.5565	4.6343	4.9624	2.9624	2.1695	2.5242	3.0859	1.1013	1.7657		2.1772	2.5440	3.1003	2.5154
C15	6.8062	7.5770	7.0789	7.0789	5.4027	5.4052	5.4052	4.2196	2.5619	2.8156	2.8156	1.5445	2.1772	2.1772		1.1006	1.1006	1.0996
H16	6.9801	7.6727	7.4106	7.1938	5.5336	5.3137	5.6042	4.5617	2.8331	2.6410	3.1857	2.1988	3.1003	2.5440	1.1006		1.7782	1.7763
H17	6.9801	7.6727	7.1938	7.4106	5.5336	5.6042	5.3137	4.5617	2.8331	3.1857	2.6410	2.1988	2.5440	3.1003	1.1006	1.7782		1.7763
H18	7.6948	8.5252	7.9040	7.9040	6.3549	6.4004	6.4004	4.9965	3.5167	3.8215	3.8215	2.1916	2.5154	2.5154	1.0996	1.7763	1.7763

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	110.607	C1	C5	H7	110.607
C1	C5	S8	110.392	H2	C1	H3	107.942
H2	C1	H4	107.942	H2	C1	C5	109.987
H3	C1	H4	108.145	H3	C1	C5	111.348
H4	C1	C5	111.348	C5	S8	C9	99.728
H6	C5	H7	108.362	H6	C5	S8	108.399
H7	C5	S8	108.399	S8	C9	H10	108.397
S8	C9	H11	108.397	S8	C9	C12	110.793
C9	C12	H13	109.294	C9	C12	H14	109.294
C9	C12	C15	112.286	H10	C9	H11	108.359
H10	C9	C12	110.410	H11	C9	C12	110.410
C12	C15	H16	111.354	C12	C15	H17	111.354
C12	C15	H18	110.839	H13	C12	H14	106.577
H13	C12	C15	109.613	H14	C12	C15	109.613
H16	C15	H17	107.772	H16	C15	H18	107.674
H17	C15	H18	107.674

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.298
2	H	0.108
3	H	0.120
4	H	0.120
5	C	-0.356
6	H	0.136
7	H	0.136
8	S	0.070
9	C	-0.344
10	H	0.133
11	H	0.133
12	C	-0.222
13	H	0.121
14	H	0.121
15	C	-0.288
16	H	0.101
17	H	0.101
18	H	0.108

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

	x	y	z	Total
	0.949	-1.319	0.000	1.625
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.734	2.651	0.000
y	2.651	-48.612	0.000
z	0.000	0.000	-49.253

Traceless
	x	y	z
x	4.198	2.651	0.000
y	2.651	-1.618	0.000
z	0.000	0.000	-2.580

Polar
3z²-r²	-5.159
x²-y²	3.877
xy	2.651
xz	0.000
yz	0.000

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

	x	y	z
x	13.859	2.751	0.000
y	2.751	13.517	0.000
z	0.000	0.000	9.216

<r²> (average value of r²) Å²

<r²>	364.765
(<r²>)^1/2	19.099

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

using model chemistry: BLYP/6-311G**

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/6-311G**

States and conformations

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