CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-595.872323
Energy at 298.15K	-595.884931
Nuclear repulsion energy	299.977891

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3007	22.78
2	A'	3140	3003	33.31
3	A'	3064	2931	30.53
4	A'	3063	2930	26.85
5	A'	3058	2925	32.54
6	A'	3054	2922	34.95
7	A'	3046	2914	24.47
8	A'	1505	1440	6.15
9	A'	1503	1438	3.87
10	A'	1493	1428	1.24
11	A'	1488	1423	1.17
12	A'	1479	1415	8.72
13	A'	1411	1350	2.81
14	A'	1409	1348	4.76
15	A'	1373	1313	2.41
16	A'	1303	1247	19.86
17	A'	1251	1196	29.18
18	A'	1124	1076	3.20
19	A'	1074	1027	3.94
20	A'	1066	1019	0.55
21	A'	1005	961	5.63
22	A'	916	877	2.95
23	A'	779	746	1.34
24	A'	705	675	0.63
25	A'	379	362	0.38
26	A'	301	288	0.72
27	A'	266	254	1.00
28	A'	103	98	0.26
29	A"	3152	3015	23.37
30	A"	3135	2999	54.00
31	A"	3113	2977	2.21
32	A"	3106	2971	15.17
33	A"	3091	2956	3.95
34	A"	1499	1434	9.65
35	A"	1492	1427	10.93
36	A"	1316	1259	0.49
37	A"	1259	1204	0.02
38	A"	1234	1180	0.01
39	A"	1065	1019	0.76
40	A"	1040	995	0.21
41	A"	868	830	0.06
42	A"	790	755	4.73
43	A"	746	714	2.98
44	A"	247	236	0.06
45	A"	240	230	0.02
46	A"	114	109	1.01
47	A"	62	59	0.45
48	A"	41	39	0.27

Unscaled Zero Point Vibrational Energy (zpe) 35553.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 34010.6 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 B1B95/6-31+G**

