CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-592.931862
Energy at 298.15K	-592.944627
Nuclear repulsion energy	308.469207

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3029	26.02
2	A	3120	3010	22.55
3	A	3114	3005	39.17
4	A	3095	2986	6.61
5	A	3089	2980	4.26
6	A	3056	2949	22.01
7	A	3049	2942	30.79
8	A	1573	1518	5.74
9	A	1570	1515	12.56
10	A	1568	1513	9.47
11	A	1539	1485	4.77
12	A	1471	1419	7.08
13	A	1465	1414	5.76
14	A	1313	1267	15.72
15	A	1311	1265	31.43
16	A	1215	1173	14.15
17	A	1120	1081	29.17
18	A	1077	1039	0.98
19	A	986	951	6.38
20	A	887	856	3.01
21	A	637	615	3.44
22	A	581	560	3.80
23	A	452	436	2.83
24	A	371	358	0.40
25	A	288	278	1.38
26	A	266	256	0.15
27	A	158	152	0.34
28	A	3159	3048	23.04
29	A	3135	3025	16.48
30	A	3126	3016	2.14
31	A	3103	2994	0.92
32	A	3044	2937	11.79
33	A	1562	1507	5.43
34	A	1558	1503	5.97
35	A	1551	1497	0.20
36	A	1456	1405	13.35
37	A	1377	1328	1.16
38	A	1308	1262	0.51
39	A	1140	1100	3.25
40	A	1058	1021	0.16
41	A	989	954	1.66
42	A	970	936	0.60
43	A	813	784	6.38
44	A	316	304	1.61
45	A	251	242	0.00
46	A	243	234	0.05
47	A	77	74	2.28
48	A	44	43	0.15

Unscaled Zero Point Vibrational Energy (zpe) 35892.1 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 34632.3 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 B3LYP/3-21G

A	B	C
0.15030	0.04975	0.04898

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.776	0.721	0.000
C2	1.509	-0.146	0.000
C3	-1.485	-1.058	1.278
C4	-1.485	-1.058	-1.278
S5	0.000	1.026	0.000
C6	-1.470	-0.209	0.000
H7	3.666	0.081	0.000
H8	-2.324	0.476	0.000
H9	-1.483	-0.421	2.167
H10	-1.483	-0.421	-2.167
H11	2.807	1.360	0.888
H12	2.807	1.360	-0.888
H13	1.461	-0.771	-0.893
H14	1.461	-0.771	0.893
H15	-2.384	-1.688	1.297
H16	-2.384	-1.688	-1.297
H17	-0.611	-1.717	1.317
H18	-0.611	-1.717	-1.317

