CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-592.963634
Energy at 298.15K
HF Energy	-592.963634
Nuclear repulsion energy	313.801343

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3000	21.23
2	A'	3156	2991	16.16
3	A'	3147	2982	42.97
4	A'	3098	2936	5.82
5	A'	3096	2934	11.12
6	A'	3080	2919	17.99
7	A'	3075	2914	16.86
8	A'	1577	1495	16.09
9	A'	1574	1492	21.63
10	A'	1569	1487	2.50
11	A'	1545	1464	5.21
12	A'	1480	1403	12.24
13	A'	1474	1397	10.30
14	A'	1358	1287	12.24
15	A'	1336	1267	12.19
16	A'	1224	1160	9.16
17	A'	1141	1081	30.20
18	A'	1092	1035	2.18
19	A'	1003	951	3.61
20	A'	906	859	1.23
21	A'	708	671	0.61
22	A'	633	600	1.52
23	A'	487	462	2.39
24	A'	389	369	0.15
25	A'	308	292	1.08
26	A'	258	244	0.12
27	A'	182	173	0.38
28	A"	3167	3002	14.51
29	A"	3162	2997	17.52
30	A"	3143	2979	0.99
31	A"	3138	2974	0.32
32	A"	3071	2911	12.18
33	A"	1569	1487	9.50
34	A"	1561	1480	6.25
35	A"	1555	1474	0.42
36	A"	1463	1387	22.55
37	A"	1374	1302	0.09
38	A"	1328	1259	0.57
39	A"	1145	1086	2.29
40	A"	1095	1037	0.19
41	A"	1000	947	1.80
42	A"	976	925	1.50
43	A"	829	786	7.54
44	A"	340	322	1.21
45	A"	246	234	0.11
46	A"	236	224	0.01
47	A"	90	86	1.79
48	A"	8i	7i	0.56

Unscaled Zero Point Vibrational Energy (zpe) 36268.8 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 34375.5 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 wB97X-D/3-21G*

A	B	C
0.15498	0.05199	0.05086

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.684	0.904	0.000
C2	1.460	-0.027	0.000
C3	-1.397	-1.139	1.270
C4	-1.397	-1.139	-1.270
S5	-0.059	0.988	0.000
C6	-1.397	-0.275	0.000
H7	3.608	0.316	0.000
H8	-2.304	0.342	0.000
H9	-1.416	-0.516	2.168
H10	-1.416	-0.516	-2.168
H11	2.684	1.545	0.887
H12	2.684	1.545	-0.887
H13	1.480	-0.665	-0.888
H14	1.480	-0.665	0.888
H15	-2.277	-1.794	1.277
H16	-2.277	-1.794	-1.277
H17	-0.508	-1.777	1.307
H18	-0.508	-1.777	-1.307