A	B	C
0.38497	0.03418	0.03234

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.371	2.267	0.000
H2	3.464	2.245	0.000
H3	2.044	2.818	0.884
H4	2.044	2.818	-0.884
C5	1.818	0.851	0.000
H6	2.161	0.307	-0.885
H7	2.161	0.307	0.885
S8	0.000	0.889	0.000
C9	-0.337	-0.897	0.000
H10	0.125	-1.347	-0.886
H11	0.125	-1.347	0.886
C12	-1.837	-1.161	0.000
H13	-2.286	-0.684	0.878
H14	-2.286	-0.684	-0.878
C15	-2.155	-2.651	0.000
H16	-1.741	-3.146	-0.883
H17	-1.741	-3.146	0.883
H18	-3.234	-2.823	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		1.0931	1.0926	1.0926	1.5200	2.1608	2.1608	2.7424	4.1643	4.3458	4.3458	5.4271	5.5831	5.5831	6.6839	6.8545	6.8545	7.5713
H2	1.0931		1.7685	1.7685	2.1576	2.4981	2.4981	3.7203	4.9317	4.9838	4.9838	6.3008	6.5131	6.5131	7.4535	7.5457	7.5457	8.3998
H3	1.0926	1.7685		1.7688	2.1688	3.0747	2.5145	2.9465	4.5003	4.9156	4.5859	5.6281	5.5696	5.8417	6.9522	7.2816	7.0637	7.7759
H4	1.0926	1.7685	1.7688		2.1688	2.5145	3.0747	2.9465	4.5003	4.5859	4.9156	5.6281	5.8417	5.5696	6.9522	7.0637	7.2816	7.7759
C5	1.5200	2.1576	2.1688	2.1688		1.0943	1.0943	1.8182	2.7744	2.9120	2.9120	4.1715	4.4688	4.4688	5.2962	5.4238	5.4238	6.2466
H6	2.1608	2.4981	3.0747	2.5145	1.0943		1.7701	2.4069	2.9105	2.6228	3.1645	4.3495	4.8853	4.5563	5.3068	5.2099	5.5019	6.2998
H7	2.1608	2.4981	2.5145	3.0747	1.0943	1.7701		2.4069	2.9105	3.1645	2.6228	4.3495	4.5563	4.8853	5.3068	5.5019	5.2099	6.2998
S8	2.7424	3.7203	2.9465	2.9465	1.8182	2.4069	2.4069		1.8174	2.4081	2.4081	2.7523	2.9108	2.9108	4.1448	4.4824	4.4824	4.9233
C9	4.1643	4.9317	4.5003	4.5003	2.7744	2.9105	2.9105	1.8174		1.0954	1.0954	1.5228	2.1482	2.1482	2.5268	2.7946	2.7946	3.4792
H10	4.3458	4.9838	4.9156	4.5859	2.9120	2.6228	3.1645	2.4081	1.0954		1.7711	2.1601	3.0594	2.5003	2.7722	2.5918	3.1380	3.7747
H11	4.3458	4.9838	4.5859	4.9156	2.9120	3.1645	2.6228	2.4081	1.0954	1.7711		2.1601	2.5003	3.0594	2.7722	3.1380	2.5918	3.7747
C12	5.4271	6.3008	5.6281	5.6281	4.1715	4.3495	4.3495	2.7523	1.5228	2.1601	2.1601		1.0950	1.0950	1.5241	2.1749	2.1749	2.1716
H13	5.5831	6.5131	5.5696	5.8417	4.4688	4.8853	4.5563	2.9108	2.1482	3.0594	2.5003	1.0950		1.7551	2.1576	3.0752	2.5211	2.4982
H14	5.5831	6.5131	5.8417	5.5696	4.4688	4.5563	4.8853	2.9108	2.1482	2.5003	3.0594	1.0950	1.7551		2.1576	2.5211	3.0752	2.4982
C15	6.6839	7.4535	6.9522	6.9522	5.2962	5.3068	5.3068	4.1448	2.5268	2.7722	2.7722	1.5241	2.1576	2.1576		1.0940	1.0940	1.0928
H16	6.8545	7.5457	7.2816	7.0637	5.4238	5.2099	5.5019	4.4824	2.7946	2.5918	3.1380	2.1749	3.0752	2.5211	1.0940		1.7669	1.7653
H17	6.8545	7.5457	7.0637	7.2816	5.4238	5.5019	5.2099	4.4824	2.7946	3.1380	2.5918	2.1749	2.5211	3.0752	1.0940	1.7669		1.7653
H18	7.5713	8.3998	7.7759	7.7759	6.2466	6.2998	6.2998	4.9233	3.4792	3.7747	3.7747	2.1716	2.4982	2.4982	1.0928	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	110.430	C1	C5	H7	110.430
C1	C5	S8	110.156	H2	C1	H3	108.019
H2	C1	H4	108.019	H2	C1	C5	110.246
H3	C1	H4	108.084	H3	C1	C5	111.175
H4	C1	C5	111.175	C5	S8	C9	99.477
H6	C5	H7	107.950	H6	C5	S8	108.910
H7	C5	S8	108.910	S8	C9	H10	108.996
S8	C9	H11	108.996	S8	C9	C12	110.665
C9	C12	H13	109.203	C9	C12	H14	109.203
C9	C12	C15	112.051	H10	C9	H11	107.890
H10	C9	C12	110.117	H11	C9	C12	110.117
C12	C15	H16	111.279	C12	C15	H17	111.279
C12	C15	H18	111.086	H13	C12	H14	106.530
H13	C12	C15	109.848	H14	C12	C15	109.848
H16	C15	H17	107.705	H16	C15	H18	107.656
H17	C15	H18	107.656

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.659
2	H	0.165
3	H	0.176
4	H	0.176
5	C	-0.220
6	H	0.181
7	H	0.181
8	S	-0.001
9	C	-0.323
10	H	0.179
11	H	0.179
12	C	-0.235
13	H	0.172
14	H	0.172
15	C	-0.622
16	H	0.158
17	H	0.158
18	H	0.164

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

	x	y	z	Total
	0.984	-1.339	0.000	1.662
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.996	2.584	0.000
y	2.584	-47.886	0.000
z	0.000	0.000	-48.233

Traceless
	x	y	z
x	4.063	2.584	0.000
y	2.584	-1.771	0.000
z	0.000	0.000	-2.292

Polar
3z²-r²	-4.585
x²-y²	3.889
xy	2.584
xz	0.000
yz	0.000

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

	x	y	z
x	13.067	2.256	0.000
y	2.256	12.924	0.000
z	0.000	0.000	9.823

<r²> (average value of r²) Å²

<r²>	352.374
(<r²>)^1/2	18.772

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

using model chemistry: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

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