CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-595.470338
Energy at 298.15K	-595.482849
Nuclear repulsion energy	297.356893

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	3015	21.54
2	A'	3061	3011	31.39
3	A'	2991	2942	25.40
4	A'	2985	2935	41.44
5	A'	2980	2930	18.25
6	A'	2976	2926	28.18
7	A'	2963	2914	22.22
8	A'	1490	1466	3.99
9	A'	1487	1463	2.43
10	A'	1475	1450	0.67
11	A'	1470	1446	1.39
12	A'	1461	1437	10.50
13	A'	1389	1366	0.57
14	A'	1388	1365	4.49
15	A'	1346	1323	1.40
16	A'	1277	1256	20.08
17	A'	1230	1210	37.37
18	A'	1100	1082	3.10
19	A'	1051	1033	6.15
20	A'	1039	1022	0.34
21	A'	983	967	5.93
22	A'	896	881	3.13
23	A'	749	737	1.74
24	A'	678	667	0.75
25	A'	373	367	0.39
26	A'	293	288	0.71
27	A'	264	260	0.87
28	A'	102	100	0.33
29	A"	3074	3023	23.49
30	A"	3055	3005	51.10
31	A"	3027	2977	6.38
32	A"	3020	2970	17.88
33	A"	3004	2954	5.83
34	A"	1482	1457	7.61
35	A"	1475	1451	8.41
36	A"	1296	1275	0.17
37	A"	1239	1219	0.05
38	A"	1217	1197	0.00
39	A"	1050	1033	1.66
40	A"	1022	1005	0.16
41	A"	855	841	0.10
42	A"	779	766	6.57
43	A"	739	727	4.24
44	A"	248	244	0.08
45	A"	241	237	0.02
46	A"	118	116	0.94
47	A"	71	70	0.38
48	A"	47	46	0.31

Unscaled Zero Point Vibrational Energy (zpe) 34809.6 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 34235.2 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 PBEPBEultrafine/6-31G*

A	B	C
0.37883	0.03360	0.03179

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.385	2.291	0.000
H2	3.488	2.276	0.000
H3	2.051	2.846	0.893
H4	2.051	2.846	-0.893
C5	1.837	0.863	0.000
H6	2.187	0.314	-0.893
H7	2.187	0.314	0.893
S8	0.000	0.895	0.000
C9	-0.339	-0.911	0.000
H10	0.128	-1.366	-0.894
H11	0.128	-1.366	0.894
C12	-1.849	-1.173	0.000
H13	-2.302	-0.690	0.886
H14	-2.302	-0.690	-0.886
C15	-2.174	-2.672	0.000
H16	-1.756	-3.173	-0.892
H17	-1.756	-3.173	0.892
H18	-3.264	-2.842	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		1.1036	1.1030	1.1030	1.5294	2.1787	2.1787	2.7636	4.2036	4.3897	4.3897	5.4704	5.6248	5.6248	6.7387	6.9136	6.9136	7.6325
H2	1.1036		1.7856	1.7856	2.1731	2.5184	2.5184	3.7519	4.9802	5.0357	5.0357	6.3547	6.5658	6.5658	7.5192	7.6151	7.6151	8.4725
H3	1.1030	1.7856		1.7851	2.1853	3.1018	2.5362	2.9685	4.5413	4.9634	4.6309	5.6710	5.6084	5.8835	7.0067	7.3422	7.1222	7.8358
H4	1.1030	1.7856	1.7851		2.1853	2.5362	3.1018	2.9685	4.5413	4.6309	4.9634	5.6710	5.8835	5.6084	7.0067	7.1222	7.3422	7.8358
C5	1.5294	2.1731	2.1853	2.1853		1.1053	1.1053	1.8376	2.8075	2.9481	2.9481	4.2112	4.5089	4.5089	5.3463	5.4769	5.4769	6.3045
H6	2.1787	2.5184	3.1018	2.5362	1.1053		1.7865	2.4324	2.9454	2.6573	3.2022	4.3926	4.9315	4.5995	5.3594	5.2633	5.5577	6.3610
H7	2.1787	2.5184	2.5362	3.1018	1.1053	1.7865		2.4324	2.9454	3.2022	2.6573	4.3926	4.5995	4.9315	5.3594	5.5577	5.2633	6.3610
S8	2.7636	3.7519	2.9685	2.9685	1.8376	2.4324	2.4324		1.8369	2.4346	2.4346	2.7737	2.9317	2.9317	4.1767	4.5193	4.5193	4.9613
C9	4.2036	4.9802	4.5413	4.5413	2.8075	2.9454	2.9454	1.8369		1.1064	1.1064	1.5329	2.1650	2.1650	2.5432	2.8144	2.8144	3.5049
H10	4.3897	5.0357	4.9634	4.6309	2.9481	2.6573	3.2022	2.4346	1.1064		1.7873	2.1783	3.0868	2.5223	2.7928	2.6102	3.1622	3.8051
H11	4.3897	5.0357	4.6309	4.9634	2.9481	3.2022	2.6573	2.4346	1.1064	1.7873		2.1783	2.5223	3.0868	2.7928	3.1622	2.6102	3.8051
C12	5.4704	6.3547	5.6710	5.6710	4.2112	4.3926	4.3926	2.7737	1.5329	2.1783	2.1783		1.1057	1.1057	1.5339	2.1919	2.1919	2.1880
H13	5.6248	6.5658	5.6084	5.8835	4.5089	4.9315	4.5995	2.9317	2.1650	3.0868	2.5223	1.1057		1.7714	2.1746	3.1019	2.5423	2.5181
H14	5.6248	6.5658	5.8835	5.6084	4.5089	4.5995	4.9315	2.9317	2.1650	2.5223	3.0868	1.1057	1.7714		2.1746	2.5423	3.1019	2.5181
C15	6.7387	7.5192	7.0067	7.0067	5.3463	5.3594	5.3594	4.1767	2.5432	2.7928	2.7928	1.5339	2.1746	2.1746		1.1046	1.1046	1.1033
H16	6.9136	7.6151	7.3422	7.1222	5.4769	5.2633	5.5577	4.5193	2.8144	2.6102	3.1622	2.1919	3.1019	2.5423	1.1046		1.7830	1.7824
H17	6.9136	7.6151	7.1222	7.3422	5.4769	5.5577	5.2633	4.5193	2.8144	3.1622	2.6102	2.1919	2.5423	3.1019	1.1046	1.7830		1.7824
H18	7.6325	8.4725	7.8358	7.8358	6.3045	6.3610	6.3610	4.9613	3.5049	3.8051	3.8051	2.1880	2.5181	2.5181	1.1033	1.7824	1.7824

