CCCBDB calculation results Page

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

Energy calculated at G3B3

	hartrees
Energy at 0K	-595.592671
Energy at 298.15K	-595.582777
Nuclear repulsion energy

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3012	29.41
2	A	3121	2997	26.53
3	A	3109	2986	64.54
4	A	3063	2942	24.69
5	A	3055	2934	11.83
6	A	3054	2933	25.26
7	A	3047	2926	30.22
8	A	1538	1477	3.83
9	A	1535	1474	4.94
10	A	1531	1470	9.84
11	A	1519	1459	2.62
12	A	1447	1389	2.37
13	A	1440	1383	1.32
14	A	1318	1266	30.50
15	A	1313	1261	17.17
16	A	1198	1150	7.84
17	A	1110	1066	23.13
18	A	1063	1021	0.43
19	A	1000	960	3.49
20	A	898	862	1.27
21	A	688	660	1.02
22	A	608	584	2.61
23	A	465	447	1.62
24	A	371	357	0.09
25	A	289	278	0.99
26	A	255	245	0.17
27	A	160	154	0.23
28	A	3135	3010	1.93
29	A	3133	3009	48.51
30	A	3106	2983	6.29
31	A	3101	2978	0.51
32	A	3042	2921	16.40
33	A	1524	1464	2.36
34	A	1521	1461	5.84
35	A	1515	1455	0.41
36	A	1428	1372	5.42
37	A	1354	1300	1.37
38	A	1287	1235	0.13
39	A	1137	1092	1.34
40	A	1059	1017	0.13
41	A	965	926	0.16
42	A	944	906	1.16
43	A	806	774	4.04
44	A	322	310	1.59
45	A	248	238	0.04
46	A	234	225	0.03
47	A	72	70	1.25
48	A	51	49	0.86

Unscaled Zero Point Vibrational Energy (zpe) 35657.4 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 34241.8 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 B3LYP/6-31G*

