CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-595.989589
Energy at 298.15K	-596.002371
Nuclear repulsion energy	314.533616

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3010	25.60
2	A	3133	2997	23.35
3	A	3120	2985	60.84
4	A	3070	2937	20.58
5	A	3068	2935	7.97
6	A	3058	2925	27.47
7	A	3052	2920	29.85
8	A	1510	1444	5.97
9	A	1506	1441	7.65
10	A	1503	1438	14.43
11	A	1490	1426	1.03
12	A	1420	1358	5.71
13	A	1415	1353	2.88
14	A	1305	1249	27.06
15	A	1301	1245	10.69
16	A	1189	1137	7.16
17	A	1105	1057	24.04
18	A	1060	1014	2.00
19	A	1008	964	4.17
20	A	911	871	1.07
21	A	708	677	0.69
22	A	627	599	1.98
23	A	470	449	1.48
24	A	368	352	0.12
25	A	289	277	0.95
26	A	253	242	0.17
27	A	158	151	0.24
28	A	3144	3008	0.26
29	A	3142	3006	44.29
30	A	3116	2981	2.77
31	A	3113	2978	0.84
32	A	3047	2916	18.01
33	A	1495	1431	3.63
34	A	1492	1428	8.02
35	A	1484	1420	0.55
36	A	1402	1341	9.96
37	A	1337	1279	0.22
38	A	1273	1218	0.26
39	A	1144	1094	1.34
40	A	1053	1007	0.40
41	A	961	919	0.11
42	A	933	893	1.99
43	A	801	767	5.87
44	A	324	310	1.17
45	A	245	234	0.02
46	A	231	221	0.05
47	A	68	66	1.32
48	A	48	46	0.89

Unscaled Zero Point Vibrational Energy (zpe) 35547.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34007.9 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 mPW1PW91/6-311G**

A	B	C
0.15745	0.05196	0.05064

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.660	0.932	0.000
C2	1.464	-0.007	0.000
C3	-1.385	-1.146	1.265
C4	-1.385	-1.146	-1.265
S5	-0.068	0.979	0.000
C6	-1.385	-0.298	0.000
H7	3.590	0.358	0.000
H8	-2.283	0.327	0.000
H9	-1.401	-0.522	2.160
H10	-1.401	-0.522	-2.160
H11	2.659	1.573	0.883
H12	2.659	1.573	-0.883
H13	1.486	-0.645	-0.885
H14	1.486	-0.645	0.885
H15	-2.263	-1.798	1.283
H16	-2.263	-1.798	-1.283
H17	-0.503	-1.789	1.313
H18	-0.503	-1.789	-1.313

