CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-594.827624
Energy at 298.15K	-594.840361
HF Energy	-593.926584
Nuclear repulsion energy	300.175879

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3012	20.93
2	A'	3173	3007	30.52
3	A'	3095	2934	17.47
4	A'	3093	2932	36.31
5	A'	3089	2928	24.05
6	A'	3080	2920	35.22
7	A'	3077	2916	13.40
8	A'	1528	1448	5.18
9	A'	1522	1443	1.83
10	A'	1512	1433	0.67
11	A'	1510	1432	0.22
12	A'	1500	1422	6.79
13	A'	1441	1366	2.67
14	A'	1436	1361	2.71
15	A'	1406	1333	2.13
16	A'	1340	1270	19.71
17	A'	1296	1229	29.27
18	A'	1145	1085	2.73
19	A'	1091	1034	2.52
20	A'	1078	1022	0.15
21	A'	1019	966	3.07
22	A'	931	882	1.94
23	A'	795	754	1.15
24	A'	719	682	0.67
25	A'	391	370	0.21
26	A'	308	292	0.50
27	A'	276	262	0.79
28	A'	108	102	0.18
29	A"	3186	3020	22.89
30	A"	3171	3006	50.65
31	A"	3151	2987	0.61
32	A"	3147	2983	14.49
33	A"	3130	2967	3.30
34	A"	1517	1438	8.02
35	A"	1507	1429	8.24
36	A"	1338	1268	0.49
37	A"	1284	1217	0.00
38	A"	1264	1198	0.11
39	A"	1092	1035	0.97
40	A"	1062	1006	0.02
41	A"	891	845	0.05
42	A"	809	767	2.65
43	A"	774	734	1.38
44	A"	259	245	0.15
45	A"	245	232	0.01
46	A"	112	106	1.03
47	A"	50	47	0.27
48	A"	36	34	0.20

Unscaled Zero Point Vibrational Energy (zpe) 36080.3 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 34200.6 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 MP2/TZVP

