CCCBDB calculation results Page

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

Energy calculated at B1B95/CEP-31G*

	hartrees
Energy at 0K	-45.514358
Energy at 298.15K	-45.526860
Nuclear repulsion energy	133.034304

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 B1B95/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3026	34.52
2	A'	3153	3018	45.29
3	A'	3084	2952	31.05
4	A'	3079	2947	32.66
5	A'	3075	2943	33.29
6	A'	3070	2938	45.34
7	A'	3067	2936	25.95
8	A'	1500	1436	6.91
9	A'	1497	1433	4.36
10	A'	1485	1422	0.60
11	A'	1481	1418	0.62
12	A'	1473	1410	7.77
13	A'	1407	1347	2.81
14	A'	1403	1343	4.92
15	A'	1364	1305	3.93
16	A'	1291	1235	19.72
17	A'	1236	1184	26.93
18	A'	1119	1071	3.74
19	A'	1073	1027	3.98
20	A'	1064	1019	2.27
21	A'	998	955	5.97
22	A'	912	873	3.82
23	A'	781	748	0.51
24	A'	711	680	0.09
25	A'	368	352	0.26
26	A'	295	282	0.51
27	A'	257	246	0.75
28	A'	98	94	0.33
29	A"	3176	3040	42.21
30	A"	3157	3022	91.62
31	A"	3137	3002	3.64
32	A"	3130	2996	21.75
33	A"	3116	2982	7.88
34	A"	1493	1429	9.85
35	A"	1486	1423	9.94
36	A"	1304	1248	0.06
37	A"	1246	1192	0.28
38	A"	1217	1165	0.02
39	A"	1047	1003	2.88
40	A"	1022	978	0.19
41	A"	851	814	0.35
42	A"	774	741	8.91
43	A"	729	697	6.28
44	A"	241	231	0.12
45	A"	232	222	0.01
46	A"	115	110	0.96
47	A"	68	65	0.59
48	A"	47	45	0.31

Unscaled Zero Point Vibrational Energy (zpe) 35544.8 cm^-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 34023.5 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 B1B95/CEP-31G*

