CCCBDB calculation results Page

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

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-596.078449
Energy at 298.15K	-596.090995
HF Energy	-596.078449
Nuclear repulsion energy	299.135927

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	2995	27.88
2	A'	3089	2991	40.37
3	A'	3028	2932	29.95
4	A'	3028	2932	35.56
5	A'	3024	2928	34.87
6	A'	3019	2924	32.75
7	A'	3014	2918	14.39
8	A'	1518	1469	3.72
9	A'	1514	1466	1.95
10	A'	1503	1455	0.38
11	A'	1495	1447	0.93
12	A'	1487	1440	7.51
13	A'	1417	1372	1.12
14	A'	1413	1369	1.91
15	A'	1367	1324	0.06
16	A'	1295	1254	15.85
17	A'	1245	1206	37.00
18	A'	1116	1081	2.20
19	A'	1060	1027	3.54
20	A'	1042	1009	0.20
21	A'	986	955	4.35
22	A'	901	872	2.08
23	A'	756	732	2.28
24	A'	683	661	1.14
25	A'	368	356	0.30
26	A'	292	283	0.49
27	A'	258	250	0.86
28	A'	98	95	0.27
29	A"	3104	3006	30.62
30	A"	3088	2990	69.35
31	A"	3067	2970	0.39
32	A"	3062	2965	15.89
33	A"	3045	2949	1.61
34	A"	1510	1463	6.27
35	A"	1502	1454	7.36
36	A"	1322	1280	0.27
37	A"	1266	1226	0.00
38	A"	1241	1202	0.05
39	A"	1058	1024	0.78
40	A"	1032	999	0.09
41	A"	860	833	0.02
42	A"	782	757	3.51
43	A"	739	716	2.52
44	A"	238	230	0.03
45	A"	233	225	0.12
46	A"	111	108	0.89
47	A"	67	65	0.53
48	A"	40	39	0.26

Unscaled Zero Point Vibrational Energy (zpe) 35237.0 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 34120.0 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 TPSSh/cc-pVTZ

