CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-593.925305
Energy at 298.15K	-593.938455
HF Energy	-593.925305
Nuclear repulsion energy	313.800037

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3251	2954	55.77
2	A	3233	2938	52.53
3	A	3228	2933	73.17
4	A	3207	2913	12.24
5	A	3196	2904	2.54
6	A	3171	2881	41.31
7	A	3169	2879	45.27
8	A	1629	1480	5.78
9	A	1623	1475	0.09
10	A	1622	1473	15.13
11	A	1615	1468	0.70
12	A	1549	1407	2.44
13	A	1539	1399	1.21
14	A	1425	1294	32.27
15	A	1421	1291	19.00
16	A	1288	1170	7.44
17	A	1191	1082	19.43
18	A	1139	1035	0.12
19	A	1052	956	2.42
20	A	957	870	1.44
21	A	752	683	2.53
22	A	662	602	3.92
23	A	498	453	0.99
24	A	396	360	0.15
25	A	309	281	0.74
26	A	270	245	0.01
27	A	169	154	0.18
28	A	3263	2965	35.44
29	A	3246	2950	39.25
30	A	3235	2939	1.84
31	A	3216	2922	1.09
32	A	3162	2873	20.62
33	A	1615	1467	0.11
34	A	1612	1465	8.99
35	A	1605	1458	0.65
36	A	1531	1391	4.88
37	A	1457	1323	0.37
38	A	1378	1252	0.00
39	A	1208	1097	1.31
40	A	1134	1030	0.15
41	A	1030	936	0.17
42	A	1008	916	0.53
43	A	852	774	1.87
44	A	344	313	1.67
45	A	259	235	0.12
46	A	244	222	0.00
47	A	73	67	1.41
48	A	39	35	0.97

Unscaled Zero Point Vibrational Energy (zpe) 37534.6 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 34103.9 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 HF/TZVP

A	B	C
0.15876	0.05122	0.04982

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.712	0.825	0.000
C2	1.473	-0.073	0.000
C3	-1.438	-1.087	1.254
C4	-1.438	-1.087	-1.254
S5	-0.015	0.965	0.000
C6	-1.438	-0.203	0.000
H7	3.610	0.212	0.000
H8	-2.342	0.399	0.000
H9	-1.468	-0.467	2.146
H10	-1.468	-0.467	-2.146
H11	2.716	1.453	0.874
H12	2.716	1.453	-0.874
H13	1.487	-0.689	-0.899
H14	1.487	-0.689	0.899
H15	-2.315	-1.730	1.239
H16	-2.315	-1.730	-1.239
H17	-0.554	-1.711	1.286
H18	-0.554	-1.711	-1.286

