CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-595.931129
Energy at 298.15K	-595.943646
Nuclear repulsion energy	315.133714

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3014	26.31
2	A	3127	3003	23.56
3	A	3113	2989	63.32
4	A	3063	2941	2.62
5	A	3062	2940	26.25
6	A	3052	2931	28.16
7	A	3045	2923	30.72
8	A	1500	1440	3.75
9	A	1498	1438	9.34
10	A	1490	1430	13.94
11	A	1481	1422	1.08
12	A	1407	1351	7.04
13	A	1404	1348	1.98
14	A	1293	1241	19.60
15	A	1282	1230	16.60
16	A	1179	1132	6.73
17	A	1095	1051	23.16
18	A	1051	1009	3.15
19	A	997	957	3.52
20	A	907	871	1.02
21	A	704	676	0.57
22	A	621	597	2.03
23	A	457	439	1.49
24	A	358	344	0.11
25	A	281	270	0.88
26	A	234	225	0.37
27	A	129	124	0.11
28	A	3138	3013	0.76
29	A	3137	3012	44.94
30	A	3110	2986	2.81
31	A	3106	2982	1.50
32	A	3041	2920	18.52
33	A	1487	1428	8.73
34	A	1479	1420	2.11
35	A	1475	1416	1.22
36	A	1389	1334	9.19
37	A	1327	1274	0.29
38	A	1255	1205	0.17
39	A	1137	1092	1.23
40	A	1040	998	0.54
41	A	952	914	0.05
42	A	922	885	1.84
43	A	792	760	5.48
44	A	315	303	1.28
45	A	240	230	0.02
46	A	202	194	0.15
47	A	54	52	1.12
48	A	24	23	0.95

Unscaled Zero Point Vibrational Energy (zpe) 35296.0 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 33887.7 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 B1B95/6-311G**

A	B	C
0.15744	0.05228	0.05100

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.658	0.908	0.000
C2	1.456	-0.020	0.000
C3	-1.385	-1.134	1.263
C4	-1.385	-1.134	-1.263
S5	-0.063	0.981	0.000
C6	-1.385	-0.287	0.000
H7	3.583	0.329	0.000
H8	-2.280	0.340	0.000
H9	-1.411	-0.512	2.157
H10	-1.411	-0.512	-2.157
H11	2.660	1.549	0.883
H12	2.660	1.549	-0.883
H13	1.471	-0.657	-0.885
H14	1.471	-0.657	0.885
H15	-2.256	-1.795	1.275
H16	-2.256	-1.795	-1.275
H17	-0.496	-1.768	1.314
H18	-0.496	-1.768	-1.314