A	B	C
0.37782	0.03436	0.03245

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

Geometric Data calculated at MP2/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.741	2.529	0.000
H2	2.811	2.735	0.000
H3	1.289	2.985	0.853
H4	1.289	2.985	-0.853
C5	1.496	1.017	0.000
H6	1.962	0.575	-0.901
H7	1.962	0.575	0.901
S8	0.000	0.714	0.000
C9	-0.112	-0.803	0.000
H10	0.375	-1.229	-0.878
H11	0.375	-1.229	0.878
C12	-1.582	-1.249	0.000
H13	-2.072	-0.842	0.894
H14	-2.072	-0.842	-0.894
C15	-1.680	-2.775	0.000
H16	-1.184	-3.185	-0.853
H17	-1.184	-3.185	0.853
H18	-2.726	-3.079	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		1.0902	1.0675	1.0675	1.5313	2.1635	2.1635	2.5150	3.8121	4.0938	4.0938	5.0312	5.1671	5.1671	6.3110	6.4757	6.4757	7.1696
H2	1.0902		1.7625	1.7625	2.1633	2.4900	2.4900	3.4623	4.5888	4.7347	4.7347	5.9304	6.1187	6.1187	7.1079	7.1928	7.1928	8.0289
H3	1.0675	1.7625		1.7065	2.1545	3.0562	2.5027	2.7477	4.1278	4.6468	4.3123	5.1865	5.0940	5.3850	6.5360	6.8631	6.6477	7.3231
H4	1.0675	1.7625	1.7065		2.1545	2.5027	3.0562	2.7477	4.1278	4.3123	4.6468	5.1865	5.3850	5.0940	6.5360	6.6477	6.8631	7.3231
C5	1.5313	2.1633	2.1545	2.1545		1.1071	1.1071	1.5261	2.4283	2.6597	2.6597	3.8221	4.1212	4.1212	4.9461	5.0568	5.0568	5.8826
H6	2.1635	2.4900	3.0562	2.5027	1.1071		1.8029	2.1632	2.6474	2.4024	2.9896	4.0860	4.6368	4.2752	5.0291	4.9026	5.2067	6.0115
H7	2.1635	2.4900	2.5027	3.0562	1.1071	1.8029		2.1632	2.6474	2.9896	2.4024	4.0860	4.2752	4.6368	5.0291	5.2067	4.9026	6.0115
S8	2.5150	3.4623	2.7477	2.7477	1.5261	2.1632	2.1632		1.5205	2.1648	2.1648	2.5208	2.7409	2.7409	3.8717	4.1631	4.1631	4.6709
C9	3.8121	4.5888	4.1278	4.1278	2.4283	2.6474	2.6474	1.5205		1.0908	1.0908	1.5364	2.1548	2.1548	2.5194	2.7484	2.7484	3.4666
H10	4.0938	4.7347	4.6468	4.3123	2.6597	2.4024	2.9896	2.1648	1.0908		1.7562	2.1451	3.0459	2.4776	2.7171	2.5017	3.0419	3.7164
H11	4.0938	4.7347	4.3123	4.6468	2.6597	2.9896	2.4024	2.1648	1.0908	1.7562		2.1451	2.4776	3.0459	2.7171	3.0419	2.5017	3.7164
C12	5.0312	5.9304	5.1865	5.1865	3.8221	4.0860	4.0860	2.5208	1.5364	2.1451	2.1451		1.0975	1.0975	1.5287	2.1528	2.1528	2.1584
H13	5.1671	6.1187	5.0940	5.3850	4.1212	4.6368	4.2752	2.7409	2.1548	3.0459	2.4776	1.0975		1.7875	2.1649	3.0543	2.5061	2.4961
H14	5.1671	6.1187	5.3850	5.0940	4.1212	4.2752	4.6368	2.7409	2.1548	2.4776	3.0459	1.0975	1.7875		2.1649	2.5061	3.0543	2.4961
C15	6.3110	7.1079	6.5360	6.5360	4.9461	5.0291	5.0291	3.8717	2.5194	2.7171	2.7171	1.5287	2.1649	2.1649		1.0684	1.0684	1.0897
H16	6.4757	7.1928	6.8631	6.6477	5.0568	4.9026	5.2067	4.1631	2.7484	2.5017	3.0419	2.1528	3.0543	2.5061	1.0684		1.7051	1.7653
H17	6.4757	7.1928	6.6477	6.8631	5.0568	5.2067	4.9026	4.1631	2.7484	3.0419	2.5017	2.1528	2.5061	3.0543	1.0684	1.7051		1.7653
H18	7.1696	8.0289	7.3231	7.3231	5.8826	6.0115	6.0115	4.6709	3.4666	3.7164	3.7164	2.1584	2.4961	2.4961	1.0897	1.7653	1.7653

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	109.110	C1	C5	H7	109.110
C1	C5	S8	110.690	H2	C1	H3	109.537
H2	C1	H4	109.537	H2	C1	C5	110.083
H3	C1	H4	106.127	H3	C1	C5	110.738
H4	C1	C5	110.738	C5	S8	C9	105.696
H6	C5	H7	109.020	H6	C5	S8	109.442
H7	C5	S8	109.442	S8	C9	H10	110.917
S8	C9	H11	110.917	S8	C9	C12	111.097
C9	C12	H13	108.640	C9	C12	H14	108.640
C9	C12	C15	110.560	H10	C9	H11	107.221
H10	C9	C12	108.273	H11	C9	C12	108.273
C12	C15	H16	110.727	C12	C15	H17	110.727
C12	C15	H18	109.904	H13	C12	H14	109.048
H13	C12	C15	109.957	H14	C12	C15	109.957
H16	C15	H17	105.874	H16	C15	H18	109.768
H17	C15	H18	109.768

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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