CCCBDB calculation results Page

using model chemistry: B1B95/6-311G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	no

State

Conformation

minimum conformation

conformer description

state description

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at B1B95/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-595.915195
Energy at 298.15K	-595.905497
Nuclear repulsion energy	318.880422

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	2998	58.62
2	A	3125	2996	13.54
3	A	3120	2991	44.16
4	A	3120	2990	77.70
5	A	3115	2986	0.41
6	A	3115	2986	5.73
7	A	3112	2983	11.28
8	A	3063	2937	31.67
9	A	3048	2922	12.98
10	A	3043	2917	36.88
11	A	3039	2913	28.28
12	A	2664	2554	11.77
13	A	1531	1467	18.12
14	A	1523	1460	8.53
15	A	1522	1459	8.43
16	A	1497	1435	0.54
17	A	1496	1434	0.25
18	A	1490	1428	0.40
19	A	1485	1423	4.47
20	A	1439	1379	9.92
21	A	1413	1355	15.14
22	A	1408	1350	10.89
23	A	1325	1270	18.16
24	A	1315	1260	0.12
25	A	1284	1231	10.09
26	A	1231	1180	17.17
27	A	1160	1112	4.77
28	A	1057	1013	2.12
29	A	1053	1010	0.20
30	A	969	929	0.99
31	A	964	924	0.04
32	A	950	911	0.83
33	A	949	910	0.30
34	A	893	856	3.58
35	A	886	849	5.90
36	A	783	751	3.58
37	A	707	678	0.22
38	A	452	434	2.15
39	A	403	386	0.01
40	A	382	366	0.42
41	A	343	328	0.40
42	A	318	305	0.34
43	A	279	268	0.12
44	A	270	259	0.01
45	A	237	228	2.00
46	A	209	200	1.23
47	A	182	174	17.76
48	A	75	72	7.90

Unscaled Zero Point Vibrational Energy (zpe) 35084.6 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 33632.1 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 B1B95/6-311G*

A	B	C
0.14603	0.05769	0.05730

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.788	-0.005	0.000
C2	2.006	0.920	-0.021
H3	2.931	0.338	-0.009
S4	-2.009	-0.074	-0.000
H5	-2.829	0.995	0.005
C6	-0.453	0.893	-0.013
C7	0.824	-0.857	1.267
C8	0.816	-0.904	-1.234
H9	-0.440	1.542	0.865
H10	-0.440	1.518	-0.907
H11	1.742	-1.448	1.304
H12	1.737	-1.491	-1.258
H13	-0.020	-1.546	1.314
H14	-0.023	-1.601	-1.245
H15	0.791	-0.233	2.164
H16	0.769	-0.314	-2.153
H17	2.018	1.543	-0.919
H18	2.019	1.582	0.849

