CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-595.852580
Energy at 298.15K	-595.865324
Nuclear repulsion energy	313.435998

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3021	24.22
2	A	3139	3009	21.12
3	A	3126	2996	57.36
4	A	3068	2940	19.89
5	A	3066	2939	10.63
6	A	3059	2932	26.83
7	A	3052	2925	27.79
8	A	1515	1452	4.77
9	A	1512	1449	7.94
10	A	1508	1445	9.63
11	A	1495	1433	2.15
12	A	1424	1365	4.46
13	A	1418	1359	2.13
14	A	1302	1248	27.43
15	A	1298	1244	11.51
16	A	1188	1139	7.37
17	A	1103	1057	24.11
18	A	1057	1013	1.45
19	A	1005	963	4.46
20	A	907	869	0.98
21	A	704	675	0.55
22	A	621	595	2.07
23	A	466	447	1.77
24	A	369	354	0.10
25	A	288	276	1.03
26	A	254	244	0.22
27	A	159	152	0.20
28	A	3151	3020	0.57
29	A	3150	3019	39.08
30	A	3121	2991	2.61
31	A	3117	2988	3.94
32	A	3048	2921	17.96
33	A	1502	1439	3.87
34	A	1498	1435	5.63
35	A	1491	1429	0.51
36	A	1406	1348	8.59
37	A	1336	1281	0.59
38	A	1273	1220	0.15
39	A	1140	1093	1.35
40	A	1049	1006	0.04
41	A	959	919	0.05
42	A	932	894	1.72
43	A	799	766	4.76
44	A	322	309	1.72
45	A	248	237	0.04
46	A	233	224	0.04
47	A	72	69	1.30
48	A	48	46	0.85

Unscaled Zero Point Vibrational Energy (zpe) 35575.7 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 34095.8 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 B3PW91/6-31G**

A	B	C
0.15696	0.05150	0.05015

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.726	0.762	0.000
C2	1.471	-0.103	0.000
C3	-1.468	-1.055	1.269
C4	-1.468	-1.055	-1.269
S5	0.000	0.981	0.000
C6	-1.406	-0.208	0.000
H7	3.620	0.129	0.000
H8	-2.261	0.480	0.000
H9	-1.453	-0.429	2.165
H10	-1.453	-0.429	-2.165
H11	2.766	1.403	0.885
H12	2.766	1.403	-0.885
H13	1.456	-0.745	-0.887
H14	1.456	-0.745	0.887
H15	-2.387	-1.653	1.280
H16	-2.387	-1.653	-1.280
H17	-0.626	-1.753	1.326
H18	-0.626	-1.753	-1.326

