CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-595.783468
Energy at 298.15K	-595.796055
Nuclear repulsion energy	310.559177

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	3171	3024	25.07
2	A	3154	3008	24.05
3	A	3141	2995	60.85
4	A	3101	2958	10.82
5	A	3099	2956	6.87
6	A	3070	2928	28.96
7	A	3061	2919	35.67
8	A	1546	1475	6.81
9	A	1545	1474	11.22
10	A	1539	1468	17.61
11	A	1525	1454	2.34
12	A	1460	1392	12.35
13	A	1458	1390	2.65
14	A	1312	1252	28.03
15	A	1311	1250	13.05
16	A	1213	1157	10.36
17	A	1123	1071	29.96
18	A	1083	1033	2.49
19	A	1026	978	7.79
20	A	921	878	2.13
21	A	666	635	2.78
22	A	595	568	4.15
23	A	457	436	2.32
24	A	365	348	0.39
25	A	282	269	1.48
26	A	241	230	0.21
27	A	142	135	0.28
28	A	3177	3030	31.16
29	A	3168	3022	18.85
30	A	3152	3006	0.03
31	A	3134	2989	0.13
32	A	3057	2916	17.92
33	A	1534	1463	8.51
34	A	1530	1459	4.91
35	A	1525	1454	0.80
36	A	1443	1377	16.37
37	A	1368	1304	1.10
38	A	1287	1227	0.33
39	A	1167	1113	2.30
40	A	1060	1011	0.00
41	A	986	941	0.06
42	A	960	916	2.21
43	A	816	778	6.48
44	A	312	297	1.97
45	A	242	230	0.02
46	A	220	210	0.04
47	A	60	58	2.14
48	A	20	19	0.45

Unscaled Zero Point Vibrational Energy (zpe) 35912.4 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 34249.6 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 B1B95/6-31G

A	B	C
0.15278	0.05044	0.04959

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	2.730	0.814	0.000
C2	1.497	-0.079	0.000
C3	-1.440	-1.103	1.269
C4	-1.440	-1.103	-1.269
S5	-0.033	1.016	0.000
C6	-1.440	-0.260	0.000
H7	3.638	0.203	0.000
H8	-2.315	0.399	0.000
H9	-1.438	-0.476	2.162
H10	-1.438	-0.476	-2.162
H11	2.751	1.455	0.885
H12	2.751	1.455	-0.885
H13	1.475	-0.713	-0.889
H14	1.475	-0.713	0.889
H15	-2.332	-1.741	1.295
H16	-2.332	-1.741	-1.295
H17	-0.567	-1.762	1.308
H18	-0.567	-1.762	-1.308

