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	-595.781900
Energy at 298.15K	-595.794490
Nuclear repulsion energy	295.896357

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'	3153	3007	23.87
2	A'	3150	3005	36.33
3	A'	3089	2946	17.06
4	A'	3080	2937	46.83
5	A'	3070	2927	19.99
6	A'	3069	2927	12.38
7	A'	3059	2918	31.24
8	A'	1550	1479	8.04
9	A'	1546	1475	5.64
10	A'	1539	1467	2.50
11	A'	1529	1459	1.35
12	A'	1520	1449	9.55
13	A'	1458	1391	5.98
14	A'	1456	1389	9.14
15	A'	1398	1333	1.25
16	A'	1333	1272	19.94
17	A'	1282	1223	31.66
18	A'	1150	1096	4.71
19	A'	1099	1048	6.25
20	A'	1080	1030	0.85
21	A'	1030	982	9.35
22	A'	934	890	5.45
23	A'	742	708	3.81
24	A'	664	633	2.79
25	A'	379	362	1.14
26	A'	291	278	0.94
27	A'	265	252	1.44
28	A'	100	95	0.41
29	A"	3172	3025	31.83
30	A"	3152	3006	69.61
31	A"	3143	2997	7.93
32	A"	3138	2993	0.10
33	A"	3108	2964	0.15
34	A"	1543	1471	10.24
35	A"	1534	1463	11.02
36	A"	1343	1281	0.15
37	A"	1292	1232	0.05
38	A"	1269	1211	0.03
39	A"	1088	1038	1.02
40	A"	1062	1013	0.49
41	A"	895	853	0.05
42	A"	816	778	8.43
43	A"	773	737	5.23
44	A"	242	231	0.05
45	A"	238	227	0.06
46	A"	111	106	1.23
47	A"	58	55	0.36
48	A"	35	34	0.28

Unscaled Zero Point Vibrational Energy (zpe) 36013.7 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 34346.3 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
0.36937	0.03324	0.03139

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	2.449	2.248	0.000
H2	3.542	2.215	0.000
H3	2.127	2.803	0.885
H4	2.127	2.803	-0.885
C5	1.880	0.839	0.000
H6	2.195	0.285	-0.888
H7	2.195	0.285	0.888
S8	0.000	0.917	0.000
C9	-0.370	-0.927	0.000
H10	0.092	-1.367	-0.889
H11	0.092	-1.367	0.889
C12	-1.876	-1.158	0.000
H13	-2.316	-0.674	0.879
H14	-2.316	-0.674	-0.879
C15	-2.219	-2.649	0.000
H16	-1.810	-3.148	-0.885
H17	-1.810	-3.148	0.885
H18	-3.302	-2.802	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		1.0943	1.0929	1.0929	1.5199	2.1699	2.1699	2.7874	4.2455	4.4062	4.4062	5.5051	5.6586	5.6586	6.7651	6.9315	6.9315	7.6531
H2	1.0943		1.7703	1.7703	2.1578	2.5157	2.5157	3.7727	5.0172	5.0520	5.0520	6.3822	6.5911	6.5911	7.5394	7.6285	7.6285	8.4855
H3	1.0929	1.7703		1.7695	2.1686	3.0806	2.5194	2.9773	4.5746	4.9675	4.6401	5.7005	5.6422	5.9113	7.0278	7.3520	7.1359	7.8528
H4	1.0929	1.7703	1.7695		2.1686	2.5194	3.0806	2.9773	4.5746	4.6401	4.9675	5.7005	5.9113	5.6422	7.0278	7.1359	7.3520	7.8528
C5	1.5199	2.1578	2.1686	2.1686		1.0930	1.0930	1.8816	2.8598	2.9753	2.9753	4.2538	4.5466	4.5466	5.3818	5.5044	5.5044	6.3327
H6	2.1699	2.5157	3.0806	2.5194	1.0930		1.7763	2.4504	2.9720	2.6739	3.2106	4.4090	4.9387	4.6118	5.3734	5.2751	5.5650	6.3659
H7	2.1699	2.5157	2.5194	3.0806	1.0930	1.7763		2.4504	2.9720	3.2106	2.6739	4.4090	4.6118	4.9387	5.3734	5.5650	5.2751	6.3659
S8	2.7874	3.7727	2.9773	2.9773	1.8816	2.4504	2.4504		1.8801	2.4521	2.4521	2.7972	2.9444	2.9444	4.1995	4.5369	4.5369	4.9728
C9	4.2455	5.0172	4.5746	4.5746	2.8598	2.9720	2.9720	1.8801		1.0940	1.0940	1.5238	2.1506	2.1506	2.5268	2.7916	2.7916	3.4803
H10	4.4062	5.0520	4.9675	4.6401	2.9753	2.6739	3.2106	2.4521	1.0940		1.7778	2.1691	3.0664	2.5058	2.7879	2.6062	3.1524	3.7901
H11	4.4062	5.0520	4.6401	4.9675	2.9753	3.2106	2.6739	2.4521	1.0940	1.7778		2.1691	2.5058	3.0664	2.7879	3.1524	2.6062	3.7901
C12	5.5051	6.3822	5.7005	5.7005	4.2538	4.4090	4.4090	2.7972	1.5238	2.1691	2.1691		1.0956	1.0956	1.5294	2.1786	2.1786	2.1758
H13	5.6586	6.5911	5.6422	5.9113	4.5466	4.9387	4.6118	2.9444	2.1506	3.0664	2.5058	1.0956		1.7574	2.1633	3.0797	2.5249	2.5038
H14	5.6586	6.5911	5.9113	5.6422	4.5466	4.6118	4.9387	2.9444	2.1506	2.5058	3.0664	1.0956	1.7574		2.1633	2.5249	3.0797	2.5038
C15	6.7651	7.5394	7.0278	7.0278	5.3818	5.3734	5.3734	4.1995	2.5268	2.7879	2.7879	1.5294	2.1633	2.1633		1.0948	1.0948	1.0936
H16	6.9315	7.6285	7.3520	7.1359	5.5044	5.2751	5.5650	4.5369	2.7916	2.6062	3.1524	2.1786	3.0797	2.5249	1.0948		1.7693	1.7680
H17	6.9315	7.6285	7.1359	7.3520	5.5044	5.5650	5.2751	4.5369	2.7916	3.1524	2.6062	2.1786	2.5249	3.0797	1.0948	1.7693		1.7680
H18	7.6531	8.4855	7.8528	7.8528	6.3327	6.3659	6.3659	4.9728	3.4803	3.7901	3.7901	2.1758	2.5038	2.5038	1.0936	1.7680	1.7680

