CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-595.952724
Energy at 298.15K	-595.965464
Nuclear repulsion energy	313.932601

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3026	24.43
2	A	3143	3012	21.55
3	A	3130	2999	59.13
4	A	3077	2949	1.28
5	A	3075	2947	27.54
6	A	3060	2933	30.19
7	A	3055	2927	33.07
8	A	1487	1425	5.62
9	A	1481	1419	13.96
10	A	1479	1418	2.59
11	A	1466	1404	1.72
12	A	1401	1342	5.26
13	A	1394	1336	2.45
14	A	1284	1231	21.66
15	A	1280	1227	13.25
16	A	1181	1132	7.95
17	A	1097	1051	16.89
18	A	1052	1008	3.91
19	A	1003	961	4.12
20	A	914	875	0.99
21	A	707	677	0.78
22	A	626	600	1.75
23	A	467	448	1.39
24	A	370	354	0.10
25	A	289	277	0.88
26	A	252	242	0.14
27	A	156	150	0.29
28	A	3155	3024	3.43
29	A	3153	3021	36.62
30	A	3127	2996	2.10
31	A	3123	2993	0.37
32	A	3050	2923	19.42
33	A	1471	1410	2.43
34	A	1468	1407	8.37
35	A	1462	1401	0.68
36	A	1385	1327	11.29
37	A	1325	1270	0.13
38	A	1258	1206	0.09
39	A	1145	1097	0.95
40	A	1035	992	0.05
41	A	955	915	0.10
42	A	922	883	0.96
43	A	789	756	3.11
44	A	323	310	1.41
45	A	242	232	0.04
46	A	223	214	0.00
47	A	67	64	1.09
48	A	46	44	0.95

Unscaled Zero Point Vibrational Energy (zpe) 35401.5 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 33925.3 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/aug-cc-pVDZ

A	B	C
0.15705	0.05180	0.05048

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.663	0.934	0.000
C2	1.469	-0.008	0.000
C3	-1.388	-1.146	1.267
C4	-1.388	-1.146	-1.267
S5	-0.067	0.980	0.000
C6	-1.388	-0.300	0.000
H7	3.597	0.359	0.000
H8	-2.290	0.329	0.000
H9	-1.400	-0.517	2.163
H10	-1.400	-0.517	-2.163
H11	2.658	1.578	0.888
H12	2.658	1.578	-0.888
H13	1.491	-0.649	-0.890
H14	1.491	-0.649	0.890
H15	-2.272	-1.798	1.286
H16	-2.272	-1.798	-1.286
H17	-0.504	-1.795	1.312
H18	-0.504	-1.795	-1.312