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5203	4.7201	4.7201	2.7282	4.2279	1.0923	4.9800	4.8238	4.8238	1.0918	1.0918	2.1562	2.1562	5.7737	5.7737	4.3739	4.3739
C2	1.5203		3.3188	3.3188	1.8213	2.8638	2.1569	3.7619	3.6246	3.6246	2.1689	2.1689	1.0916	1.0916	4.3296	4.3296	2.9613	2.9613
C3	4.7201	3.3188		2.5305	2.8017	1.5229	5.3488	2.1394	1.0905	3.4812	4.8878	5.3255	3.6216	2.9386	1.0941	2.7730	1.0927	2.8001
C4	4.7201	3.3188	2.5305		2.8017	1.5229	5.3488	2.1394	3.4812	1.0905	5.3255	4.8878	2.9386	3.6216	2.7730	1.0941	2.8001	1.0927
S5	2.7282	1.8213	2.8017	2.8017		1.8346	3.7098	2.3092	2.9485	2.9485	2.9270	2.9270	2.4152	2.4152	3.7652	3.7652	3.0942	3.0942
C6	4.2279	2.8638	1.5229	1.5229	1.8346		5.0178	1.0945	2.1712	2.1712	4.5425	4.5425	3.0239	3.0239	2.1602	2.1602	2.1737	2.1737
H7	1.0923	2.1569	5.3488	5.3488	3.7098	5.0178		5.8729	5.5087	5.5087	1.7675	1.7675	2.4935	2.4935	6.3679	6.3679	4.8046	4.8046
H8	4.9800	3.7619	2.1394	2.1394	2.3092	1.0945	5.8729		2.4825	2.4825	5.1724	5.1724	3.9915	3.9915	2.4826	2.4826	3.0614	3.0614
H9	4.8238	3.6246	1.0905	3.4812	2.9485	2.1712	5.5087	2.4825		4.3192	4.7435	5.4891	4.1975	3.1578	1.7722	3.7712	1.7687	3.8043
H10	4.8238	3.6246	3.4812	1.0905	2.9485	2.1712	5.5087	2.4825	4.3192		5.4891	4.7435	3.1578	4.1975	3.7712	1.7722	3.8043	1.7687
H11	1.0918	2.1689	4.8878	5.3255	2.9270	4.5425	1.7675	5.1724	4.7435	5.4891		1.7666	3.0700	2.5094	5.9792	6.3469	4.6352	5.1113
H12	1.0918	2.1689	5.3255	4.8878	2.9270	4.5425	1.7675	5.1724	5.4891	4.7435	1.7666		2.5094	3.0700	6.3469	5.9792	5.1113	4.6352
H13	2.1562	1.0916	3.6216	2.9386	2.4152	3.0239	2.4935	3.9915	4.1975	3.1578	3.0700	2.5094		1.7706	4.4814	3.9421	3.1775	2.3336
H14	2.1562	1.0916	2.9386	3.6216	2.4152	3.0239	2.4935	3.9915	3.1578	4.1975	2.5094	3.0700	1.7706		3.9421	4.4814	2.3336	3.1775
H15	5.7737	4.3296	1.0941	2.7730	3.7652	2.1602	6.3679	2.4826	1.7722	3.7712	5.9792	6.3469	4.4814	3.9421		2.5657	1.7605	3.1366
H16	5.7737	4.3296	2.7730	1.0941	3.7652	2.1602	6.3679	2.4826	3.7712	1.7722	6.3469	5.9792	3.9421	4.4814	2.5657		3.1366	1.7605
H17	4.3739	2.9613	1.0927	2.8001	3.0942	2.1737	4.8046	3.0614	1.7687	3.8043	4.6352	5.1113	3.1775	2.3336	1.7605	3.1366		2.6265
H18	4.3739	2.9613	2.8001	1.0927	3.0942	2.1737	4.8046	3.0614	3.8043	1.7687	5.1113	4.6352	2.3336	3.1775	3.1366	1.7605	2.6265

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	109.131	C1	C2	H13	110.201
C1	C2	H14	110.201	C2	C1	H7	110.215
C2	C1	H11	111.208	C2	C1	H12	111.208
C2	S5	C6	103.132	C3	C6	C4	112.370
C3	C6	S5	112.791	C3	C6	H8	108.544
C4	C6	S5	112.791	C4	C6	H8	108.544
S5	C2	H13	109.453	S5	C2	H14	109.453
S5	C6	H8	101.034	C6	C3	H9	111.285
C6	C3	H15	110.195	C6	C3	H17	111.349
C6	C4	H10	111.285	C6	C4	H16	110.195
C6	C4	H18	111.349	H7	C1	H11	108.042
H7	C1	H12	108.042	H9	C3	H15	108.429
H9	C3	H17	108.216	H10	C4	H16	108.429
H10	C4	H18	108.216	H11	C1	H12	108.002
H13	C2	H14	108.386	H15	C3	H17	107.227
H16	C4	H18	107.227

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.351
2	C	-0.408
3	C	-0.287
4	C	-0.287
5	S	0.080
6	C	-0.432
7	H	0.128
8	H	0.177
9	H	0.147
10	H	0.147
11	H	0.140
12	H	0.140
13	H	0.161
14	H	0.161
15	H	0.122
16	H	0.122
17	H	0.120
18	H	0.120

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

	x	y	z	Total
	0.144	-1.767	0.000	1.773
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.920	0.634	0.000
y	0.634	-49.607	0.000
z	0.000	0.000	-48.362

Traceless
	x	y	z
x	6.065	0.634	0.000
y	0.634	-3.966	0.000
z	0.000	0.000	-2.098

Polar
3z²-r²	-4.196
x²-y²	6.687
xy	0.634
xz	0.000
yz	0.000

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

	x	y	z
x	13.283	1.331	0.000
y	1.331	11.097	0.000
z	0.000	0.000	9.901

<r²> (average value of r²) Å²

<r²>	265.231
(<r²>)^1/2	16.286

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

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

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