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5245	4.7439	4.7439	2.7352	4.2445	1.0948	4.9953	4.8552	4.8552	1.0941	1.0941	2.1609	2.1609	5.7980	5.7980	4.3956	4.3956
C2	1.5245		3.3397	3.3397	1.8271	2.8786	2.1615	3.7770	3.6528	3.6528	2.1746	2.1746	1.0947	1.0947	4.3502	4.3502	2.9795	2.9795
C3	4.7439	3.3397		2.5381	2.8125	1.5270	5.3758	2.1435	1.0930	3.4906	4.9106	5.3486	3.6461	2.9653	1.0965	2.7750	1.0950	2.8156
C4	4.7439	3.3397	2.5381		2.8125	1.5270	5.3758	2.1435	3.4906	1.0930	5.3486	4.9106	2.9653	3.6461	2.7750	1.0965	2.8156	1.0950
S5	2.7352	1.8271	2.8125	2.8125		1.8411	3.7188	2.3157	2.9642	2.9642	2.9343	2.9343	2.4258	2.4258	3.7780	3.7780	3.1021	3.1021
C6	4.2445	2.8786	1.5270	1.5270	1.8411		5.0370	1.0974	2.1767	2.1767	4.5585	4.5585	3.0439	3.0439	2.1655	2.1655	2.1799	2.1799
H7	1.0948	2.1615	5.3758	5.3758	3.7188	5.0370		5.8912	5.5438	5.5438	1.7713	1.7713	2.4963	2.4963	6.3951	6.3951	4.8300	4.8300
H8	4.9953	3.7770	2.1435	2.1435	2.3157	1.0974	5.8912		2.4831	2.4831	5.1866	5.1866	4.0128	4.0128	2.4906	2.4906	3.0683	3.0683
H9	4.8552	3.6528	1.0930	3.4906	2.9642	2.1767	5.5438	2.4831		4.3299	4.7741	5.5188	4.2280	3.1932	1.7757	3.7734	1.7722	3.8236
H10	4.8552	3.6528	3.4906	1.0930	2.9642	2.1767	5.5438	2.4831	4.3299		5.5188	4.7741	3.1932	4.2280	3.7734	1.7757	3.8236	1.7722
H11	1.0941	2.1746	4.9106	5.3486	2.9343	4.5585	1.7713	5.1866	4.7741	5.5188		1.7704	3.0772	2.5158	6.0038	6.3701	4.6541	5.1336
H12	1.0941	2.1746	5.3486	4.9106	2.9343	4.5585	1.7713	5.1866	5.5188	4.7741	1.7704		2.5158	3.0772	6.3701	6.0038	5.1336	4.6541
H13	2.1609	1.0947	3.6461	2.9653	2.4258	3.0439	2.4963	4.0128	4.2280	3.1932	3.0772	2.5158		1.7734	4.5044	3.9685	3.2011	2.3549
H14	2.1609	1.0947	2.9653	3.6461	2.4258	3.0439	2.4963	4.0128	3.1932	4.2280	2.5158	3.0772	1.7734		3.9685	4.5044	2.3549	3.2011
H15	5.7980	4.3502	1.0965	2.7750	3.7780	2.1655	6.3951	2.4906	1.7757	3.7734	6.0038	6.3701	4.5044	3.9685		2.5603	1.7642	3.1464
H16	5.7980	4.3502	2.7750	1.0965	3.7780	2.1655	6.3951	2.4906	3.7734	1.7757	6.3701	6.0038	3.9685	4.5044	2.5603		3.1464	1.7642
H17	4.3956	2.9795	1.0950	2.8156	3.1021	2.1799	4.8300	3.0683	1.7722	3.8236	4.6541	5.1336	3.2011	2.3549	1.7642	3.1464		2.6511
H18	4.3956	2.9795	2.8156	1.0950	3.1021	2.1799	4.8300	3.0683	3.8236	1.7722	5.1336	4.6541	2.3549	3.2011	3.1464	1.7642	2.6511

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	109.059	C1	C2	H13	110.098
C1	C2	H14	110.098	C2	C1	H7	110.143
C2	C1	H11	111.229	C2	C1	H12	111.229
C2	S5	C6	103.395	C3	C6	C4	112.418
C3	C6	S5	112.908	C3	C6	H8	108.416
C4	C6	S5	112.908	C4	C6	H8	108.416
S5	C2	H13	109.689	S5	C2	H14	109.689
S5	C6	H8	100.968	C6	C3	H9	111.288
C6	C3	H15	110.183	C6	C3	H17	111.417
C6	C4	H10	111.288	C6	C4	H16	110.183
C6	C4	H18	111.417	H7	C1	H11	108.050
H7	C1	H12	108.050	H9	C3	H15	108.391
H9	C3	H17	108.191	H10	C4	H16	108.391
H10	C4	H18	108.191	H11	C1	H12	108.017
H13	C2	H14	108.195	H15	C3	H17	107.227
H16	C4	H18	107.227

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.401
2	C	-0.386
3	C	-0.371
4	C	-0.371
5	S	0.087
6	C	-0.277
7	H	0.135
8	H	0.163
9	H	0.147
10	H	0.147
11	H	0.149
12	H	0.149
13	H	0.155
14	H	0.155
15	H	0.130
16	H	0.130
17	H	0.130
18	H	0.130

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

	x	y	z	Total
	0.042	-1.736	0.000	1.737
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.214	0.223	0.000
y	0.223	-48.745	0.000
z	0.000	0.000	-47.524

Traceless
	x	y	z
x	5.920	0.223	0.000
y	0.223	-3.876	0.000
z	0.000	0.000	-2.044

Polar
3z²-r²	-4.088
x²-y²	6.531
xy	0.223
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	266.745
(<r²>)^1/2	16.332

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

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

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