CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-596.060166
Energy at 298.15K	-596.072798
Nuclear repulsion energy	299.120962

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 B3LYP/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	2986	24.22
2	A'	3085	2983	35.80
3	A'	3028	2928	26.92
4	A'	3024	2924	42.48
5	A'	3020	2921	33.34
6	A'	3019	2919	21.54
7	A'	3011	2911	12.55
8	A'	1512	1462	5.72
9	A'	1506	1456	2.95
10	A'	1497	1448	0.74
11	A'	1491	1442	0.84
12	A'	1483	1434	7.93
13	A'	1416	1369	1.52
14	A'	1413	1367	2.70
15	A'	1372	1327	0.12
16	A'	1301	1258	13.64
17	A'	1254	1213	30.33
18	A'	1116	1080	2.39
19	A'	1061	1026	3.82
20	A'	1041	1007	0.20
21	A'	988	956	4.17
22	A'	903	874	1.73
23	A'	760	735	1.77
24	A'	685	662	0.88
25	A'	383	370	0.23
26	A'	298	288	0.53
27	A'	273	264	0.71
28	A'	105	102	0.28
29	A"	3098	2996	24.53
30	A"	3083	2981	58.10
31	A"	3062	2961	0.96
32	A"	3056	2955	12.70
33	A"	3040	2940	0.50
34	A"	1503	1453	7.51
35	A"	1495	1446	9.05
36	A"	1322	1279	0.35
37	A"	1265	1223	0.00
38	A"	1241	1200	0.03
39	A"	1065	1030	0.76
40	A"	1038	1004	0.05
41	A"	871	842	0.07
42	A"	791	765	3.95
43	A"	749	725	2.66
44	A"	243	235	0.00
45	A"	234	226	0.10
46	A"	115	111	0.86
47	A"	68	66	0.62
48	A"	45	43	0.26

Unscaled Zero Point Vibrational Energy (zpe) 35258.1 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 34094.6 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 B3LYP/6-311+G(3df,2p)

