CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-593.944475
Energy at 298.15K	-593.957630
HF Energy	-593.944475
Nuclear repulsion energy	314.792860

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	2939	51.92
2	A'	3226	2924	48.19
3	A'	3220	2918	73.04
4	A'	3194	2895	15.04
5	A'	3178	2881	3.97
6	A'	3165	2869	42.16
7	A'	3163	2867	43.23
8	A'	1626	1474	5.54
9	A'	1620	1468	0.61
10	A'	1619	1467	13.53
11	A'	1612	1461	0.95
12	A'	1545	1400	2.40
13	A'	1536	1392	1.06
14	A'	1421	1288	32.97
15	A'	1419	1286	10.43
16	A'	1286	1166	6.83
17	A'	1188	1076	16.99
18	A'	1133	1027	0.12
19	A'	1052	954	2.22
20	A'	957	867	1.14
21	A'	756	685	1.58
22	A'	664	601	2.58
23	A'	500	453	1.09
24	A'	396	359	0.09
25	A'	309	280	0.71
26	A'	270	244	0.02
27	A'	170	154	0.23
28	A"	3250	2946	32.13
29	A"	3238	2935	41.70
30	A"	3223	2922	0.21
31	A"	3209	2908	0.79
32	A"	3157	2861	21.09
33	A"	1611	1461	0.40
34	A"	1609	1458	8.47
35	A"	1603	1453	0.80
36	A"	1527	1384	5.18
37	A"	1453	1317	0.31
38	A"	1377	1248	0.00
39	A"	1204	1092	1.23
40	A"	1131	1025	0.11
41	A"	1029	932	0.14
42	A"	1004	910	0.50
43	A"	850	771	1.97
44	A"	347	314	1.55
45	A"	256	232	0.10
46	A"	246	223	0.00
47	A"	76	68	1.41
48	A"	45	41	0.82

Unscaled Zero Point Vibrational Energy (zpe) 37455.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 33949.2 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/Def2TZVPP

A	B	C
0.16012	0.05158	0.05005

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.070	2.865	0.000
C2	0.543	1.416	0.000
C3	0.543	-1.762	1.268
C4	0.543	-1.762	-1.268
S5	-0.893	0.304	0.000
C6	-0.227	-1.404	0.000
H7	0.919	3.539	0.000
H8	-1.142	-1.984	0.000
H9	-0.036	-1.543	2.154
H10	-0.036	-1.543	-2.154
H11	-0.529	3.080	0.876
H12	-0.529	3.080	-0.876
H13	1.146	1.229	-0.875
H14	1.146	1.229	0.875
H15	0.782	-2.820	1.272
H16	0.782	-2.820	-1.272
H17	1.478	-1.223	1.334
H18	1.478	-1.223	-1.334