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5356	4.7915	4.7915	2.7930	4.3468	1.0962	5.1058	4.9133	4.9133	1.0943	1.0943	2.1806	2.1806	5.8405	5.8405	4.3767	4.3767
C2	1.5356		3.3807	3.3807	1.9102	2.9794	2.1692	3.8826	3.7043	3.7043	2.1773	2.1773	1.0916	1.0916	4.3831	4.3831	2.9493	2.9493
C3	4.7915	3.3807		2.5563	2.8599	1.5344	5.4283	2.1652	1.0935	3.5036	4.9415	5.3814	3.6713	2.9851	1.0977	2.7988	1.0953	2.8165
C4	4.7915	3.3807	2.5563		2.8599	1.5344	5.4283	2.1652	3.5036	1.0935	5.3814	4.9415	2.9851	3.6713	2.7988	1.0977	2.8165	1.0953
S5	2.7930	1.9102	2.8599	2.8599		1.9194	3.7859	2.3878	2.9980	2.9980	2.9632	2.9632	2.4822	2.4822	3.8374	3.8374	3.1032	3.1032
C6	4.3468	2.9794	1.5344	1.5344	1.9194		5.1442	1.0943	2.1776	2.1776	4.6412	4.6412	3.1154	3.1154	2.1687	2.1687	2.1785	2.1785
H7	1.0962	2.1692	5.4283	5.4283	3.7859	5.1442		6.0028	5.6089	5.6089	1.7781	1.7781	2.5272	2.5272	6.4353	6.4353	4.8234	4.8234
H8	5.1058	3.8826	2.1652	2.1652	2.3878	1.0943	6.0028		2.4916	2.4916	5.2815	5.2815	4.0839	4.0839	2.5230	2.5230	3.0781	3.0781
H9	4.9133	3.7043	1.0935	3.5036	2.9980	2.1776	5.6089	2.4916		4.3343	4.8175	5.5596	4.2610	3.2267	1.7817	3.7965	1.7780	3.8181
H10	4.9133	3.7043	3.5036	1.0935	2.9980	2.1776	5.6089	2.4916	4.3343		5.5596	4.8175	3.2267	4.2610	3.7965	1.7817	3.8181	1.7780
H11	1.0943	2.1773	4.9415	5.3814	2.9632	4.6412	1.7781	5.2815	4.8175	5.5596		1.7766	3.0864	2.5202	6.0331	6.4035	4.6189	5.1004
H12	1.0943	2.1773	5.3814	4.9415	2.9632	4.6412	1.7781	5.2815	5.5596	4.8175	1.7766		2.5202	3.0864	6.4035	6.0331	5.1004	4.6189
H13	2.1806	1.0916	3.6713	2.9851	2.4822	3.1154	2.5272	4.0839	4.2610	3.2267	3.0864	2.5202		1.7868	4.5189	3.9733	3.1742	2.3172
H14	2.1806	1.0916	2.9851	3.6713	2.4822	3.1154	2.5272	4.0839	3.2267	4.2610	2.5202	3.0864	1.7868		3.9733	4.5189	2.3172	3.1742
H15	5.8405	4.3831	1.0977	2.7988	3.8374	2.1687	6.4353	2.5230	1.7817	3.7965	6.0331	6.4035	4.5189	3.9733		2.5930	1.7729	3.1580
H16	5.8405	4.3831	2.7988	1.0977	3.8374	2.1687	6.4353	2.5230	3.7965	1.7817	6.4035	6.0331	3.9733	4.5189	2.5930		3.1580	1.7729
H17	4.3767	2.9493	1.0953	2.8165	3.1032	2.1785	4.8234	3.0781	1.7780	3.8181	4.6189	5.1004	3.1742	2.3172	1.7729	3.1580		2.6340
H18	4.3767	2.9493	2.8165	1.0953	3.1032	2.1785	4.8234	3.0781	3.8181	1.7780	5.1004	4.6189	2.3172	3.1742	3.1580	1.7729	2.6340

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	107.803	C1	C2	H13	111.070
C1	C2	H14	111.070	C2	C1	H7	109.897
C2	C1	H11	110.643	C2	C1	H12	110.643
C2	S5	C6	102.153	C3	C6	C4	112.810
C3	C6	S5	111.309	C3	C6	H8	109.776
C4	C6	S5	111.309	C4	C6	H8	109.776
S5	C2	H13	108.471	S5	C2	H14	108.471
S5	C6	H8	101.251	C6	C3	H9	110.803
C6	C3	H15	109.853	C6	C3	H17	110.770
C6	C4	H10	110.803	C6	C4	H16	109.853
C6	C4	H18	110.770	H7	C1	H11	108.531
H7	C1	H12	108.531	H9	C3	H15	108.805
H9	C3	H17	108.652	H10	C4	H16	108.805
H10	C4	H18	108.652	H11	C1	H12	108.534
H13	C2	H14	109.862	H15	C3	H17	107.885
H16	C4	H18	107.885

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.560	-0.286
2	C	-0.613	0.050
3	C	-0.534	-0.450
4	C	-0.534	-0.450
5	S	0.224	-0.368
6	C	-0.467	0.185
7	H	0.198	0.069
8	H	0.234	0.123
9	H	0.208	0.126
10	H	0.208	0.126
11	H	0.209	0.113
12	H	0.209	0.113
13	H	0.223	0.063
14	H	0.223	0.063
15	H	0.193	0.122
16	H	0.193	0.122
17	H	0.193	0.139
18	H	0.193	0.139

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

	x	y	z	Total
	0.032	-1.977	0.000	1.977
CHELPG
AIM
ESP	0.024	-1.934	0.000	1.934

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.639	0.346	0.000
y	0.346	-49.738	0.000
z	0.000	0.000	-48.044

Traceless
	x	y	z
x	6.253	0.346	0.000
y	0.346	-4.397	0.000
z	0.000	0.000	-1.856

Polar
3z²-r²	-3.711
x²-y²	7.100
xy	0.346
xz	0.000
yz	0.000

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

	x	y	z
x	12.521	1.076	0.000
y	1.076	9.443	0.000
z	0.000	0.000	8.304

<r²> (average value of r²) Å²

<r²>	273.784
(<r²>)^1/2	16.546

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

using model chemistry: B3LYP/3-21G

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: B3LYP/3-21G

States and conformations

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