CCCBDB calculation results Page

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

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-595.007229
Energy at 298.15K	-595.019954
HF Energy	-593.945996
Nuclear repulsion energy	301.509535

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3016	16.29
2	A'	3166	3012	24.81
3	A'	3085	2936	20.85
4	A'	3081	2932	22.06
5	A'	3078	2928	24.67
6	A'	3074	2925	22.99
7	A'	3062	2914	21.51
8	A'	1519	1445	4.98
9	A'	1516	1443	2.66
10	A'	1503	1430	0.51
11	A'	1496	1424	0.98
12	A'	1487	1414	7.11
13	A'	1416	1347	1.37
14	A'	1415	1346	4.45
15	A'	1370	1304	0.41
16	A'	1301	1238	13.76
17	A'	1254	1193	23.51
18	A'	1131	1076	2.60
19	A'	1079	1026	2.87
20	A'	1072	1020	0.41
21	A'	1011	962	3.84
22	A'	924	879	2.10
23	A'	796	757	0.85
24	A'	724	689	0.23
25	A'	385	366	0.18
26	A'	308	293	0.45
27	A'	271	258	0.66
28	A'	104	99	0.22
29	A"	3175	3021	16.10
30	A"	3163	3009	36.77
31	A"	3137	2985	2.92
32	A"	3131	2979	10.08
33	A"	3114	2963	4.99
34	A"	1514	1440	7.74
35	A"	1507	1434	9.06
36	A"	1328	1264	0.42
37	A"	1272	1210	0.01
38	A"	1248	1187	0.03
39	A"	1072	1020	0.86
40	A"	1046	995	0.07
41	A"	872	830	0.03
42	A"	794	755	3.35
43	A"	753	716	2.06
44	A"	247	235	0.07
45	A"	242	230	0.05
46	A"	118	112	0.83
47	A"	70	67	0.51
48	A"	53	50	0.23

Unscaled Zero Point Vibrational Energy (zpe) 35825.2 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 34087.7 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/Def2TZVPP

