CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-596.050355
Energy at 298.15K	-596.063064
HF Energy	-596.050355
Nuclear repulsion energy	312.210346

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	3006	28.80
2	A	3097	2990	26.68
3	A	3088	2981	60.37
4	A	3050	2945	20.20
5	A	3043	2938	4.78
6	A	3035	2930	29.36
7	A	3030	2925	37.45
8	A	1512	1460	5.22
9	A	1508	1456	4.38
10	A	1505	1453	15.31
11	A	1495	1443	1.14
12	A	1427	1377	4.26
13	A	1421	1372	2.90
14	A	1302	1257	29.48
15	A	1299	1254	9.97
16	A	1187	1146	9.04
17	A	1100	1062	21.78
18	A	1055	1018	0.39
19	A	991	956	3.86
20	A	889	858	1.53
21	A	679	656	1.11
22	A	602	581	2.60
23	A	466	450	1.24
24	A	370	357	0.13
25	A	287	277	0.81
26	A	252	243	0.08
27	A	154	149	0.18
28	A	3113	3005	10.02
29	A	3111	3003	41.54
30	A	3089	2982	1.47
31	A	3080	2974	0.30
32	A	3024	2920	17.42
33	A	1498	1447	1.50
34	A	1496	1444	9.67
35	A	1488	1436	0.93
36	A	1407	1358	8.95
37	A	1342	1296	0.85
38	A	1273	1229	0.06
39	A	1126	1087	1.68
40	A	1046	1010	0.16
41	A	958	925	0.75
42	A	939	907	0.51
43	A	799	772	3.08
44	A	320	309	1.56
45	A	244	236	0.07
46	A	229	221	0.00
47	A	63	61	0.97
48	A	46	44	0.98

Unscaled Zero Point Vibrational Energy (zpe) 35322.5 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 34100.4 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 B3LYP/TZVP

A	B	C
0.15614	0.05086	0.04960

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.715	0.817	0.000
C2	1.470	-0.074	0.000
C3	-1.436	-1.088	1.257
C4	-1.436	-1.088	-1.257
S5	-0.016	0.973	0.000
C6	-1.436	-0.205	0.000
H7	3.612	0.198	0.000
H8	-2.345	0.395	0.000
H9	-1.469	-0.466	2.150
H10	-1.469	-0.466	-2.150
H11	2.724	1.447	0.876
H12	2.724	1.447	-0.876
H13	1.480	-0.694	-0.902
H14	1.480	-0.694	0.902
H15	-2.314	-1.736	1.243
H16	-2.314	-1.736	-1.243
H17	-0.548	-1.712	1.290
H18	-0.548	-1.712	-1.290

