CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-595.853150
Energy at 298.15K	-595.865805
Nuclear repulsion energy	300.320031

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3003	22.43
2	A'	3159	2999	31.82
3	A'	3085	2928	24.92
4	A'	3083	2927	29.94
5	A'	3077	2921	30.12
6	A'	3075	2919	25.53
7	A'	3066	2911	21.15
8	A'	1537	1459	4.28
9	A'	1534	1456	2.35
10	A'	1522	1445	0.70
11	A'	1520	1443	1.29
12	A'	1510	1433	10.37
13	A'	1439	1366	1.82
14	A'	1436	1363	3.36
15	A'	1395	1325	1.93
16	A'	1325	1257	20.50
17	A'	1270	1206	31.17
18	A'	1138	1080	3.17
19	A'	1087	1032	5.59
20	A'	1078	1023	0.44
21	A'	1016	965	4.92
22	A'	926	879	2.80
23	A'	788	748	1.42
24	A'	714	677	0.58
25	A'	380	361	0.41
26	A'	302	287	0.72
27	A'	267	253	0.91
28	A'	103	98	0.28
29	A"	3172	3011	23.84
30	A"	3154	2994	53.46
31	A"	3130	2972	3.72
32	A"	3124	2966	17.62
33	A"	3109	2951	4.08
34	A"	1529	1452	7.88
35	A"	1522	1445	8.55
36	A"	1336	1268	0.25
37	A"	1281	1216	0.01
38	A"	1255	1191	0.01
39	A"	1083	1028	1.29
40	A"	1057	1003	0.21
41	A"	879	835	0.09
42	A"	799	759	5.76
43	A"	755	716	3.76
44	A"	251	238	0.11
45	A"	244	231	0.02
46	A"	118	112	1.00
47	A"	67	64	0.45
48	A"	42	40	0.27

Unscaled Zero Point Vibrational Energy (zpe) 35950.6 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 34127.9 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 B1B95/6-31G*