A	B	C
0.38830	0.03382	0.03203

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.358	2.304	0.000
H2	3.449	2.300	0.000
H3	2.023	2.850	0.882
H4	2.023	2.850	-0.882
C5	1.825	0.876	0.000
H6	2.173	0.337	-0.883
H7	2.173	0.337	0.883
S8	0.000	0.884	0.000
C9	-0.331	-0.910	0.000
H10	0.134	-1.353	-0.884
H11	0.134	-1.353	0.884
C12	-1.834	-1.180	0.000
H13	-2.285	-0.706	0.875
H14	-2.285	-0.706	-0.875
C15	-2.154	-2.675	0.000
H16	-1.741	-3.169	-0.882
H17	-1.741	-3.169	0.882
H18	-3.232	-2.845	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		1.0910	1.0903	1.0903	1.5245	2.1642	2.1642	2.7527	4.1908	4.3707	4.3707	5.4508	5.6020	5.6020	6.7195	6.8948	6.8948	7.5995
H2	1.0910		1.7649	1.7649	2.1597	2.5022	2.5022	3.7282	4.9590	5.0114	5.0114	6.3260	6.5329	6.5329	7.4929	7.5911	7.5911	8.4317
H3	1.0903	1.7649		1.7645	2.1716	3.0749	2.5177	2.9559	4.5233	4.9350	4.6083	5.6476	5.5860	5.8559	6.9825	7.3153	7.0995	7.7986
H4	1.0903	1.7649	1.7645		2.1716	2.5177	3.0749	2.9559	4.5233	4.6083	4.9350	5.6476	5.8559	5.5860	6.9825	7.0995	7.3153	7.7986
C5	1.5245	2.1597	2.1716	2.1716		1.0913	1.0913	1.8250	2.7998	2.9342	2.9342	4.1972	4.4902	4.4902	5.3333	5.4643	5.4643	6.2779
H6	2.1642	2.5022	3.0749	2.5177	1.0913		1.7662	2.4081	2.9333	2.6484	3.1836	4.3745	4.9043	4.5783	5.3456	5.2549	5.5433	6.3332
H7	2.1642	2.5022	2.5177	3.0749	1.0913	1.7662		2.4081	2.9333	3.1836	2.6484	4.3745	4.5783	4.9043	5.3456	5.5433	5.2549	6.3332
S8	2.7527	3.7282	2.9559	2.9559	1.8250	2.4081	2.4081		1.8241	2.4086	2.4086	2.7608	2.9179	2.9179	4.1599	4.4983	4.4983	4.9338
C9	4.1908	4.9590	4.5233	4.5233	2.7998	2.9333	2.9333	1.8241		1.0923	1.0923	1.5272	2.1509	2.1509	2.5375	2.8052	2.8052	3.4865
H10	4.3707	5.0114	4.9350	4.6083	2.9342	2.6484	3.1836	2.4086	1.0923		1.7674	2.1643	3.0600	2.5041	2.7863	2.6105	3.1513	3.7857
H11	4.3707	5.0114	4.6083	4.9350	2.9342	3.1836	2.6484	2.4086	1.0923	1.7674		2.1643	2.5041	3.0600	2.7863	3.1513	2.6105	3.7857
C12	5.4508	6.3260	5.6476	5.6476	4.1972	4.3745	4.3745	2.7608	1.5272	2.1643	2.1643		1.0926	1.0926	1.5293	2.1782	2.1782	2.1736
H13	5.6020	6.5329	5.5860	5.8559	4.4902	4.9043	4.5783	2.9179	2.1509	3.0600	2.5041	1.0926		1.7501	2.1591	3.0743	2.5230	2.4973
H14	5.6020	6.5329	5.8559	5.5860	4.4902	4.5783	4.9043	2.9179	2.1509	2.5041	3.0600	1.0926	1.7501		2.1591	2.5230	3.0743	2.4973
C15	6.7195	7.4929	6.9825	6.9825	5.3333	5.3456	5.3456	4.1599	2.5375	2.7863	2.7863	1.5293	2.1591	2.1591		1.0918	1.0918	1.0907
H16	6.8948	7.5911	7.3153	7.0995	5.4643	5.2549	5.5433	4.4983	2.8052	2.6105	3.1513	2.1782	3.0743	2.5230	1.0918		1.7632	1.7618
H17	6.8948	7.5911	7.0995	7.3153	5.4643	5.5433	5.2549	4.4983	2.8052	3.1513	2.6105	2.1782	2.5230	3.0743	1.0918	1.7632		1.7618
H18	7.5995	8.4317	7.7986	7.7986	6.2779	6.3332	6.3332	4.9338	3.4865	3.7857	3.7857	2.1736	2.4973	2.4973	1.0907	1.7618	1.7618

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	110.563	C1	C5	H7	110.563
C1	C5	S8	110.211	H2	C1	H3	108.017
H2	C1	H4	108.017	H2	C1	C5	110.222
H3	C1	H4	108.033	H3	C1	C5	111.214
H4	C1	C5	111.214	C5	S8	C9	100.216
H6	C5	H7	108.035	H6	C5	S8	108.702
H7	C5	S8	108.702	S8	C9	H10	108.751
S8	C9	H11	108.751	S8	C9	C12	110.621
C9	C12	H13	109.250	C9	C12	H14	109.250
C9	C12	C15	112.238	H10	C9	H11	108.005
H10	C9	C12	110.323	H11	C9	C12	110.323
C12	C15	H16	111.315	C12	C15	H17	111.315
C12	C15	H18	111.011	H13	C12	H14	106.432
H13	C12	C15	109.750	H14	C12	C15	109.750
H16	C15	H17	107.703	H16	C15	H18	107.659
H17	C15	H18	107.659

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.546
2	H	0.146
3	H	0.165
4	H	0.165
5	C	-0.119
6	H	0.164
7	H	0.164
8	S	-0.352
9	C	-0.269
10	H	0.171
11	H	0.171
12	C	-0.109
13	H	0.163
14	H	0.163
15	C	-0.525
16	H	0.152
17	H	0.152
18	H	0.144

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

	x	y	z	Total
	0.926	-1.248	0.000	1.554
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	14.277	2.706	0.000
y	2.706	14.251	0.000
z	0.000	0.000	10.507

<r²> (average value of r²) Å²

<r²>	355.562
(<r²>)^1/2	18.856

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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: B3LYP/6-311+G(3df,2p)

States and conformations

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