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5216	4.7617	4.7617	2.7704	4.3061	1.0943	5.0614	4.8686	4.8686	1.0930	1.0930	2.1665	2.1665	5.8155	5.8155	4.3827	4.3827
C2	1.5216		3.3599	3.3599	1.8818	2.9432	2.1589	3.8418	3.6668	3.6668	2.1699	2.1699	1.0920	1.0920	4.3704	4.3704	2.9668	2.9668
C3	4.7617	3.3599		2.5370	2.8428	1.5233	5.3947	2.1519	1.0919	3.4874	4.9260	5.3623	3.6479	2.9660	1.0961	2.7879	1.0946	2.7987
C4	4.7617	3.3599	2.5370		2.8428	1.5233	5.3947	2.1519	3.4874	1.0919	5.3623	4.9260	2.9660	3.6479	2.7879	1.0961	2.7987	1.0946
S5	2.7704	1.8818	2.8428	2.8428		1.8996	3.7600	2.3634	2.9785	2.9785	2.9546	2.9546	2.4604	2.4604	3.8158	3.8158	3.1161	3.1161
C6	4.3061	2.9432	1.5233	1.5233	1.8996		5.0992	1.0948	2.1726	2.1726	4.6148	4.6148	3.0814	3.0814	2.1597	2.1597	2.1744	2.1744
H7	1.0943	2.1589	5.3947	5.3947	3.7600	5.0992		5.9557	5.5582	5.5582	1.7710	1.7710	2.5110	2.5110	6.4101	6.4101	4.8214	4.8214
H8	5.0614	3.8418	2.1519	2.1519	2.3634	1.0948	5.9557		2.4915	2.4915	5.2501	5.2501	4.0482	4.0482	2.5012	2.5012	3.0714	3.0714
H9	4.8686	3.6668	1.0919	3.4874	2.9785	2.1726	5.5582	2.4915		4.3238	4.7863	5.5279	4.2247	3.1876	1.7753	3.7881	1.7727	3.8012
H10	4.8686	3.6668	3.4874	1.0919	2.9785	2.1726	5.5582	2.4915	4.3238		5.5279	4.7863	3.1876	4.2247	3.7881	1.7753	3.8012	1.7727
H11	1.0930	2.1699	4.9260	5.3623	2.9546	4.6148	1.7710	5.2501	4.7863	5.5279		1.7692	3.0780	2.5157	6.0184	6.3878	4.6408	5.1151
H12	1.0930	2.1699	5.3623	4.9260	2.9546	4.6148	1.7710	5.2501	5.5279	4.7863	1.7692		2.5157	3.0780	6.3878	6.0184	5.1151	4.6408
H13	2.1665	1.0920	3.6479	2.9660	2.4604	3.0814	2.5110	4.0482	4.2247	3.1876	3.0780	2.5157		1.7778	4.5076	3.9641	3.1771	2.3334
H14	2.1665	1.0920	2.9660	3.6479	2.4604	3.0814	2.5110	4.0482	3.1876	4.2247	2.5157	3.0780	1.7778		3.9641	4.5076	2.3334	3.1771
H15	5.8155	4.3704	1.0961	2.7879	3.8158	2.1597	6.4101	2.5012	1.7753	3.7881	6.0184	6.3878	4.5076	3.9641		2.5900	1.7652	3.1446
H16	5.8155	4.3704	2.7879	1.0961	3.8158	2.1597	6.4101	2.5012	3.7881	1.7753	6.3878	6.0184	3.9641	4.5076	2.5900		3.1446	1.7652
H17	4.3827	2.9668	1.0946	2.7987	3.1161	2.1744	4.8214	3.0714	1.7727	3.8012	4.6408	5.1151	3.1771	2.3334	1.7652	3.1446		2.6150
H18	4.3827	2.9668	2.7987	1.0946	3.1161	2.1744	4.8214	3.0714	3.8012	1.7727	5.1151	4.6408	2.3334	3.1771	3.1446	1.7652	2.6150

picture of Propane, 2-(ethylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S5	108.513	C1	C2	H13	110.909
C1	C2	H14	110.909	C2	C1	H7	110.163
C2	C1	H11	111.123	C2	C1	H12	111.123
C2	S5	C6	102.217	C3	C6	C4	112.764
C3	C6	S5	111.835	C3	C6	H8	109.465
C4	C6	S5	111.835	C4	C6	H8	109.465
S5	C2	H13	108.735	S5	C2	H14	108.735
S5	C6	H8	100.789	C6	C3	H9	111.284
C6	C3	H15	110.004	C6	C3	H17	111.261
C6	C4	H10	111.284	C6	C4	H16	110.004
C6	C4	H18	111.261	H7	C1	H11	108.130
H7	C1	H12	108.130	H9	C3	H15	108.460
H9	C3	H17	108.339	H10	C4	H16	108.460
H10	C4	H18	108.339	H11	C1	H12	108.061
H13	C2	H14	108.986	H15	C3	H17	107.365
H16	C4	H18	107.365

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.459
2	C	-0.530
3	C	-0.436
4	C	-0.436
5	S	0.194
6	C	-0.400
7	H	0.161
8	H	0.198
9	H	0.175
10	H	0.175
11	H	0.176
12	H	0.176
13	H	0.188
14	H	0.188
15	H	0.158
16	H	0.158
17	H	0.156
18	H	0.156

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

	x	y	z	Total
	0.066	-2.026	0.000	2.027
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.118	0.604	0.000
y	0.604	-49.432	0.000
z	0.000	0.000	-47.689

Traceless
	x	y	z
x	6.443	0.604	0.000
y	0.604	-4.529	0.000
z	0.000	0.000	-1.914

Polar
3z²-r²	-3.829
x²-y²	7.314
xy	0.604
xz	0.000
yz	0.000

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

	x	y	z
x	12.642	1.151	0.000
y	1.151	9.951	0.000
z	0.000	0.000	8.836

<r²> (average value of r²) Å²

<r²>	270.536
(<r²>)^1/2	16.448

All results from a given calculation for C₅H₁₂S (Propane, 2-(ethylthio)-)

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 (Propane, 2-(ethylthio)-)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₅H₁₂S (Propane, 2-(ethylthio)-)