A	B	C
0.38549	0.03392	0.03211

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.358	2.296	0.000
H2	3.450	2.285	0.000
H3	2.022	2.840	0.884
H4	2.022	2.840	-0.884
C5	1.824	0.867	0.000
H6	2.171	0.328	-0.885
H7	2.171	0.328	0.885
S8	0.000	0.884	0.000
C9	-0.330	-0.909	0.000
H10	0.132	-1.354	-0.886
H11	0.132	-1.354	0.886
C12	-1.836	-1.171	0.000
H13	-2.284	-0.697	0.878
H14	-2.284	-0.697	-0.878
C15	-2.153	-2.668	0.000
H16	-1.738	-3.160	-0.883
H17	-1.738	-3.160	0.883
H18	-3.232	-2.836	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		1.0924	1.0915	1.0915	1.5258	2.1655	2.1655	2.7483	4.1827	4.3657	4.3657	5.4411	5.5921	5.5921	6.7075	6.8791	6.8791	7.5885
H2	1.0924		1.7696	1.7696	2.1580	2.4998	2.4998	3.7238	4.9489	5.0037	5.0037	6.3155	6.5222	6.5222	7.4787	7.5727	7.5727	8.4190
H3	1.0915	1.7696		1.7686	2.1715	3.0760	2.5159	2.9486	4.5128	4.9286	4.5998	5.6346	5.5718	5.8437	6.9678	7.2979	7.0805	7.7846
H4	1.0915	1.7696	1.7686		2.1715	2.5159	3.0760	2.9486	4.5128	4.5998	4.9286	5.6346	5.8437	5.5718	6.9678	7.0805	7.2979	7.7846
C5	1.5258	2.1580	2.1715	2.1715		1.0926	1.0926	1.8240	2.7913	2.9287	2.9287	4.1886	4.4817	4.4817	5.3208	5.4479	5.4479	6.2668
H6	2.1655	2.4998	3.0760	2.5159	1.0926		1.7709	2.4093	2.9273	2.6434	3.1819	4.3684	4.8990	4.5707	5.3347	5.2390	5.5295	6.3237
H7	2.1655	2.4998	2.5159	3.0760	1.0926	1.7709		2.4093	2.9273	3.1819	2.6434	4.3684	4.5707	4.8990	5.3347	5.5295	5.2390	6.3237
S8	2.7483	3.7238	2.9486	2.9486	1.8240	2.4093	2.4093		1.8231	2.4103	2.4103	2.7557	2.9129	2.9129	4.1539	4.4896	4.4896	4.9281
C9	4.1827	4.9489	4.5128	4.5128	2.7913	2.9273	2.9273	1.8231		1.0935	1.0935	1.5282	2.1519	2.1519	2.5335	2.7983	2.7983	3.4837
H10	4.3657	5.0037	4.9286	4.5998	2.9287	2.6434	3.1819	2.4103	1.0935		1.7716	2.1651	3.0616	2.5027	2.7807	2.5996	3.1446	3.7811
H11	4.3657	5.0037	4.5998	4.9286	2.9287	3.1819	2.6434	2.4103	1.0935	1.7716		2.1651	2.5027	3.0616	2.7807	3.1446	2.5996	3.7811
C12	5.4411	6.3155	5.6346	5.6346	4.1886	4.3684	4.3684	2.7557	1.5282	2.1651	2.1651		1.0934	1.0934	1.5304	2.1784	2.1784	2.1730
H13	5.5921	6.5222	5.5718	5.8437	4.4817	4.8990	4.5707	2.9129	2.1519	3.0616	2.5027	1.0934		1.7553	2.1616	3.0765	2.5226	2.4990
H14	5.5921	6.5222	5.8437	5.5718	4.4817	4.5707	4.8990	2.9129	2.1519	2.5027	3.0616	1.0934	1.7553		2.1616	2.5226	3.0765	2.4990
C15	6.7075	7.4787	6.9678	6.9678	5.3208	5.3347	5.3347	4.1539	2.5335	2.7807	2.7807	1.5304	2.1616	2.1616		1.0930	1.0930	1.0921
H16	6.8791	7.5727	7.2979	7.0805	5.4479	5.2390	5.5295	4.4896	2.7983	2.5996	3.1446	2.1784	3.0765	2.5226	1.0930		1.7669	1.7658
H17	6.8791	7.5727	7.0805	7.2979	5.4479	5.5295	5.2390	4.4896	2.7983	3.1446	2.5996	2.1784	2.5226	3.0765	1.0930	1.7669		1.7658
H18	7.5885	8.4190	7.7846	7.7846	6.2668	6.3237	6.3237	4.9281	3.4837	3.7811	3.7811	2.1730	2.4990	2.4990	1.0921	1.7658	1.7658

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	110.499	C1	C5	H7	110.499
C1	C5	S8	109.937	H2	C1	H3	108.253
H2	C1	H4	108.253	H2	C1	C5	109.919
H3	C1	H4	108.226	H3	C1	C5	111.048
H4	C1	C5	111.048	C5	S8	C9	99.878
H6	C5	H7	108.271	H6	C5	S8	108.792
H7	C5	S8	108.792	S8	C9	H10	108.882
S8	C9	H11	108.882	S8	C9	C12	110.318
C9	C12	H13	109.214	C9	C12	H14	109.214
C9	C12	C15	111.858	H10	C9	H11	108.206
H10	C9	C12	110.251	H11	C9	C12	110.251
C12	C15	H16	111.184	C12	C15	H17	111.184
C12	C15	H18	110.809	H13	C12	H14	106.771
H13	C12	C15	109.824	H14	C12	C15	109.824
H16	C15	H17	107.854	H16	C15	H18	107.830
H17	C15	H18	107.830

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.229
2	H	0.075
3	H	0.083
4	H	0.083
5	C	-0.108
6	H	0.078
7	H	0.078
8	S	-0.139
9	C	-0.088
10	H	0.073
11	H	0.073
12	C	-0.116
13	H	0.075
14	H	0.075
15	C	-0.231
16	H	0.070
17	H	0.070
18	H	0.078

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

	x	y	z	Total
	0.920	-1.251	0.000	1.553
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	13.906	2.782	0.000
y	2.782	13.716	0.000
z	0.000	0.000	9.567

<r²> (average value of r²) Å²

<r²>	354.412
(<r²>)^1/2	18.826

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

using model chemistry: TPSSh/cc-pVTZ

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: TPSSh/cc-pVTZ

States and conformations

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