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	110.539	C1	C5	H7	110.539
C1	C5	S8	109.995	H2	C1	H3	108.038
H2	C1	H4	108.038	H2	C1	C5	110.196
H3	C1	H4	108.045	H3	C1	C5	111.201
H4	C1	C5	111.201	C5	S8	C9	99.644
H6	C5	H7	107.837	H6	C5	S8	108.938
H7	C5	S8	108.938	S8	C9	H10	109.085
S8	C9	H11	109.085	S8	C9	C12	110.470
C9	C12	H13	109.204	C9	C12	H14	109.204
C9	C12	C15	112.047	H10	C9	H11	107.745
H10	C9	C12	110.199	H11	C9	C12	110.199
C12	C15	H16	111.312	C12	C15	H17	111.312
C12	C15	H18	111.080	H13	C12	H14	106.460
H13	C12	C15	109.883	H14	C12	C15	109.883
H16	C15	H17	107.628	H16	C15	H18	107.663
H17	C15	H18	107.663

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.495
2	H	0.166
3	H	0.178
4	H	0.178
5	C	-0.432
6	H	0.179
7	H	0.179
8	S	0.091
9	C	-0.433
10	H	0.174
11	H	0.174
12	C	-0.294
13	H	0.168
14	H	0.168
15	C	-0.486
16	H	0.159
17	H	0.159
18	H	0.165

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

	x	y	z	Total
	0.972	-1.322	0.000	1.641
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.256	2.571	0.000
y	2.571	-46.858	0.000
z	0.000	0.000	-47.669

Traceless
	x	y	z
x	4.008	2.571	0.000
y	2.571	-1.396	0.000
z	0.000	0.000	-2.612

Polar
3z²-r²	-5.224
x²-y²	3.602
xy	2.571
xz	0.000
yz	0.000

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

	x	y	z
x	12.373	2.498	0.000
y	2.498	11.983	0.000
z	0.000	0.000	8.672

<r²> (average value of r²) Å²

<r²>	357.466
(<r²>)^1/2	18.907

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

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

States and conformations

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