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	111.242	C1	C5	H7	111.242
C1	C5	S8	109.600	H2	C1	H3	108.076
H2	C1	H4	108.076	H2	C1	C5	110.198
H3	C1	H4	108.099	H3	C1	C5	111.138
H4	C1	C5	111.138	C5	S8	C9	98.970
H6	C5	H7	108.699	H6	C5	S8	107.972
H7	C5	S8	107.972	S8	C9	H10	108.149
S8	C9	H11	108.149	S8	C9	C12	110.083
C9	C12	H13	109.289	C9	C12	H14	109.289
C9	C12	C15	111.702	H10	C9	H11	108.684
H10	C9	C12	110.844	H11	C9	C12	110.844
C12	C15	H16	111.154	C12	C15	H17	111.154
C12	C15	H18	111.007	H13	C12	H14	106.644
H13	C12	C15	109.892	H14	C12	C15	109.892
H16	C15	H17	107.809	H16	C15	H18	107.780
H17	C15	H18	107.780

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.461
2	H	0.162
3	H	0.175
4	H	0.175
5	C	-0.526
6	H	0.186
7	H	0.186
8	S	0.209
9	C	-0.529
10	H	0.182
11	H	0.182
12	C	-0.294
13	H	0.172
14	H	0.172
15	C	-0.458
16	H	0.154
17	H	0.154
18	H	0.160

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

	x	y	z	Total
	1.116	-1.551	0.000	1.911
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.971	2.910	0.000
y	2.910	-47.144	0.000
z	0.000	0.000	-47.776

Traceless
	x	y	z
x	4.489	2.910	0.000
y	2.910	-1.771	0.000
z	0.000	0.000	-2.718

Polar
3z²-r²	-5.436
x²-y²	4.173
xy	2.910
xz	0.000
yz	0.000

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

	x	y	z
x	12.094	2.350	0.000
y	2.350	11.473	0.000
z	0.000	0.000	8.302

<r²> (average value of r²) Å²

<r²>	361.021
(<r²>)^1/2	19.001

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)