CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-595.978897
Energy at 298.15K	-595.991626
Nuclear repulsion energy	311.925457

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3014	30.05
2	A	3110	2999	26.70
3	A	3100	2989	64.41
4	A	3055	2945	22.98
5	A	3049	2940	7.60
6	A	3041	2932	33.45
7	A	3036	2927	37.62
8	A	1513	1459	6.87
9	A	1510	1456	9.19
10	A	1506	1452	10.15
11	A	1496	1442	1.56
12	A	1425	1374	4.02
13	A	1418	1368	2.50
14	A	1304	1257	28.61
15	A	1298	1252	15.28
16	A	1184	1142	7.73
17	A	1099	1059	21.79
18	A	1053	1015	0.38
19	A	992	957	4.05
20	A	892	860	1.59
21	A	685	661	1.13
22	A	607	585	2.63
23	A	465	448	1.30
24	A	372	359	0.12
25	A	289	278	1.01
26	A	253	244	0.19
27	A	159	153	0.21
28	A	3125	3013	0.02
29	A	3123	3011	48.41
30	A	3099	2988	3.10
31	A	3092	2982	0.00
32	A	3031	2922	22.06
33	A	1500	1446	4.51
34	A	1496	1443	7.20
35	A	1490	1437	0.97
36	A	1406	1356	9.47
37	A	1336	1288	0.80
38	A	1271	1226	0.00
39	A	1126	1086	1.43
40	A	1047	1010	0.04
41	A	956	921	0.33
42	A	935	901	0.79
43	A	800	771	3.31
44	A	322	310	1.37
45	A	247	238	0.01
46	A	232	223	0.03
47	A	71	68	1.24
48	A	51	49	1.01

Unscaled Zero Point Vibrational Energy (zpe) 35394.7 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 34127.6 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 B3LYP/6-31+G**

A	B	C
0.15573	0.05083	0.04954

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.746	0.763	0.000
C2	1.483	-0.102	0.000
C3	-1.479	-1.061	1.273
C4	-1.479	-1.061	-1.273
S5	0.000	0.987	0.000
C6	-1.415	-0.210	0.000
H7	3.637	0.126	0.000
H8	-2.269	0.479	0.000
H9	-1.467	-0.435	2.170
H10	-1.467	-0.435	-2.170
H11	2.787	1.405	0.886
H12	2.787	1.405	-0.886
H13	1.467	-0.743	-0.887
H14	1.467	-0.743	0.887
H15	-2.400	-1.658	1.280
H16	-2.400	-1.658	-1.280
H17	-0.637	-1.759	1.332
H18	-0.637	-1.759	-1.332