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5211	4.7263	4.7263	2.7297	4.2341	1.0973	4.9894	4.8266	4.8266	1.0969	1.0969	2.1613	2.1613	5.7856	5.7856	4.3815	4.3815
C2	1.5211		3.3253	3.3253	1.8257	2.8712	2.1598	3.7737	3.6292	3.6292	2.1726	2.1726	1.0968	1.0968	4.3419	4.3419	2.9674	2.9674
C3	4.7263	3.3253		2.5332	2.8050	1.5235	5.3588	2.1434	1.0954	3.4872	4.8923	5.3323	3.6310	2.9453	1.0990	2.7790	1.0975	2.8023
C4	4.7263	3.3253	2.5332		2.8050	1.5235	5.3588	2.1434	3.4872	1.0954	5.3323	4.8923	2.9453	3.6310	2.7790	1.0990	2.8023	1.0975
S5	2.7297	1.8257	2.8050	2.8050		1.8388	3.7160	2.3165	2.9495	2.9495	2.9278	2.9278	2.4227	2.4227	3.7726	3.7726	3.1003	3.1003
C6	4.2341	2.8712	1.5235	1.5235	1.8388		5.0281	1.0996	2.1744	2.1744	4.5480	4.5480	3.0332	3.0332	2.1636	2.1636	2.1771	2.1771
H7	1.0973	2.1598	5.3588	5.3588	3.7160	5.0281		5.8871	5.5157	5.5157	1.7766	1.7766	2.4987	2.4987	6.3840	6.3840	4.8144	4.8144
H8	4.9894	3.7737	2.1434	2.1434	2.3165	1.0996	5.8871		2.4875	2.4875	5.1801	5.1801	4.0053	4.0053	2.4854	2.4854	3.0698	3.0698
H9	4.8266	3.6292	1.0954	3.4872	2.9495	2.1744	5.5157	2.4875		4.3269	4.7424	5.4931	4.2071	3.1620	1.7805	3.7813	1.7779	3.8101
H10	4.8266	3.6292	3.4872	1.0954	2.9495	2.1744	5.5157	2.4875	4.3269		5.4931	4.7424	3.1620	4.2071	3.7813	1.7805	3.8101	1.7779
H11	1.0969	2.1726	4.8923	5.3323	2.9278	4.5480	1.7766	5.1801	4.7424	5.4931		1.7760	3.0795	2.5143	5.9889	6.3588	4.6429	5.1203
H12	1.0969	2.1726	5.3323	4.8923	2.9278	4.5480	1.7766	5.1801	5.4931	4.7424	1.7760		2.5143	3.0795	6.3588	5.9889	5.1203	4.6429
H13	2.1613	1.0968	3.6310	2.9453	2.4227	3.0332	2.4987	4.0053	4.2071	3.1620	3.0795	2.5143		1.7800	4.4963	3.9546	3.1847	2.3390
H14	2.1613	1.0968	2.9453	3.6310	2.4227	3.0332	2.4987	4.0053	3.1620	4.2071	2.5143	3.0795	1.7800		3.9546	4.4963	2.3390	3.1847
H15	5.7856	4.3419	1.0990	2.7790	3.7726	2.1636	6.3840	2.4854	1.7805	3.7813	5.9889	6.3588	4.4963	3.9546		2.5719	1.7688	3.1430
H16	5.7856	4.3419	2.7790	1.0990	3.7726	2.1636	6.3840	2.4854	3.7813	1.7805	6.3588	5.9889	3.9546	4.4963	2.5719		3.1430	1.7688
H17	4.3815	2.9674	1.0975	2.8023	3.1003	2.1771	4.8144	3.0698	1.7779	3.8101	4.6429	5.1203	3.1847	2.3390	1.7688	3.1430		2.6245
H18	4.3815	2.9674	2.8023	1.0975	3.1003	2.1771	4.8144	3.0698	3.8101	1.7779	5.1203	4.6429	2.3390	3.1847	3.1430	1.7688	2.6245

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	108.959	C1	C2	H13	110.242
C1	C2	H14	110.242	C2	C1	H7	110.091
C2	C1	H11	111.134	C2	C1	H12	111.134
C2	S5	C6	103.167	C3	C6	C4	112.485
C3	C6	S5	112.739	C3	C6	H8	108.521
C4	C6	S5	112.739	C4	C6	H8	108.521
S5	C2	H13	109.450	S5	C2	H14	109.450
S5	C6	H8	101.060	C6	C3	H9	111.204
C6	C3	H15	110.130	C6	C3	H17	111.293
C6	C4	H10	111.204	C6	C4	H16	110.130
C6	C4	H18	111.293	H7	C1	H11	108.131
H7	C1	H12	108.131	H9	C3	H15	108.463
H9	C3	H17	108.346	H10	C4	H16	108.463
H10	C4	H18	108.346	H11	C1	H12	108.110
H13	C2	H14	108.481	H15	C3	H17	107.275
H16	C4	H18	107.275

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.451
2	C	0.237
3	C	0.757
4	C	0.757
5	S	0.218
6	C	-0.445
7	H	-0.123
8	H	-0.314
9	H	-0.139
10	H	-0.139
11	H	-0.108
12	H	-0.108
13	H	-0.229
14	H	-0.229
15	H	-0.153
16	H	-0.153
17	H	-0.141
18	H	-0.141

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

	x	y	z	Total
	0.117	-1.707	0.000	1.711
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.090	0.508	0.000
y	0.508	-49.661	0.000
z	0.000	0.000	-48.431

Traceless
	x	y	z
x	5.956	0.508	0.000
y	0.508	-3.901	0.000
z	0.000	0.000	-2.056

Polar
3z²-r²	-4.111
x²-y²	6.571
xy	0.508
xz	0.000
yz	0.000

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

	x	y	z
x	14.606	1.440	0.000
y	1.440	12.322	0.000
z	0.000	0.000	11.595

<r²> (average value of r²) Å²

<r²>	266.046
(<r²>)^1/2	16.311

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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