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5318	4.7378	4.7378	2.7360	4.2755	1.0900	5.0774	4.8762	4.8762	1.0794	1.0794	2.1503	2.1503	5.7753	5.7753	4.3251	4.3251
C2	1.5318		3.3247	3.3247	1.8180	2.9089	2.1598	3.8431	3.6623	3.6623	2.1578	2.1578	1.0944	1.0944	4.3152	4.3152	2.9010	2.9010
C3	4.7378	3.3247		2.5144	2.8010	1.5364	5.3594	2.1465	1.0890	3.4638	4.8868	5.3186	3.6498	2.9641	1.0906	2.7277	1.0859	2.7693
C4	4.7378	3.3247	2.5144		2.8010	1.5364	5.3594	2.1465	3.4638	1.0890	5.3186	4.8868	2.9641	3.6498	2.7277	1.0906	2.7693	1.0859
S5	2.7360	1.8180	2.8010	2.8010		1.8450	3.7104	2.3988	2.9670	2.9670	2.9157	2.9157	2.4148	2.4148	3.7630	3.7630	3.0256	3.0256
C6	4.2755	2.9089	1.5364	1.5364	1.8450		5.0646	1.0890	2.1660	2.1660	4.5612	4.5612	3.0914	3.0914	2.1581	2.1581	2.1736	2.1736
H7	1.0900	2.1598	5.3594	5.3594	3.7104	5.0646		5.9601	5.5573	5.5573	1.7658	1.7658	2.4812	2.4812	6.3564	6.3564	4.7557	4.7557
H8	5.0774	3.8431	2.1465	2.1465	2.3988	1.0890	5.9601		2.4760	2.4760	5.2500	5.2500	4.0777	4.0777	2.4673	2.4673	3.0552	3.0552
H9	4.8762	3.6623	1.0890	3.4638	2.9670	2.1660	5.5573	2.4760		4.3000	4.7815	5.5135	4.2501	3.2104	1.7745	3.7200	1.7721	3.7734
H10	4.8762	3.6623	3.4638	1.0890	2.9670	2.1660	5.5573	2.4760	4.3000		5.5135	4.7815	3.2104	4.2501	3.7200	1.7745	3.7734	1.7721
H11	1.0794	2.1578	4.8868	5.3186	2.9157	4.5612	1.7658	5.2500	4.7815	5.5135		1.7526	3.0488	2.4767	5.9703	6.3247	4.5665	5.0375
H12	1.0794	2.1578	5.3186	4.8868	2.9157	4.5612	1.7658	5.2500	5.5135	4.7815	1.7526		2.4767	3.0488	6.3247	5.9703	5.0375	4.5665
H13	2.1503	1.0944	3.6498	2.9641	2.4148	3.0914	2.4812	4.0777	4.2501	3.2104	3.0488	2.4767		1.8038	4.4809	3.9490	3.1548	2.3016
H14	2.1503	1.0944	2.9641	3.6498	2.4148	3.0914	2.4812	4.0777	3.2104	4.2501	2.4767	3.0488	1.8038		3.9490	4.4809	2.3016	3.1548
H15	5.7753	4.3152	1.0906	2.7277	3.7630	2.1581	6.3564	2.4673	1.7745	3.7200	5.9703	6.3247	4.4809	3.9490		2.4861	1.7671	3.0886
H16	5.7753	4.3152	2.7277	1.0906	3.7630	2.1581	6.3564	2.4673	3.7200	1.7745	6.3247	5.9703	3.9490	4.4809	2.4861		3.0886	1.7671
H17	4.3251	2.9010	1.0859	2.7693	3.0256	2.1736	4.7557	3.0552	1.7721	3.7734	4.5665	5.0375	3.1548	2.3016	1.7671	3.0886		2.5810
H18	4.3251	2.9010	2.7693	1.0859	3.0256	2.1736	4.7557	3.0552	3.7734	1.7721	5.0375	4.5665	2.3016	3.1548	3.0886	1.7671	2.5810

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	109.229	C1	C2	H13	108.787
C1	C2	H14	108.787	C2	C1	H7	109.787
C2	C1	H11	110.259	C2	C1	H12	110.259
C2	S5	C6	105.145	C3	C6	C4	109.823
C3	C6	S5	111.534	C3	C6	H8	108.488
C4	C6	S5	111.534	C4	C6	H8	108.488
S5	C2	H13	109.504	S5	C2	H14	109.504
S5	C6	H8	106.840	C6	C3	H9	110.009
C6	C3	H15	109.297	C6	C3	H17	110.794
C6	C4	H10	110.009	C6	C4	H16	109.297
C6	C4	H18	110.794	H7	C1	H11	108.972
H7	C1	H12	108.972	H9	C3	H15	109.005
H9	C3	H17	109.132	H10	C4	H16	109.005
H10	C4	H18	109.132	H11	C1	H12	108.557
H13	C2	H14	110.999	H15	C3	H17	108.568
H16	C4	H18	108.568

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.359
2	C	-0.265
3	C	-0.365
4	C	-0.365
5	S	-0.037
6	C	-0.123
7	H	0.119
8	H	0.151
9	H	0.135
10	H	0.135
11	H	0.124
12	H	0.124
13	H	0.132
14	H	0.132
15	H	0.116
16	H	0.116
17	H	0.115
18	H	0.115

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

	x	y	z	Total
	0.136	-1.637	0.000	1.642
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.690	0.507	0.000
y	0.507	-50.020	0.000
z	0.000	0.000	-48.870

Traceless
	x	y	z
x	5.755	0.507	0.000
y	0.507	-3.740	0.000
z	0.000	0.000	-2.015

Polar
3z²-r²	-4.030
x²-y²	6.331
xy	0.507
xz	0.000
yz	0.000

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

	x	y	z
x	14.028	1.376	0.000
y	1.376	11.506	0.000
z	0.000	0.000	10.494

<r²> (average value of r²) Å²

<r²>	269.993
(<r²>)^1/2	16.431

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

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

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