A	B	C
0.38636	0.03464	0.03276

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.359	2.251	0.000
H2	3.447	2.234	0.000
H3	2.026	2.796	0.881
H4	2.026	2.796	-0.881
C5	1.808	0.834	0.000
H6	2.142	0.291	-0.884
H7	2.142	0.291	0.884
S8	0.000	0.886	0.000
C9	-0.330	-0.891	0.000
H10	0.128	-1.337	-0.885
H11	0.128	-1.337	0.885
C12	-1.830	-1.145	0.000
H13	-2.273	-0.670	0.876
H14	-2.273	-0.670	-0.876
C15	-2.144	-2.636	0.000
H16	-1.725	-3.121	-0.881
H17	-1.725	-3.121	0.881
H18	-3.218	-2.811	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		1.0889	1.0882	1.0882	1.5205	2.1613	2.1613	2.7251	4.1362	4.3165	4.3165	5.3922	5.5456	5.5456	6.6449	6.8057	6.8057	7.5319
H2	1.0889		1.7645	1.7645	2.1560	2.5021	2.5021	3.7015	4.9032	4.9550	4.9550	6.2662	6.4749	6.4749	7.4146	7.4974	7.4974	8.3597
H3	1.0882	1.7645		1.7630	2.1614	3.0665	2.5075	2.9199	4.4635	4.8782	4.5473	5.5829	5.5217	5.7947	6.9037	7.2239	7.0057	7.7273
H4	1.0882	1.7645	1.7630		2.1614	2.5075	3.0665	2.9199	4.4635	4.5473	4.8782	5.5829	5.7947	5.5217	6.9037	7.0057	7.2239	7.7273
C5	1.5205	2.1560	2.1614	2.1614		1.0899	1.0899	1.8085	2.7476	2.8839	2.8839	4.1410	4.4365	4.4365	5.2587	5.3761	5.3761	6.2087
H6	2.1613	2.5021	3.0665	2.5075	1.0899		1.7674	2.3926	2.8797	2.5896	3.1358	4.3150	4.8492	4.5186	5.2645	5.1574	5.4509	6.2559
H7	2.1613	2.5021	2.5075	3.0665	1.0899	1.7674		2.3926	2.8797	3.1358	2.5896	4.3150	4.5186	4.8492	5.2645	5.4509	5.1574	6.2559
S8	2.7251	3.7015	2.9199	2.9199	1.8085	2.3926	2.3926		1.8082	2.3960	2.3960	2.7338	2.8907	2.8907	4.1231	4.4512	4.4512	4.9018
C9	4.1362	4.9032	4.4635	4.4635	2.7476	2.8797	2.8797	1.8082		1.0913	1.0913	1.5206	2.1426	2.1426	2.5161	2.7737	2.7737	3.4676
H10	4.3165	4.9550	4.8782	4.5473	2.8839	2.5896	3.1358	2.3960	1.0913		1.7692	2.1570	3.0513	2.4920	2.7624	2.5727	3.1201	3.7621
H11	4.3165	4.9550	4.5473	4.8782	2.8839	3.1358	2.5896	2.3960	1.0913	1.7692		2.1570	2.4920	3.0513	2.7624	3.1201	2.5727	3.7621
C12	5.3922	6.2662	5.5829	5.5829	4.1410	4.3150	4.3150	2.7338	1.5206	2.1570	2.1570		1.0907	1.0907	1.5236	2.1665	2.1665	2.1690
H13	5.5456	6.4749	5.5217	5.7947	4.4365	4.8492	4.5186	2.8907	2.1426	3.0513	2.4920	1.0907		1.7522	2.1561	3.0654	2.5120	2.4992
H14	5.5456	6.4749	5.7947	5.5217	4.4365	4.5186	4.8492	2.8907	2.1426	2.4920	3.0513	1.0907	1.7522		2.1561	2.5120	3.0654	2.4992
C15	6.6449	7.4146	6.9037	6.9037	5.2587	5.2645	5.2645	4.1231	2.5161	2.7624	2.7624	1.5236	2.1561	2.1561		1.0894	1.0894	1.0885
H16	6.8057	7.4974	7.2239	7.0057	5.3761	5.1574	5.4509	4.4512	2.7737	2.5727	3.1201	2.1665	3.0654	2.5120	1.0894		1.7613	1.7609
H17	6.8057	7.4974	7.0057	7.2239	5.3761	5.4509	5.1574	4.4512	2.7737	3.1201	2.5727	2.1665	2.5120	3.0654	1.0894	1.7613		1.7609
H18	7.5319	8.3597	7.7273	7.7273	6.2087	6.2559	6.2559	4.9018	3.4676	3.7621	3.7621	2.1690	2.4992	2.4992	1.0885	1.7609	1.7609

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	110.697	C1	C5	H7	110.697
C1	C5	S8	109.588	H2	C1	H3	108.287
H2	C1	H4	108.287	H2	C1	C5	110.335
H3	C1	H4	108.208	H3	C1	C5	110.816
H4	C1	C5	110.816	C5	S8	C9	98.875
H6	C5	H7	108.347	H6	C5	S8	108.730
H7	C5	S8	108.730	S8	C9	H10	108.929
S8	C9	H11	108.929	S8	C9	C12	110.118
C9	C12	H13	109.159	C9	C12	H14	109.159
C9	C12	C15	111.483	H10	C9	H11	108.304
H10	C9	C12	110.258	H11	C9	C12	110.258
C12	C15	H16	110.920	C12	C15	H17	110.920
C12	C15	H18	111.176	H13	C12	H14	106.887
H13	C12	C15	110.017	H14	C12	C15	110.017
H16	C15	H17	107.874	H16	C15	H18	107.904
H17	C15	H18	107.904

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

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