CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVTZ

	hartrees
Energy at 0K	-593.944638
Energy at 298.15K	-593.957813
Nuclear repulsion energy	314.464331

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 HF/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	2949	52.55
2	A	3222	2932	50.49
3	A	3216	2927	73.19
4	A	3192	2905	13.97
5	A	3178	2892	3.11
6	A	3162	2878	41.97
7	A	3160	2876	44.92
8	A	1626	1480	5.21
9	A	1620	1474	0.70
10	A	1619	1473	13.12
11	A	1612	1467	0.97
12	A	1546	1407	2.46
13	A	1536	1398	1.09
14	A	1421	1293	31.67
15	A	1418	1291	14.43
16	A	1287	1171	7.07
17	A	1188	1081	17.55
18	A	1134	1032	0.13
19	A	1053	958	2.47
20	A	957	871	1.31
21	A	753	686	1.87
22	A	662	602	2.79
23	A	499	454	1.08
24	A	396	360	0.11
25	A	309	281	0.72
26	A	271	246	0.02
27	A	170	154	0.25
28	A	3248	2956	34.31
29	A	3235	2944	40.94
30	A	3221	2931	0.51
31	A	3205	2917	0.88
32	A	3153	2870	20.62
33	A	1611	1467	0.29
34	A	1609	1464	8.16
35	A	1603	1459	0.73
36	A	1528	1390	5.18
37	A	1454	1324	0.38
38	A	1377	1253	0.00
39	A	1206	1098	1.29
40	A	1131	1029	0.06
41	A	1029	937	0.11
42	A	1005	915	0.53
43	A	850	774	1.93
44	A	346	315	1.54
45	A	257	234	0.11
46	A	247	224	0.00
47	A	75	68	1.48
48	A	44	40	0.78

Unscaled Zero Point Vibrational Energy (zpe) 37438.0 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 34072.3 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 HF/cc-pVTZ

A	B	C
0.15979	0.05145	0.04995

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.725	0.791	0.000
C2	1.482	-0.089	0.000
C3	-1.473	-1.060	1.266
C4	-1.473	-1.060	-1.266
S5	0.000	0.964	0.000
C6	-1.401	-0.212	0.000
H7	3.616	0.174	0.000
H8	-2.245	0.468	0.000
H9	-1.453	-0.442	2.153
H10	-1.453	-0.442	-2.153
H11	2.754	1.426	0.877
H12	2.754	1.426	-0.877
H13	1.477	-0.722	-0.876
H14	1.477	-0.722	0.876
H15	-2.392	-1.638	1.272
H16	-2.392	-1.638	-1.272
H17	-0.649	-1.762	1.322
H18	-0.649	-1.762	-1.322