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5303	4.7747	4.7747	2.7548	4.2726	1.0956	5.0228	4.8879	4.8879	1.0948	1.0948	2.1652	2.1652	5.8288	5.8288	4.4251	4.4251
C2	1.5303		3.3640	3.3640	1.8397	2.8998	2.1656	3.7968	3.6774	3.6774	2.1804	2.1804	1.0944	1.0944	4.3746	4.3746	3.0030	3.0030
C3	4.7747	3.3640		2.5466	2.8290	1.5329	5.4039	2.1482	1.0935	3.4996	4.9425	5.3799	3.6674	2.9887	1.0971	2.7794	1.0955	2.8256
C4	4.7747	3.3640	2.5466		2.8290	1.5329	5.4039	2.1482	3.4996	1.0935	5.3799	4.9425	2.9887	3.6674	2.7794	1.0971	2.8256	1.0955
S5	2.7548	1.8397	2.8290	2.8290		1.8530	3.7373	2.3254	2.9804	2.9804	2.9542	2.9542	2.4353	2.4353	3.7938	3.7938	3.1181	3.1181
C6	4.2726	2.8998	1.5329	1.5329	1.8530		5.0625	1.0971	2.1821	2.1821	4.5876	4.5876	3.0620	3.0620	2.1695	2.1695	2.1862	2.1862
H7	1.0956	2.1656	5.4039	5.4039	3.7373	5.0625		5.9163	5.5742	5.5742	1.7728	1.7728	2.4994	2.4994	6.4232	6.4232	4.8574	4.8574
H8	5.0228	3.7968	2.1482	2.1482	2.3254	1.0971	5.9163		2.4871	2.4871	5.2161	5.2161	4.0296	4.0296	2.4941	2.4941	3.0732	3.0732
H9	4.8879	3.6774	1.0935	3.4996	2.9804	2.1821	5.5742	2.4871		4.3397	4.8093	5.5517	4.2485	3.2173	1.7766	3.7775	1.7733	3.8348
H10	4.8879	3.6774	3.4996	1.0935	2.9804	2.1821	5.5742	2.4871	4.3397		5.5517	4.8093	3.2173	4.2485	3.7775	1.7766	3.8348	1.7733
H11	1.0948	2.1804	4.9425	5.3799	2.9542	4.5876	1.7728	5.2161	4.8093	5.5517		1.7726	3.0816	2.5203	6.0361	6.4011	4.6834	5.1630
H12	1.0948	2.1804	5.3799	4.9425	2.9542	4.5876	1.7728	5.2161	5.5517	4.8093	1.7726		2.5203	3.0816	6.4011	6.0361	5.1630	4.6834
H13	2.1652	1.0944	3.6674	2.9887	2.4353	3.0620	2.4994	4.0296	4.2485	3.2173	3.0816	2.5203		1.7739	4.5264	3.9932	3.2228	2.3793
H14	2.1652	1.0944	2.9887	3.6674	2.4353	3.0620	2.4994	4.0296	3.2173	4.2485	2.5203	3.0816	1.7739		3.9932	4.5264	2.3793	3.2228
H15	5.8288	4.3746	1.0971	2.7794	3.7938	2.1695	6.4232	2.4941	1.7766	3.7775	6.0361	6.4011	4.5264	3.9932		2.5608	1.7660	3.1529
H16	5.8288	4.3746	2.7794	1.0971	3.7938	2.1695	6.4232	2.4941	3.7775	1.7766	6.4011	6.0361	3.9932	4.5264	2.5608		3.1529	1.7660
H17	4.4251	3.0030	1.0955	2.8256	3.1181	2.1862	4.8574	3.0732	1.7733	3.8348	4.6834	5.1630	3.2228	2.3793	1.7660	3.1529		2.6640
H18	4.4251	3.0030	2.8256	1.0955	3.1181	2.1862	4.8574	3.0732	3.8348	1.7733	5.1630	4.6834	2.3793	3.2228	3.1529	1.7660	2.6640

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	109.311	C1	C2	H13	110.051
C1	C2	H14	110.051	C2	C1	H7	110.011
C2	C1	H11	111.237	C2	C1	H12	111.237
C2	S5	C6	103.490	C3	C6	C4	112.331
C3	C6	S5	113.000	C3	C6	H8	108.390
C4	C6	S5	113.000	C4	C6	H8	108.390
S5	C2	H13	109.566	S5	C2	H14	109.566
S5	C6	H8	100.918	C6	C3	H9	111.272
C6	C3	H15	110.051	C6	C3	H17	111.476
C6	C4	H10	111.272	C6	C4	H16	110.051
C6	C4	H18	111.476	H7	C1	H11	108.067
H7	C1	H12	108.067	H9	C3	H15	108.389
H9	C3	H17	108.211	H10	C4	H16	108.389
H10	C4	H18	108.211	H11	C1	H12	108.105
H13	C2	H14	108.280	H15	C3	H17	107.301
H16	C4	H18	107.301

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.630	-0.174
2	C	-0.211	0.125
3	C	-0.542	-0.328
4	C	-0.542	-0.328
5	S	-0.010	-0.389
6	C	0.050	0.208
7	H	0.152	0.030
8	H	0.167	0.103
9	H	0.161	0.085
10	H	0.161	0.085
11	H	0.164	0.075
12	H	0.164	0.075
13	H	0.166	0.035
14	H	0.166	0.035
15	H	0.145	0.084
16	H	0.145	0.084
17	H	0.146	0.097
18	H	0.146	0.097

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

	x	y	z	Total
	0.023	-1.751	0.000	1.751
CHELPG
AIM
ESP	0.019	-1.727	0.000	1.727

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.580	0.092	0.000
y	0.092	-50.383	0.000
z	0.000	0.000	-49.077

Traceless
	x	y	z
x	6.150	0.092	0.000
y	0.092	-4.055	0.000
z	0.000	0.000	-2.095

Polar
3z²-r²	-4.190
x²-y²	6.803
xy	0.092
xz	0.000
yz	0.000

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

	x	y	z
x	14.004	1.228	0.000
y	1.228	11.418	0.000
z	0.000	0.000	10.938

<r²> (average value of r²) Å²

<r²>	270.437
(<r²>)^1/2	16.445

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

using model chemistry: B3LYP/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 (Propane, 2-(ethylthio)-)

using model chemistry: B3LYP/6-31+G**

States and conformations

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