A	B	C
0.38610	0.03428	0.03243

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.362	2.269	0.000
H2	3.454	2.254	0.000
H3	2.031	2.819	0.884
H4	2.031	2.819	-0.884
C5	1.815	0.852	0.000
H6	2.163	0.309	-0.884
H7	2.163	0.309	0.884
S8	0.000	0.886	0.000
C9	-0.333	-0.898	0.000
H10	0.128	-1.350	-0.884
H11	0.128	-1.350	0.884
C12	-1.832	-1.160	0.000
H13	-2.281	-0.683	0.877
H14	-2.281	-0.683	-0.877
C15	-2.151	-2.649	0.000
H16	-1.736	-3.143	-0.883
H17	-1.736	-3.143	0.883
H18	-3.230	-2.820	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		1.0928	1.0922	1.0922	1.5190	2.1597	2.1597	2.7371	4.1589	4.3438	4.3438	5.4177	5.5716	5.5716	6.6747	6.8456	6.8456	7.5609
H2	1.0928		1.7685	1.7685	2.1569	2.4967	2.4967	3.7155	4.9278	4.9834	4.9834	6.2934	6.5033	6.5033	7.4469	7.5397	7.5397	8.3920
H3	1.0922	1.7685		1.7680	2.1670	3.0728	2.5133	2.9395	4.4927	4.9115	4.5821	5.6156	5.5546	5.8271	6.9397	7.2698	7.0517	7.7620
H4	1.0922	1.7685	1.7680		2.1670	2.5133	3.0728	2.9395	4.4927	4.5821	4.9115	5.6156	5.8271	5.5546	6.9397	7.0517	7.2698	7.7620
C5	1.5190	2.1569	2.1670	2.1670		1.0940	1.0940	1.8158	2.7713	2.9115	2.9115	4.1659	4.4618	4.4618	5.2903	5.4177	5.4177	6.2401
H6	2.1597	2.4967	3.0728	2.5133	1.0940		1.7678	2.4065	2.9099	2.6249	3.1649	4.3473	4.8818	4.5531	5.3043	5.2071	5.4987	6.2969
H7	2.1597	2.4967	2.5133	3.0728	1.0940	1.7678		2.4065	2.9099	3.1649	2.6249	4.3473	4.5531	4.8818	5.3043	5.4987	5.2071	6.2969
S8	2.7371	3.7155	2.9395	2.9395	1.8158	2.4065	2.4065		1.8151	2.4078	2.4078	2.7466	2.9043	2.9043	4.1376	4.4749	4.4749	4.9158
C9	4.1589	4.9278	4.4927	4.4927	2.7713	2.9099	2.9099	1.8151		1.0950	1.0950	1.5219	2.1471	2.1471	2.5235	2.7903	2.7903	3.4762
H10	4.3438	4.9834	4.9115	4.5821	2.9115	2.6249	3.1649	2.4078	1.0950		1.7687	2.1592	3.0581	2.4999	2.7683	2.5865	3.1327	3.7710
H11	4.3438	4.9834	4.5821	4.9115	2.9115	3.1649	2.6249	2.4078	1.0950	1.7687		2.1592	2.4999	3.0581	2.7683	3.1327	2.5865	3.7710
C12	5.4177	6.2934	5.6156	5.6156	4.1659	4.3473	4.3473	2.7466	1.5219	2.1592	2.1592		1.0945	1.0945	1.5224	2.1727	2.1727	2.1698
H13	5.5716	6.5033	5.5546	5.8271	4.4618	4.8818	4.5531	2.9043	2.1471	3.0581	2.4999	1.0945		1.7541	2.1563	3.0734	2.5194	2.4970
H14	5.5716	6.5033	5.8271	5.5546	4.4618	4.5531	4.8818	2.9043	2.1471	2.4999	3.0581	1.0945	1.7541		2.1563	2.5194	3.0734	2.4970
C15	6.6747	7.4469	6.9397	6.9397	5.2903	5.3043	5.3043	4.1376	2.5235	2.7683	2.7683	1.5224	2.1563	2.1563		1.0937	1.0937	1.0926
H16	6.8456	7.5397	7.2698	7.0517	5.4177	5.2071	5.4987	4.4749	2.7903	2.5865	3.1327	2.1727	3.0734	2.5194	1.0937		1.7662	1.7653
H17	6.8456	7.5397	7.0517	7.2698	5.4177	5.4987	5.2071	4.4749	2.7903	3.1327	2.5865	2.1727	2.5194	3.0734	1.0937	1.7662		1.7653
H18	7.5609	8.3920	7.7620	7.7620	6.2401	6.2969	6.2969	4.9158	3.4762	3.7710	3.7710	2.1698	2.4970	2.4970	1.0926	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	110.431	C1	C5	H7	110.431
C1	C5	S8	110.006	H2	C1	H3	108.070
H2	C1	H4	108.070	H2	C1	C5	110.279
H3	C1	H4	108.068	H3	C1	C5	111.118
H4	C1	C5	111.118	C5	S8	C9	99.504
H6	C5	H7	107.799	H6	C5	S8	109.062
H7	C5	S8	109.062	S8	C9	H10	109.152
S8	C9	H11	109.152	S8	C9	C12	110.481
C9	C12	H13	109.203	C9	C12	H14	109.203
C9	C12	C15	111.981	H10	C9	H11	107.733
H10	C9	C12	110.134	H11	C9	C12	110.134
C12	C15	H16	111.249	C12	C15	H17	111.249
C12	C15	H18	111.087	H13	C12	H14	106.511
H13	C12	C15	109.894	H14	C12	C15	109.894
H16	C15	H17	107.692	H16	C15	H18	107.694
H17	C15	H18	107.694

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.504
2	H	0.171
3	H	0.182
4	H	0.182
5	C	-0.451
6	H	0.185
7	H	0.185
8	S	0.102
9	C	-0.452
10	H	0.181
11	H	0.181
12	C	-0.315
13	H	0.175
14	H	0.175
15	C	-0.492
16	H	0.163
17	H	0.163
18	H	0.169

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

	x	y	z	Total
	0.974	-1.322	0.000	1.642
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.162	2.490	0.000
y	2.490	-46.777	0.000
z	0.000	0.000	-47.403

Traceless
	x	y	z
x	3.928	2.490	0.000
y	2.490	-1.495	0.000
z	0.000	0.000	-2.433

Polar
3z²-r²	-4.867
x²-y²	3.616
xy	2.490
xz	0.000
yz	0.000

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

	x	y	z
x	11.844	2.251	0.000
y	2.251	11.480	0.000
z	0.000	0.000	8.485

<r²> (average value of r²) Å²

<r²>	350.896
(<r²>)^1/2	18.732

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

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

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