CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-594.718409
Energy at 298.15K	-594.731283
HF Energy	-593.858651
Nuclear repulsion energy	300.538240

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 MP2/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3025	19.50
2	A'	3224	3019	27.73
3	A'	3136	2937	23.32
4	A'	3135	2936	20.56
5	A'	3131	2932	26.24
6	A'	3126	2927	24.33
7	A'	3116	2918	18.74
8	A'	1567	1468	2.78
9	A'	1564	1464	1.21
10	A'	1552	1454	0.47
11	A'	1550	1452	1.59
12	A'	1541	1443	11.08
13	A'	1466	1373	0.62
14	A'	1466	1373	2.51
15	A'	1428	1337	2.05
16	A'	1363	1276	20.39
17	A'	1313	1229	28.11
18	A'	1159	1085	2.81
19	A'	1107	1037	4.23
20	A'	1096	1026	0.16
21	A'	1036	970	2.89
22	A'	943	883	1.90
23	A'	812	760	0.75
24	A'	736	689	0.31
25	A'	397	371	0.26
26	A'	313	293	0.64
27	A'	281	263	0.77
28	A'	111	104	0.25
29	A"	3238	3033	20.49
30	A"	3222	3017	42.28
31	A"	3194	2991	5.25
32	A"	3189	2987	17.97
33	A"	3173	2971	4.91
34	A"	1559	1460	6.07
35	A"	1552	1453	6.40
36	A"	1364	1277	0.25
37	A"	1313	1230	0.00
38	A"	1292	1210	0.06
39	A"	1120	1049	1.12
40	A"	1091	1022	0.05
41	A"	903	846	0.09
42	A"	818	766	3.77
43	A"	773	724	2.42
44	A"	265	248	0.09
45	A"	258	242	0.02
46	A"	123	115	0.99
47	A"	64	60	0.29
48	A"	48	45	0.28

Unscaled Zero Point Vibrational Energy (zpe) 36726.9 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 34394.7 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 MP2/6-31G**