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5235	4.7599	4.7599	2.7306	4.2460	1.0839	4.9809	4.8591	4.8591	1.0829	1.0829	2.1482	2.1482	5.8056	5.8056	4.4330	4.4330
C2	1.5235		3.3581	3.3581	1.8179	2.8851	2.1507	3.7683	3.6566	3.6566	2.1641	2.1641	1.0808	1.0808	4.3616	4.3616	3.0144	3.0144
C3	4.7599	3.3581		2.5313	2.8054	1.5256	5.3879	2.1291	1.0817	3.4739	4.9197	5.3519	3.6616	2.9950	1.0853	2.7602	1.0835	2.8049
C4	4.7599	3.3581	2.5313		2.8054	1.5256	5.3879	2.1291	3.4739	1.0817	5.3519	4.9197	2.9950	3.6616	2.7602	1.0853	2.8049	1.0835
S5	2.7306	1.8179	2.8054	2.8054		1.8287	3.7015	2.2994	2.9531	2.9531	2.9270	2.9270	2.4065	2.4065	3.7565	3.7565	3.0982	3.0982
C6	4.2460	2.8851	1.5256	1.5256	1.8287		5.0318	1.0839	2.1655	2.1655	4.5512	4.5512	3.0512	3.0512	2.1531	2.1531	2.1715	2.1715
H7	1.0839	2.1507	5.3879	5.3879	3.7015	5.0318		5.8688	5.5417	5.5417	1.7548	1.7548	2.4793	2.4793	6.4033	6.4033	4.8672	4.8672
H8	4.9809	3.7683	2.1291	2.1291	2.2994	1.0839	5.8688		2.4674	2.4674	5.1653	5.1653	4.0047	4.0047	2.4646	2.4646	3.0439	3.0439
H9	4.8591	3.6566	1.0817	3.4739	2.9531	2.1655	5.5417	2.4674		4.3052	4.7765	5.5105	4.2236	3.2082	1.7574	3.7474	1.7547	3.8030
H10	4.8591	3.6566	3.4739	1.0817	2.9531	2.1655	5.5417	2.4674	4.3052		5.5105	4.7765	3.2082	4.2236	3.7474	1.7574	3.8030	1.7547
H11	1.0829	2.1641	4.9197	5.3519	2.9270	4.5512	1.7548	5.1653	4.7765	5.5105		1.7537	3.0524	2.4986	6.0023	6.3631	4.6842	5.1555
H12	1.0829	2.1641	5.3519	4.9197	2.9270	4.5512	1.7548	5.1653	5.5105	4.7765	1.7537		2.4986	3.0524	6.3631	6.0023	5.1555	4.6842
H13	2.1482	1.0808	3.6616	2.9950	2.4065	3.0512	2.4793	4.0047	4.2236	3.2082	3.0524	2.4986		1.7528	4.5195	3.9958	3.2305	2.4086
H14	2.1482	1.0808	2.9950	3.6616	2.4065	3.0512	2.4793	4.0047	3.2082	4.2236	2.4986	3.0524	1.7528		3.9958	4.5195	2.4086	3.2305
H15	5.8056	4.3616	1.0853	2.7602	3.7565	2.1531	6.4033	2.4646	1.7574	3.7474	6.0023	6.3631	4.5195	3.9958		2.5444	1.7479	3.1278
H16	5.8056	4.3616	2.7602	1.0853	3.7565	2.1531	6.4033	2.4646	3.7474	1.7574	6.3631	6.0023	3.9958	4.5195	2.5444		3.1278	1.7479
H17	4.4330	3.0144	1.0835	2.8049	3.0982	2.1715	4.8672	3.0439	1.7547	3.8030	4.6842	5.1555	3.2305	2.4086	1.7479	3.1278		2.6441
H18	4.4330	3.0144	2.8049	1.0835	3.0982	2.1715	4.8672	3.0439	3.8030	1.7547	5.1555	4.6842	2.4086	3.2305	3.1278	1.7479	2.6441

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	109.297	C1	C2	H13	109.981
C1	C2	H14	109.981	C2	C1	H7	110.001
C2	C1	H11	111.134	C2	C1	H12	111.134
C2	S5	C6	104.588	C3	C6	C4	112.116
C3	C6	S5	113.207	C3	C6	H8	108.161
C4	C6	S5	113.207	C4	C6	H8	108.161
S5	C2	H13	109.602	S5	C2	H14	109.602
S5	C6	H8	101.176	C6	C3	H9	111.165
C6	C3	H15	109.957	C6	C3	H17	111.539
C6	C4	H10	111.165	C6	C4	H16	109.957
C6	C4	H18	111.539	H7	C1	H11	108.162
H7	C1	H12	108.162	H9	C3	H15	108.380
H9	C3	H17	108.269	H10	C4	H16	108.380
H10	C4	H18	108.269	H11	C1	H12	108.142
H13	C2	H14	108.362	H15	C3	H17	107.400
H16	C4	H18	107.400

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.294	-0.118	-0.209
2	C	-0.153	0.226	0.192
3	C	-0.294	-0.256	-0.393
4	C	-0.294	-0.256	-0.393
5	S	-0.158	-0.454	-0.426
6	C	-0.073	0.381	0.270
7	H	0.103	0.007	0.033
8	H	0.120	0.038	0.100
9	H	0.117	0.050	0.100
10	H	0.117	0.050	0.100
11	H	0.104	0.055	0.083
12	H	0.104	0.055	0.083
13	H	0.105	-0.004	0.020
14	H	0.105	-0.004	0.020
15	H	0.104	0.046	0.097
16	H	0.104	0.046	0.097
17	H	0.092	0.070	0.113
18	H	0.092	0.070	0.113

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

	x	y	z	Total
	0.031	-1.755	0.000	1.756
CHELPG
AIM
ESP	0.028	-1.728	0.000	1.728

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.325	0.034	0.000
y	0.034	-50.056	0.000
z	0.000	0.000	-48.643

Traceless
	x	y	z
x	6.025	0.034	0.000
y	0.034	-4.073	0.000
z	0.000	0.000	-1.952

Polar
3z²-r²	-3.904
x²-y²	6.732
xy	0.034
xz	0.000
yz	0.000

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

	x	y	z
x	13.393	1.101	0.000
y	1.101	10.778	0.000
z	0.000	0.000	10.009

<r²> (average value of r²) Å²

<r²>	267.331
(<r²>)^1/2	16.350

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

using model chemistry: HF/cc-pVTZ

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: HF/cc-pVTZ

States and conformations

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