A	B	C
0.15553	0.05092	0.04965

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.742	0.761	0.000
C2	1.481	-0.104	0.000
C3	-1.476	-1.060	1.273
C4	-1.476	-1.060	-1.273
S5	0.000	0.989	0.000
C6	-1.416	-0.209	0.000
H7	3.635	0.124	0.000
H8	-2.272	0.477	0.000
H9	-1.470	-0.433	2.170
H10	-1.470	-0.433	-2.170
H11	2.783	1.403	0.886
H12	2.783	1.403	-0.886
H13	1.464	-0.746	-0.887
H14	1.464	-0.746	0.887
H15	-2.393	-1.664	1.280
H16	-2.393	-1.664	-1.280
H17	-0.629	-1.752	1.334
H18	-0.629	-1.752	-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		1.5296	4.7680	4.7680	2.7517	4.2699	1.0961	5.0228	4.8862	4.8862	1.0951	1.0951	2.1659	2.1659	5.8214	5.8214	4.4109	4.4109
C2	1.5296		3.3586	3.3586	1.8402	2.8986	2.1660	3.7979	3.6772	3.6772	2.1798	2.1798	1.0950	1.0950	4.3678	4.3678	2.9905	2.9905
C3	4.7680	3.3586		2.5466	2.8279	1.5324	5.3988	2.1483	1.0940	3.4999	4.9352	5.3731	3.6622	2.9826	1.0977	2.7797	1.0960	2.8273
C4	4.7680	3.3586	2.5466		2.8279	1.5324	5.3988	2.1483	3.4999	1.0940	5.3731	4.9352	2.9826	3.6622	2.7797	1.0977	2.8273	1.0960
S5	2.7517	1.8402	2.8279	2.8279		1.8546	3.7360	2.3294	2.9816	2.9816	2.9498	2.9498	2.4372	2.4372	3.7950	3.7950	3.1118	3.1118
C6	4.2699	2.8986	1.5324	1.5324	1.8546		5.0616	1.0974	2.1822	2.1822	4.5841	4.5841	3.0611	3.0611	2.1704	2.1704	2.1857	2.1857
H7	1.0961	2.1660	5.3988	5.3988	3.7360	5.0616		5.9176	5.5744	5.5744	1.7736	1.7736	2.5010	2.5010	6.4162	6.4162	4.8451	4.8451
H8	5.0228	3.7979	2.1483	2.1483	2.3294	1.0974	5.9176		2.4862	2.4862	5.2153	5.2153	4.0305	4.0305	2.4976	2.4976	3.0735	3.0735
H9	4.8862	3.6772	1.0940	3.4999	2.9816	2.1822	5.5744	2.4862		4.3400	4.8065	5.5493	4.2485	3.2176	1.7774	3.7780	1.7736	3.8368
H10	4.8862	3.6772	3.4999	1.0940	2.9816	2.1822	5.5744	2.4862	4.3400		5.5493	4.8065	3.2176	4.2485	3.7780	1.7774	3.8368	1.7736
H11	1.0951	2.1798	4.9352	5.3731	2.9498	4.5841	1.7736	5.2153	4.8065	5.5493		1.7726	3.0824	2.5215	6.0290	6.3944	4.6680	5.1496
H12	1.0951	2.1798	5.3731	4.9352	2.9498	4.5841	1.7736	5.2153	5.5493	4.8065	1.7726		2.5215	3.0824	6.3944	6.0290	5.1496	4.6680
H13	2.1659	1.0950	3.6622	2.9826	2.4372	3.0611	2.5010	4.0305	4.2485	3.2176	3.0824	2.5215		1.7734	4.5183	3.9842	3.2127	2.3646
H14	2.1659	1.0950	2.9826	3.6622	2.4372	3.0611	2.5010	4.0305	3.2176	4.2485	2.5215	3.0824	1.7734		3.9842	4.5183	2.3646	3.2127
H15	5.8214	4.3678	1.0977	2.7797	3.7950	2.1704	6.4162	2.4976	1.7774	3.7780	6.0290	6.3944	4.5183	3.9842		2.5609	1.7669	3.1547
H16	5.8214	4.3678	2.7797	1.0977	3.7950	2.1704	6.4162	2.4976	3.7780	1.7774	6.3944	6.0290	3.9842	4.5183	2.5609		3.1547	1.7669
H17	4.4109	2.9905	1.0960	2.8273	3.1118	2.1857	4.8451	3.0735	1.7736	3.8368	4.6680	5.1496	3.2127	2.3646	1.7669	3.1547		2.6672
H18	4.4109	2.9905	2.8273	1.0960	3.1118	2.1857	4.8451	3.0735	3.8368	1.7736	5.1496	4.6680	2.3646	3.2127	3.1547	1.7669	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	109.123	C1	C2	H13	110.159
C1	C2	H14	110.159	C2	C1	H7	110.104
C2	C1	H11	111.214	C2	C1	H12	111.214
C2	S5	C6	103.388	C3	C6	C4	112.332
C3	C6	S5	112.920	C3	C6	H8	108.403
C4	C6	S5	112.920	C4	C6	H8	108.403
S5	C2	H13	109.614	S5	C2	H14	109.614
S5	C6	H8	101.075	C6	C3	H9	111.283
C6	C3	H15	110.108	C6	C3	H17	111.461
C6	C4	H10	111.283	C6	C4	H16	110.108
C6	C4	H18	111.461	H7	C1	H11	108.075
H7	C1	H12	108.075	H9	C3	H15	108.375
H9	C3	H17	108.184	H10	C4	H16	108.375
H10	C4	H18	108.184	H11	C1	H12	108.041
H13	C2	H14	108.158	H15	C3	H17	107.289
H16	C4	H18	107.289

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.453	-0.126	-0.219
2	C	-0.397	0.155	0.106
3	C	-0.437	-0.254	-0.366
4	C	-0.437	-0.254	-0.366
5	S	0.069	-0.399	-0.363
6	C	-0.234	0.302	0.178
7	H	0.150	0.019	0.047
8	H	0.166	0.054	0.114
9	H	0.162	0.052	0.096
10	H	0.162	0.052	0.096
11	H	0.164	0.058	0.087
12	H	0.164	0.058	0.087
13	H	0.167	0.012	0.042
14	H	0.167	0.012	0.042
15	H	0.145	0.054	0.098
16	H	0.145	0.054	0.098
17	H	0.147	0.075	0.111
18	H	0.147	0.075	0.111

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

	x	y	z	Total
	0.041	-1.710	0.000	1.710
CHELPG	0.045	-1.659	0.000	1.660
AIM
ESP	0.042	-1.697	0.000	1.697

Electric Quadrupole moment
Quadrupole components in D Å

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>	269.362
(<r²>)^1/2	16.412

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

using model chemistry: G3B3

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: G3B3

States and conformations

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