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5193	4.7025	4.7025	2.7220	4.2159	1.0915	4.9712	4.8193	4.8193	1.0910	1.0910	2.1548	2.1548	5.7517	5.7517	4.3406	4.3406
C2	1.5193		3.3023	3.3023	1.8188	2.8528	2.1561	3.7533	3.6209	3.6209	2.1664	2.1664	1.0909	1.0909	4.3071	4.3071	2.9311	2.9311
C3	4.7025	3.3023		2.5268	2.7965	1.5212	5.3309	2.1386	1.0898	3.4769	4.8692	5.3075	3.6058	2.9202	1.0933	2.7642	1.0921	2.7984
C4	4.7025	3.3023	2.5268		2.7965	1.5212	5.3309	2.1386	3.4769	1.0898	5.3075	4.8692	2.9202	3.6058	2.7642	1.0933	2.7984	1.0921
S5	2.7220	1.8188	2.7965	2.7965		1.8320	3.7040	2.3084	2.9494	2.9494	2.9183	2.9183	2.4129	2.4129	3.7608	3.7608	3.0777	3.0777
C6	4.2159	2.8528	1.5212	1.5212	1.8320		5.0060	1.0936	2.1690	2.1690	4.5291	4.5291	3.0129	3.0129	2.1585	2.1585	2.1697	2.1697
H7	1.0915	2.1561	5.3309	5.3309	3.7040	5.0060		5.8637	5.5045	5.5045	1.7666	1.7666	2.4933	2.4933	6.3429	6.3429	4.7715	4.7715
H8	4.9712	3.7533	2.1386	2.1386	2.3084	1.0936	5.8637		2.4770	2.4770	5.1624	5.1624	3.9818	3.9818	2.4873	2.4873	3.0583	3.0583
H9	4.8193	3.6209	1.0898	3.4769	2.9494	2.1690	5.5045	2.4770		4.3144	4.7375	5.4828	4.1934	3.1536	1.7716	3.7609	1.7681	3.8028
H10	4.8193	3.6209	3.4769	1.0898	2.9494	2.1690	5.5045	2.4770	4.3144		5.4828	4.7375	3.1536	4.1934	3.7609	1.7716	3.8028	1.7681
H11	1.0910	2.1664	4.8692	5.3075	2.9183	4.5291	1.7666	5.1624	4.7375	5.4828		1.7654	3.0673	2.5064	5.9587	6.3253	4.5995	5.0787
H12	1.0910	2.1664	5.3075	4.8692	2.9183	4.5291	1.7666	5.1624	5.4828	4.7375	1.7654		2.5064	3.0673	6.3253	5.9587	5.0787	4.5995
H13	2.1548	1.0909	3.6058	2.9202	2.4129	3.0129	2.4933	3.9818	4.1934	3.1536	3.0673	2.5064		1.7708	4.4560	3.9164	3.1531	2.3000
H14	2.1548	1.0909	2.9202	3.6058	2.4129	3.0129	2.4933	3.9818	3.1536	4.1934	2.5064	3.0673	1.7708		3.9164	4.4560	2.3000	3.1531
H15	5.7517	4.3071	1.0933	2.7642	3.7608	2.1585	6.3429	2.4873	1.7716	3.7609	5.9587	6.3253	4.4560	3.9164		2.5509	1.7599	3.1304
H16	5.7517	4.3071	2.7642	1.0933	3.7608	2.1585	6.3429	2.4873	3.7609	1.7716	6.3253	5.9587	3.9164	4.4560	2.5509		3.1304	1.7599
H17	4.3406	2.9311	1.0921	2.7984	3.0777	2.1697	4.7715	3.0583	1.7681	3.8028	4.5995	5.0787	3.1531	2.3000	1.7599	3.1304		2.6273
H18	4.3406	2.9311	2.7984	1.0921	3.0777	2.1697	4.7715	3.0583	3.8028	1.7681	5.0787	4.5995	2.3000	3.1531	3.1304	1.7599	2.6273

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	108.932	C1	C2	H13	110.205
C1	C2	H14	110.205	C2	C1	H7	110.279
C2	C1	H11	111.131	C2	C1	H12	111.131
C2	S5	C6	102.778	C3	C6	C4	112.299
C3	C6	S5	112.684	C3	C6	H8	108.638
C4	C6	S5	112.684	C4	C6	H8	108.638
S5	C2	H13	109.488	S5	C2	H14	109.488
S5	C6	H8	101.174	C6	C3	H9	111.269
C6	C3	H15	110.221	C6	C3	H17	111.183
C6	C4	H10	111.269	C6	C4	H16	110.221
C6	C4	H18	111.183	H7	C1	H11	108.083
H7	C1	H12	108.083	H9	C3	H15	108.494
H9	C3	H17	108.258	H10	C4	H16	108.494
H10	C4	H18	108.258	H11	C1	H12	108.017
H13	C2	H14	108.509	H15	C3	H17	107.283
H16	C4	H18	107.283

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.357
2	C	-0.414
3	C	-0.295
4	C	-0.295
5	S	0.087
6	C	-0.427
7	H	0.128
8	H	0.180
9	H	0.148
10	H	0.148
11	H	0.141
12	H	0.141
13	H	0.163
14	H	0.163
15	H	0.123
16	H	0.123
17	H	0.121
18	H	0.121

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

	x	y	z	Total
	0.122	-1.727	0.000	1.731
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.029	0.573	0.000
y	0.573	-49.681	0.000
z	0.000	0.000	-48.444

Traceless
	x	y	z
x	6.034	0.573	0.000
y	0.573	-3.945	0.000
z	0.000	0.000	-2.089

Polar
3z²-r²	-4.177
x²-y²	6.652
xy	0.573
xz	0.000
yz	0.000

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

	x	y	z
x	13.384	1.332	0.000
y	1.332	11.173	0.000
z	0.000	0.000	9.981

<r²> (average value of r²) Å²

<r²>	263.943
(<r²>)^1/2	16.246

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

using model chemistry: B1B95/6-311G**

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: B1B95/6-311G**

States and conformations

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