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5303	4.7382	4.7382	2.7306	4.2751	1.0874	5.0719	4.8733	4.8733	1.0763	1.0763	2.1452	2.1452	5.7738	5.7738	4.3303	4.3303
C2	1.5303		3.3278	3.3278	1.8141	2.9136	2.1563	3.8439	3.6621	3.6621	2.1537	2.1537	1.0903	1.0903	4.3164	4.3164	2.9061	2.9061
C3	4.7382	3.3278		2.5086	2.7944	1.5349	5.3615	2.1445	1.0863	3.4562	4.8841	5.3140	3.6540	2.9732	1.0878	2.7202	1.0821	2.7610
C4	4.7382	3.3278	2.5086		2.7944	1.5349	5.3615	2.1445	3.4562	1.0863	5.3140	4.8841	2.9732	3.6540	2.7202	1.0878	2.7610	1.0821
S5	2.7306	1.8141	2.7944	2.7944		1.8404	3.7026	2.3948	2.9609	2.9609	2.9089	2.9089	2.4086	2.4086	3.7535	3.7535	3.0172	3.0172
C6	4.2751	2.9136	1.5349	1.5349	1.8404		5.0651	1.0859	2.1621	2.1621	4.5564	4.5564	3.0986	3.0986	2.1536	2.1536	2.1702	2.1702
H7	1.0874	2.1563	5.3615	5.3615	3.7026	5.0651		5.9552	5.5551	5.5551	1.7616	1.7616	2.4757	2.4757	6.3577	6.3577	4.7638	4.7638
H8	5.0719	3.8439	2.1445	2.1445	2.3948	1.0859	5.9552		2.4732	2.4732	5.2402	5.2402	4.0811	4.0811	2.4633	2.4633	3.0498	3.0498
H9	4.8733	3.6621	1.0863	3.4562	2.9609	2.1621	5.5551	2.4732		4.2913	4.7766	5.5060	4.2493	3.2154	1.7704	3.7105	1.7668	3.7629
H10	4.8733	3.6621	3.4562	1.0863	2.9609	2.1621	5.5551	2.4732	4.2913		5.5060	4.7766	3.2154	4.2493	3.7105	1.7704	3.7629	1.7668
H11	1.0763	2.1537	4.8841	5.3140	2.9089	4.5564	1.7616	5.2402	4.7766	5.5060		1.7479	3.0405	2.4701	5.9650	6.3176	4.5689	5.0370
H12	1.0763	2.1537	5.3140	4.8841	2.9089	4.5564	1.7616	5.2402	5.5060	4.7766	1.7479		2.4701	3.0405	6.3176	5.9650	5.0370	4.5689
H13	2.1452	1.0903	3.6540	2.9732	2.4086	3.0986	2.4757	4.0811	4.2493	3.2154	3.0405	2.4701		1.7985	4.4848	3.9569	3.1600	2.3151
H14	2.1452	1.0903	2.9732	3.6540	2.4086	3.0986	2.4757	4.0811	3.2154	4.2493	2.4701	3.0405	1.7985		3.9569	4.4848	2.3151	3.1600
H15	5.7738	4.3164	1.0878	2.7202	3.7535	2.1536	6.3577	2.4633	1.7704	3.7105	5.9650	6.3176	4.4848	3.9569		2.4779	1.7619	3.0786
H16	5.7738	4.3164	2.7202	1.0878	3.7535	2.1536	6.3577	2.4633	3.7105	1.7704	6.3176	5.9650	3.9569	4.4848	2.4779		3.0786	1.7619
H17	4.3303	2.9061	1.0821	2.7610	3.0172	2.1702	4.7638	3.0498	1.7668	3.7629	4.5689	5.0370	3.1600	2.3151	1.7619	3.0786		2.5722
H18	4.3303	2.9061	2.7610	1.0821	3.0172	2.1702	4.7638	3.0498	3.7629	1.7668	5.0370	4.5689	2.3151	3.1600	3.0786	1.7619	2.5722

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	109.175	C1	C2	H13	108.732
C1	C2	H14	108.732	C2	C1	H7	109.770
C2	C1	H11	110.221	C2	C1	H12	110.221
C2	S5	C6	105.736	C3	C6	C4	109.612
C3	C6	S5	111.445	C3	C6	H8	108.614
C4	C6	S5	111.445	C4	C6	H8	108.614
S5	C2	H13	109.521	S5	C2	H14	109.521
S5	C6	H8	106.999	C6	C3	H9	109.974
C6	C3	H15	109.212	C6	C3	H17	110.863
C6	C4	H10	109.974	C6	C4	H16	109.212
C6	C4	H18	110.863	H7	C1	H11	109.008
H7	C1	H12	109.008	H9	C3	H15	109.039
H9	C3	H17	109.138	H10	C4	H16	109.039
H10	C4	H18	109.138	H11	C1	H12	108.582
H13	C2	H14	111.127	H15	C3	H17	108.580
H16	C4	H18	108.580

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.250
2	C	-0.143
3	C	-0.307
4	C	-0.307
5	S	-0.132
6	C	0.075
7	H	0.085
8	H	0.100
9	H	0.103
10	H	0.103
11	H	0.087
12	H	0.087
13	H	0.087
14	H	0.087
15	H	0.083
16	H	0.083
17	H	0.079
18	H	0.079

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

	x	y	z	Total
	0.185	-1.811	0.000	1.820
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.362	0.597	0.000
y	0.597	-50.193	0.000
z	0.000	0.000	-48.727

Traceless
	x	y	z
x	6.098	0.597	0.000
y	0.597	-4.148	0.000
z	0.000	0.000	-1.949

Polar
3z²-r²	-3.899
x²-y²	6.831
xy	0.597
xz	0.000
yz	0.000

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

	x	y	z
x	12.941	1.171	0.000
y	1.171	10.702	0.000
z	0.000	0.000	9.697

<r²> (average value of r²) Å²

<r²>	268.235
(<r²>)^1/2	16.378

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

using model chemistry: HF/TZVP

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/TZVP

States and conformations

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