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5382	4.7380	4.7380	2.7448	4.2485	1.0950	5.0202	4.8507	4.8507	1.0945	1.0945	2.1684	2.1684	5.7902	5.7902	4.3689	4.3689
C2	1.5382		3.3187	3.3187	1.8269	2.8679	2.1749	3.7822	3.6345	3.6345	2.1810	2.1810	1.0936	1.0936	4.3264	4.3264	2.9400	2.9400
C3	4.7380	3.3187		2.5397	2.8160	1.5362	5.3646	2.1517	1.0935	3.4939	4.9002	5.3403	3.6273	2.9407	1.0965	2.7732	1.0950	2.7993
C4	4.7380	3.3187	2.5397		2.8160	1.5362	5.3646	2.1517	3.4939	1.0935	5.3403	4.9002	2.9407	3.6273	2.7732	1.0965	2.7993	1.0950
S5	2.7448	1.8269	2.8160	2.8160		1.8401	3.7280	2.3363	2.9670	2.9670	2.9367	2.9367	2.4268	2.4268	3.7805	3.7805	3.0913	3.0913
C6	4.2485	2.8679	1.5362	1.5362	1.8401		5.0396	1.0969	2.1813	2.1813	4.5562	4.5562	3.0360	3.0360	2.1711	2.1711	2.1806	2.1806
H7	1.0950	2.1749	5.3646	5.3646	3.7280	5.0396		5.9120	5.5343	5.5343	1.7751	1.7751	2.5056	2.5056	6.3804	6.3804	4.7984	4.7984
H8	5.0202	3.7822	2.1517	2.1517	2.3363	1.0969	5.9120		2.4950	2.4950	5.2078	5.2078	4.0151	4.0151	2.4893	2.4893	3.0700	3.0700
H9	4.8507	3.6345	1.0935	3.4939	2.9670	2.1813	5.5343	2.4950		4.3358	4.7644	5.5131	4.2124	3.1695	1.7800	3.7743	1.7769	3.8063
H10	4.8507	3.6345	3.4939	1.0935	2.9670	2.1813	5.5343	2.4950	4.3358		5.5131	4.7644	3.1695	4.2124	3.7743	1.7800	3.8063	1.7769
H11	1.0945	2.1810	4.9002	5.3403	2.9367	4.5562	1.7751	5.2078	4.7644	5.5131		1.7748	3.0800	2.5169	5.9929	6.3600	4.6263	5.1030
H12	1.0945	2.1810	5.3403	4.9002	2.9367	4.5562	1.7751	5.2078	5.5131	4.7644	1.7748		2.5169	3.0800	6.3600	5.9929	5.1030	4.6263
H13	2.1684	1.0936	3.6273	2.9407	2.4268	3.0360	2.5056	4.0151	4.2124	3.1695	3.0800	2.5169		1.7756	4.4804	3.9418	3.1627	2.3158
H14	2.1684	1.0936	2.9407	3.6273	2.4268	3.0360	2.5056	4.0151	3.1695	4.2124	2.5169	3.0800	1.7756		3.9418	4.4804	2.3158	3.1627
H15	5.7902	4.3264	1.0965	2.7732	3.7805	2.1711	6.3804	2.4893	1.7800	3.7743	5.9929	6.3600	4.4804	3.9418		2.5547	1.7691	3.1314
H16	5.7902	4.3264	2.7732	1.0965	3.7805	2.1711	6.3804	2.4893	3.7743	1.7800	6.3600	5.9929	3.9418	4.4804	2.5547		3.1314	1.7691
H17	4.3689	2.9400	1.0950	2.7993	3.0913	2.1806	4.7984	3.0700	1.7769	3.8063	4.6263	5.1030	3.1627	2.3158	1.7691	3.1314		2.6132
H18	4.3689	2.9400	2.7993	1.0950	3.0913	2.1806	4.7984	3.0700	3.8063	1.7769	5.1030	4.6263	2.3158	3.1627	3.1314	1.7691	2.6132

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	109.005	C1	C2	H13	109.806
C1	C2	H14	109.806	C2	C1	H7	110.235
C2	C1	H11	110.751	C2	C1	H12	110.751
C2	S5	C6	102.902	C3	C6	C4	111.506
C3	C6	S5	112.725	C3	C6	H8	108.451
C4	C6	S5	112.725	C4	C6	H8	108.451
S5	C2	H13	109.835	S5	C2	H14	109.835
S5	C6	H8	102.430	C6	C3	H9	110.975
C6	C3	H15	109.985	C6	C3	H17	110.825
C6	C4	H10	110.975	C6	C4	H16	109.985
C6	C4	H18	110.825	H7	C1	H11	108.337
H7	C1	H12	108.337	H9	C3	H15	108.740
H9	C3	H17	108.571	H10	C4	H16	108.740
H10	C4	H18	108.571	H11	C1	H12	108.349
H13	C2	H14	108.544	H15	C3	H17	107.655
H16	C4	H18	107.655

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.630
2	C	-0.597
3	C	-0.596
4	C	-0.596
5	S	0.188
6	C	-0.447
7	H	0.219
8	H	0.248
9	H	0.226
10	H	0.226
11	H	0.227
12	H	0.227
13	H	0.233
14	H	0.233
15	H	0.212
16	H	0.212
17	H	0.208
18	H	0.208

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

	x	y	z	Total
	0.123	-1.762	0.000	1.766
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.484	0.567	0.000
y	0.567	-49.014	0.000
z	0.000	0.000	-47.800

Traceless
	x	y	z
x	5.922	0.567	0.000
y	0.567	-3.872	0.000
z	0.000	0.000	-2.051

Polar
3z²-r²	-4.101
x²-y²	6.529
xy	0.567
xz	0.000
yz	0.000

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

	x	y	z
x	11.647	1.048	0.000
y	1.048	9.311	0.000
z	0.000	0.000	8.408

<r²> (average value of r²) Å²

<r²>	264.768
(<r²>)^1/2	16.272

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

using model chemistry: wB97X-D/3-21G*

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: wB97X-D/3-21G*

States and conformations

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