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5292	2.1694	2.7985	3.7527	1.5321	1.5271	1.5273	2.1563	2.1567	2.1664	2.1665	2.1808	2.1815	2.1756	2.1756	2.1799	2.1797
C2	1.5292		1.0924	4.1366	4.8355	2.4593	2.4925	2.4927	2.6751	2.6693	2.7267	2.7232	3.4598	3.4603	2.7531	2.7568	1.0929	1.0930
H3	2.1694	1.0924		4.9570	5.7966	3.4288	2.7370	2.7411	3.6844	3.6822	2.5154	2.5161	3.7425	3.7438	3.1023	3.1139	1.7646	1.7646
S4	2.7985	4.1366	4.9570		1.3465	1.8322	3.2013	3.1930	2.4127	2.4127	4.2026	4.1986	2.8021	2.7974	3.5425	3.5230	4.4357	4.4369
H5	3.7527	4.8355	5.7966	1.3465		2.3780	4.2855	4.2926	2.5969	2.6105	5.3429	5.3501	4.0072	4.0210	4.3897	4.3949	4.9642	4.9552
C6	1.5321	2.4593	3.4288	1.8322	2.3780		2.5163	2.5163	1.0915	1.0915	3.4690	3.4688	2.8103	2.8149	2.7482	2.7446	2.7108	2.7066
C7	1.5271	2.4925	2.7370	3.2013	4.2855	2.5163		2.5015	2.7416	3.4593	1.0924	2.7593	1.0914	2.7542	1.0929	3.4633	3.4586	2.7476
C8	1.5273	2.4927	2.7411	3.1930	4.2926	2.5163	2.5015		3.4593	2.7479	2.7557	1.0924	2.7572	1.0915	3.4635	1.0929	2.7443	3.4586
H9	2.1563	2.6751	3.6844	2.4127	2.5969	1.0915	2.7416	3.4593		1.7721	3.7282	4.2953	3.1494	3.8086	2.5209	3.7439	3.0368	2.4593
H10	2.1567	2.6693	3.6822	2.4127	2.6105	1.0915	3.4593	2.7479	1.7721		4.2954	3.7307	3.8080	3.1648	3.7434	2.5243	2.4575	3.0217
H11	2.1664	2.7267	2.5154	4.2026	5.3429	3.4690	1.0924	2.7557	3.7282	4.2954		2.5627	1.7648	3.1048	1.7668	3.7660	3.7372	3.0770
H12	2.1665	2.7232	2.5161	4.1986	5.3501	3.4688	2.7593	1.0924	4.2953	3.7307	2.5627		3.1156	1.7644	3.7670	1.7669	3.0659	3.7365
H13	2.1808	3.4598	3.7425	2.8021	4.0072	2.8103	1.0914	2.7572	3.1494	3.8080	1.7648	3.1156		2.5596	1.7624	3.7627	4.3224	3.7631
H14	2.1815	3.4603	3.7438	2.7974	4.0210	2.8149	2.7542	1.0915	3.8086	3.1648	3.1048	1.7644	2.5596		3.7627	1.7626	3.7628	4.3228
H15	2.1756	2.7531	3.1023	3.5425	4.3897	2.7482	1.0929	3.4635	2.5209	3.7434	1.7668	3.7670	1.7624	3.7627		4.3177	3.7633	2.5557
H16	2.1756	2.7568	3.1139	3.5230	4.3949	2.7446	3.4633	1.0929	3.7439	2.5243	3.7660	1.7669	3.7627	1.7626	4.3177		2.5562	3.7641
H17	2.1799	1.0929	1.7646	4.4357	4.9642	2.7108	3.4586	2.7443	3.0368	2.4575	3.7372	3.0659	4.3224	3.7628	3.7633	2.5562		1.7678
H18	2.1797	1.0930	1.7646	4.4369	4.9552	2.7066	2.7476	3.4586	2.4593	3.0217	3.0770	3.7365	3.7631	4.3228	2.5557	3.7641	1.7678

picture of 1-Propanethiol, 2,2-dimethyl- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	110.585	C1	C2	H17	111.389
C1	C2	H18	111.367	C1	C6	S4	112.272
C1	C6	H9	109.403	C1	C6	H10	109.430
C1	C7	H11	110.485	C1	C7	H13	111.699
C1	C7	H15	111.191	C1	C8	H12	110.482
C1	C8	H14	111.739	C1	C8	H16	111.182
C2	C1	C6	106.907	C2	C1	C7	109.280
C2	C1	C8	109.281	H3	C2	H17	107.703
H3	C2	H18	107.694	S4	C6	H9	108.560
S4	C6	H10	108.560	H5	S4	C6	95.641
C6	C1	C7	110.675	C6	C1	C8	110.669
C7	C1	C8	109.962	H9	C6	H10	108.540
H11	C7	H13	107.830	H11	C7	H15	107.892
H12	C8	H14	107.784	H12	C8	H16	107.903
H13	C7	H15	107.581	H14	C8	H16	107.587
H17	C2	H18	107.940

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.198
2	C	-0.607
3	H	0.225
4	S	-0.113
5	H	0.148
6	C	-0.558
7	C	-0.606
8	C	-0.607
9	H	0.253
10	H	0.253
11	H	0.220
12	H	0.220
13	H	0.245
14	H	0.244
15	H	0.220
16	H	0.220
17	H	0.221
18	H	0.220

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

	x	y	z	Total
	1.019	1.333	-0.003	1.677
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.083	-3.257	-0.029
y	-3.257	-46.500	-0.002
z	-0.029	-0.002	-49.574

Traceless
	x	y	z
x	-0.047	-3.257	-0.029
y	-3.257	2.328	-0.002
z	-0.029	-0.002	-2.282

Polar
3z²-r²	-4.564
x²-y²	-1.583
xy	-3.257
xz	-0.029
yz	-0.002

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

	x	y	z
x	13.006	0.115	-0.006
y	0.115	10.498	-0.002
z	-0.006	-0.002	9.712

<r²> (average value of r²) Å²

<r²>	241.248
(<r²>)^1/2	15.532

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All results from a given calculation for C5H12S (1-Propanethiol, 2,2-dimethyl-)

using model chemistry: B1B95/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 ()

All results from a given calculation for C₅H₁₂S (1-Propanethiol, 2,2-dimethyl-)