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5244	4.8209	4.8209	2.7359	4.2795	1.0836	4.9984	4.9075	4.9075	1.0823	1.0823	2.1452	2.1452	5.8689	5.8689	4.5249	4.5249
C2	1.5244		3.4216	3.4216	1.8162	2.9233	2.1555	3.7948	3.7058	3.7058	2.1643	2.1643	1.0792	1.0792	4.4292	4.4292	3.1012	3.1012
C3	4.8209	3.4216		2.5365	2.8178	1.5261	5.4629	2.1206	1.0811	3.4781	4.9744	5.4026	3.7286	3.0763	1.0848	2.7618	1.0816	2.8169
C4	4.8209	3.4216	2.5365		2.8178	1.5261	5.4629	2.1206	3.4781	1.0811	5.4026	4.9744	3.0763	3.7286	2.7618	1.0848	2.8169	1.0816
S5	2.7359	1.8162	2.8178	2.8178		1.8338	3.7071	2.3019	2.9644	2.9644	2.9333	2.9333	2.4043	2.4043	3.7662	3.7662	3.1202	3.1202
C6	4.2795	2.9233	1.5261	1.5261	1.8338		5.0736	1.0835	2.1671	2.1671	4.5787	4.5787	3.0959	3.0959	2.1540	2.1540	2.1724	2.1724
H7	1.0836	2.1555	5.4629	5.4629	3.7071	5.0736		5.8946	5.6014	5.6014	1.7527	1.7527	2.4802	2.4802	6.4858	6.4858	4.9762	4.9762
H8	4.9984	3.7948	2.1206	2.1206	2.3019	1.0835	5.8946		2.4612	2.4612	5.1757	5.1757	4.0406	4.0406	2.4531	2.4531	3.0373	3.0373
H9	4.9075	3.7058	1.0811	3.4781	2.9644	2.1671	5.6014	2.4612		4.3086	4.8216	5.5494	4.2732	3.2741	1.7549	3.7467	1.7525	3.8161
H10	4.9075	3.7058	3.4781	1.0811	2.9644	2.1671	5.6014	2.4612	4.3086		5.5494	4.8216	3.2741	4.2732	3.7467	1.7549	3.8161	1.7525
H11	1.0823	2.1643	4.9744	5.4026	2.9333	4.5787	1.7527	5.1757	4.8216	5.5494		1.7520	3.0492	2.4962	6.0566	6.4139	4.7698	5.2368
H12	1.0823	2.1643	5.4026	4.9744	2.9333	4.5787	1.7527	5.1757	5.5494	4.8216	1.7520		2.4962	3.0492	6.4139	6.0566	5.2368	4.7698
H13	2.1452	1.0792	3.7286	3.0763	2.4043	3.0959	2.4802	4.0406	4.2732	3.2741	3.0492	2.4962		1.7500	4.5972	4.0846	3.3166	2.5164
H14	2.1452	1.0792	3.0763	3.7286	2.4043	3.0959	2.4802	4.0406	3.2741	4.2732	2.4962	3.0492	1.7500		4.0846	4.5972	2.5164	3.3166
H15	5.8689	4.4292	1.0848	2.7618	3.7662	2.1540	6.4858	2.4531	1.7549	3.7467	6.0566	6.4139	4.5972	4.0846		2.5432	1.7434	3.1341
H16	5.8689	4.4292	2.7618	1.0848	3.7662	2.1540	6.4858	2.4531	3.7467	1.7549	6.4139	6.0566	4.0846	4.5972	2.5432		3.1341	1.7434
H17	4.5249	3.1012	1.0816	2.8169	3.1202	2.1724	4.9762	3.0373	1.7525	3.8161	4.7698	5.2368	3.3166	2.5164	1.7434	3.1341		2.6672
H18	4.5249	3.1012	2.8169	1.0816	3.1202	2.1724	4.9762	3.0373	3.8161	1.7525	5.2368	4.7698	2.5164	3.3166	3.1341	1.7434	2.6672

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	109.654	C1	C2	H13	109.775
C1	C2	H14	109.775	C2	C1	H7	110.337
C2	C1	H11	111.116	C2	C1	H12	111.116
C2	S5	C6	106.434	C3	C6	C4	112.410
C3	C6	S5	113.684	C3	C6	H8	107.491
C4	C6	S5	113.684	C4	C6	H8	107.491
S5	C2	H13	109.636	S5	C2	H14	109.636
S5	C6	H8	101.058	C6	C3	H9	111.304
C6	C3	H15	110.027	C6	C3	H17	111.696
C6	C4	H10	111.304	C6	C4	H16	110.027
C6	C4	H18	111.696	H7	C1	H11	108.040
H7	C1	H12	108.040	H9	C3	H15	108.242
H9	C3	H17	108.253	H10	C4	H16	108.242
H10	C4	H18	108.253	H11	C1	H12	108.073
H13	C2	H14	108.344	H15	C3	H17	107.165
H16	C4	H18	107.165

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.180
2	C	-0.079
3	C	-0.220
4	C	-0.220
5	S	-0.129
6	C	0.128
7	H	0.056
8	H	0.038
9	H	0.076
10	H	0.076
11	H	0.066
12	H	0.066
13	H	0.052
14	H	0.052
15	H	0.060
16	H	0.060
17	H	0.048
18	H	0.048

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

	x	y	z	Total
	1.661	-0.515	0.000	1.739
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.422	1.977	0.000
y	1.977	-44.015	0.000
z	0.000	0.000	-48.659

Traceless
	x	y	z
x	-3.085	1.977	0.000
y	1.977	5.025	0.000
z	0.000	0.000	-1.940

Polar
3z²-r²	-3.880
x²-y²	-5.407
xy	1.977
xz	0.000
yz	0.000

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

	x	y	z
x	10.478	-0.099	0.000
y	-0.099	13.864	0.000
z	0.000	0.000	10.193

<r²> (average value of r²) Å²

<r²>	266.843
(<r²>)^1/2	16.335

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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

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