A	B	C
0.38291	0.03437	0.03249

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

Geometric Data calculated at MP2/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.386	2.243	0.000
H2	3.475	2.206	0.000
H3	2.064	2.794	0.882
H4	2.064	2.794	-0.882
C5	1.814	0.833	0.000
H6	2.153	0.288	-0.882
H7	2.153	0.288	0.882
S8	0.000	0.893	0.000
C9	-0.341	-0.887	0.000
H10	0.113	-1.342	-0.883
H11	0.113	-1.342	0.883
C12	-1.842	-1.147	0.000
H13	-2.289	-0.673	0.876
H14	-2.289	-0.673	-0.876
C15	-2.158	-2.638	0.000
H16	-1.741	-3.125	-0.881
H17	-1.741	-3.125	0.881
H18	-3.234	-2.810	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		1.0892	1.0885	1.0885	1.5220	2.1575	2.1575	2.7415	4.1515	4.3360	4.3360	5.4192	5.5790	5.5790	6.6693	6.8286	6.8286	7.5578
H2	1.0892		1.7643	1.7643	2.1550	2.4905	2.4905	3.7144	4.9118	4.9669	4.9669	6.2856	6.5018	6.5018	7.4295	7.5102	7.5102	8.3766
H3	1.0885	1.7643		1.7643	2.1648	3.0658	2.5071	2.9412	4.4846	4.9019	4.5730	5.6182	5.5647	5.8359	6.9364	7.2542	7.0366	7.7621
H4	1.0885	1.7643	1.7643		2.1648	2.5071	3.0658	2.9412	4.4846	4.5730	4.9019	5.6182	5.8359	5.5647	6.9364	7.0366	7.2542	7.7621
C5	1.5220	2.1550	2.1648	2.1648		1.0910	1.0910	1.8151	2.7570	2.8988	2.8988	4.1575	4.4572	4.4572	5.2751	5.3926	5.3926	6.2251
H6	2.1575	2.4905	3.0658	2.5071	1.0910		1.7647	2.4047	2.8949	2.6116	3.1524	4.3360	4.8732	4.5448	5.2852	5.1786	5.4707	6.2770
H7	2.1575	2.4905	2.5071	3.0658	1.0910	1.7647		2.4047	2.8949	3.1524	2.6116	4.3360	4.5448	4.8732	5.2852	5.4707	5.1786	6.2770
S8	2.7415	3.7144	2.9412	2.9412	1.8151	2.4047	2.4047		1.8130	2.4065	2.4065	2.7486	2.9085	2.9085	4.1389	4.4673	4.4673	4.9167
C9	4.1515	4.9118	4.4846	4.4846	2.7570	2.8949	2.8949	1.8130		1.0923	1.0923	1.5236	2.1466	2.1466	2.5238	2.7832	2.7832	3.4739
H10	4.3360	4.9669	4.9019	4.5730	2.8988	2.6116	3.1524	2.4065	1.0923		1.7664	2.1544	3.0516	2.4933	2.7604	2.5724	3.1195	3.7601
H11	4.3360	4.9669	4.5730	4.9019	2.8988	3.1524	2.6116	2.4065	1.0923	1.7664		2.1544	2.4933	3.0516	2.7604	3.1195	2.5724	3.7601
C12	5.4192	6.2856	5.6182	5.6182	4.1575	4.3360	4.3360	2.7486	1.5236	2.1544	2.1544		1.0915	1.0915	1.5246	2.1682	2.1682	2.1689
H13	5.5790	6.5018	5.5647	5.8359	4.4572	4.8732	4.5448	2.9085	2.1466	3.0516	2.4933	1.0915		1.7525	2.1554	3.0661	2.5123	2.4955
H14	5.5790	6.5018	5.8359	5.5647	4.4572	4.5448	4.8732	2.9085	2.1466	2.4933	3.0516	1.0915	1.7525		2.1554	2.5123	3.0661	2.4955
C15	6.6693	7.4295	6.9364	6.9364	5.2751	5.2852	5.2852	4.1389	2.5238	2.7604	2.7604	1.5246	2.1554	2.1554		1.0900	1.0900	1.0892
H16	6.8286	7.5102	7.2542	7.0366	5.3926	5.1786	5.4707	4.4673	2.7832	2.5724	3.1195	2.1682	3.0661	2.5123	1.0900		1.7627	1.7619
H17	6.8286	7.5102	7.0366	7.2542	5.3926	5.4707	5.1786	4.4673	2.7832	3.1195	2.5724	2.1682	2.5123	3.0661	1.0900	1.7627		1.7619
H18	7.5578	8.3766	7.7621	7.7621	6.2251	6.2770	6.2770	4.9167	3.4739	3.7601	3.7601	2.1689	2.4955	2.4955	1.0892	1.7619	1.7619

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	110.220	C1	C5	H7	110.220
C1	C5	S8	110.161	H2	C1	H3	108.224
H2	C1	H4	108.224	H2	C1	C5	110.129
H3	C1	H4	108.270	H3	C1	C5	110.950
H4	C1	C5	110.950	C5	S8	C9	98.911
H6	C5	H7	107.949	H6	C5	S8	109.123
H7	C5	S8	109.123	S8	C9	H10	109.333
S8	C9	H11	109.333	S8	C9	C12	110.631
C9	C12	H13	109.224	C9	C12	H14	109.224
C9	C12	C15	111.779	H10	C9	H11	107.912
H10	C9	C12	109.791	H11	C9	C12	109.791
C12	C15	H16	110.953	C12	C15	H17	110.953
C12	C15	H18	111.059	H13	C12	H14	106.792
H13	C12	C15	109.845	H14	C12	C15	109.845
H16	C15	H17	107.924	H16	C15	H18	107.906
H17	C15	H18	107.906

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

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