A	B	C
0.37977	0.03369	0.03188

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

Geometric Data calculated at B1B95/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.359	2.311	0.000
H2	3.461	2.318	0.000
H3	2.013	2.857	0.892
H4	2.013	2.857	-0.892
C5	1.833	0.866	0.000
H6	2.189	0.326	-0.893
H7	2.189	0.326	0.893
S8	0.000	0.888	0.000
C9	-0.326	-0.916	0.000
H10	0.137	-1.368	-0.893
H11	0.137	-1.368	0.893
C12	-1.843	-1.174	0.000
H13	-2.294	-0.695	0.885
H14	-2.294	-0.695	-0.885
C15	-2.161	-2.681	0.000
H16	-1.739	-3.176	-0.891
H17	-1.739	-3.176	0.891
H18	-3.248	-2.857	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		1.1022	1.1014	1.1014	1.5383	2.1836	2.1836	2.7550	4.1980	4.3898	4.3898	5.4595	5.6102	5.6102	6.7344	6.9067	6.9067	7.6258
H2	1.1022		1.7844	1.7844	2.1817	2.5270	2.5270	3.7450	4.9801	5.0430	5.0430	6.3507	6.5564	6.5564	7.5232	7.6175	7.6175	8.4734
H3	1.1014	1.7844		1.7836	2.1894	3.1021	2.5373	2.9534	4.5276	4.9551	4.6226	5.6491	5.5828	5.8588	6.9918	7.3250	7.1048	7.8182
H4	1.1014	1.7844	1.7836		2.1894	2.5373	3.1021	2.9534	4.5276	4.6226	4.9551	5.6491	5.8588	5.5828	6.9918	7.1048	7.3250	7.8182
C5	1.5383	2.1817	2.1894	2.1894		1.1022	1.1022	1.8335	2.7993	2.9432	2.9432	4.2044	4.5005	4.5005	5.3415	5.4675	5.4675	6.2992
H6	2.1836	2.5270	3.1021	2.5373	1.1022		1.7859	2.4299	2.9432	2.6602	3.2041	4.3936	4.9293	4.5975	5.3625	5.2625	5.5566	6.3630
H7	2.1836	2.5270	2.5373	3.1021	1.1022	1.7859		2.4299	2.9432	3.2041	2.6602	4.3936	4.5975	4.9293	5.3625	5.5566	5.2625	6.3630
S8	2.7550	3.7450	2.9534	2.9534	1.8335	2.4299	2.4299		1.8333	2.4305	2.4305	2.7659	2.9247	2.9247	4.1725	4.5099	4.5099	4.9576
C9	4.1980	4.9801	4.5276	4.5276	2.7993	2.9432	2.9432	1.8333		1.1030	1.1030	1.5391	2.1690	2.1690	2.5461	2.8108	2.8108	3.5082
H10	4.3898	5.0430	4.9551	4.6226	2.9432	2.6602	3.2041	2.4305	1.1030		1.7858	2.1814	3.0863	2.5228	2.7934	2.6061	3.1581	3.8049
H11	4.3898	5.0430	4.6226	4.9551	2.9432	3.2041	2.6602	2.4305	1.1030	1.7858		2.1814	2.5228	3.0863	2.7934	3.1581	2.6061	3.8049
C12	5.4595	6.3507	5.6491	5.6491	4.2044	4.3936	4.3936	2.7659	1.5391	2.1814	2.1814		1.1024	1.1024	1.5403	2.1940	2.1940	2.1924
H13	5.6102	6.5564	5.5828	5.8588	4.5005	4.9293	4.5975	2.9247	2.1690	3.0863	2.5228	1.1024		1.7701	2.1781	3.1009	2.5420	2.5232
H14	5.6102	6.5564	5.8588	5.5828	4.5005	4.5975	4.9293	2.9247	2.1690	2.5228	3.0863	1.1024	1.7701		2.1781	2.5420	3.1009	2.5232
C15	6.7344	7.5232	6.9918	6.9918	5.3415	5.3625	5.3625	4.1725	2.5461	2.7934	2.7934	1.5403	2.1781	2.1781		1.1029	1.1029	1.1016
H16	6.9067	7.6175	7.3250	7.1048	5.4675	5.2625	5.5566	4.5099	2.8108	2.6061	3.1581	2.1940	3.1009	2.5420	1.1029		1.7817	1.7811
H17	6.9067	7.6175	7.1048	7.3250	5.4675	5.5566	5.2625	4.5099	2.8108	3.1581	2.6061	2.1940	2.5420	3.1009	1.1029	1.7817		1.7811
H18	7.6258	8.4734	7.8182	7.8182	6.2992	6.3630	6.3630	4.9576	3.5082	3.8049	3.8049	2.1924	2.5232	2.5232	1.1016	1.7811	1.7811

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	110.487	C1	C5	H7	110.487
C1	C5	S8	109.271	H2	C1	H3	108.139
H2	C1	H4	108.139	H2	C1	C5	110.335
H3	C1	H4	108.134	H3	C1	C5	110.993
H4	C1	C5	110.993	C5	S8	C9	99.530
H6	C5	H7	108.220	H6	C5	S8	109.173
H7	C5	S8	109.173	S8	C9	H10	109.196
S8	C9	H11	109.196	S8	C9	C12	109.893
C9	C12	H13	109.282	C9	C12	H14	109.282
C9	C12	C15	111.544	H10	C9	H11	108.097
H10	C9	C12	110.211	H11	C9	C12	110.211
C12	C15	H16	111.132	C12	C15	H17	111.132
C12	C15	H18	111.080	H13	C12	H14	106.807
H13	C12	C15	109.902	H14	C12	C15	109.902
H16	C15	H17	107.755	H16	C15	H18	107.791
H17	C15	H18	107.791

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.367
2	H	0.162
3	H	0.151
4	H	0.151
5	C	-0.323
6	H	0.154
7	H	0.154
8	S	-0.132
9	C	-0.404
10	H	0.150
11	H	0.150
12	C	-0.128
13	H	0.134
14	H	0.134
15	C	-0.421
16	H	0.128
17	H	0.128
18	H	0.177

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

	x	y	z	Total
	0.997	-1.328	0.000	1.660
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.144	2.227	0.000
y	2.227	-45.894	0.000
z	0.000	0.000	-46.101

Traceless
	x	y	z
x	3.853	2.227	0.000
y	2.227	-1.771	0.000
z	0.000	0.000	-2.082

Polar
3z²-r²	-4.164
x²-y²	3.749
xy	2.227
xz	0.000
yz	0.000

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

	x	y	z
x	11.986	2.433	0.000
y	2.433	12.005	0.000
z	0.000	0.000	7.718

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-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: B1B95/CEP-31G*

States and conformations

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