CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-311G**

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 mPW1PW91/6-311G**

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-595.990608
Energy at 298.15K	-595.980691
Nuclear repulsion energy	318.077863

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3000	31.42
2	A	3128	2993	40.77
3	A	3127	2991	17.52
4	A	3124	2989	62.49
5	A	3119	2984	8.46
6	A	3119	2984	8.25
7	A	3116	2981	7.68
8	A	3069	2936	26.40
9	A	3051	2919	11.90
10	A	3045	2914	31.04
11	A	3041	2909	24.54
12	A	2719	2601	4.23
13	A	1519	1454	14.49
14	A	1510	1445	10.48
15	A	1507	1442	7.92
16	A	1487	1423	0.17
17	A	1485	1421	0.03
18	A	1479	1415	0.12
19	A	1475	1411	4.93
20	A	1428	1367	10.52
21	A	1403	1342	14.80
22	A	1397	1336	11.25
23	A	1321	1264	14.75
24	A	1313	1256	0.39
25	A	1288	1232	11.24
26	A	1230	1176	17.83
27	A	1155	1105	4.81
28	A	1055	1009	0.35
29	A	1048	1003	1.57
30	A	969	927	1.17
31	A	959	917	0.07
32	A	949	908	0.58
33	A	946	905	0.90
34	A	893	854	5.51
35	A	878	840	4.93
36	A	783	749	3.74
37	A	707	676	0.20
38	A	452	432	1.60
39	A	405	387	0.02
40	A	389	373	0.32
41	A	328	314	0.18
42	A	315	302	0.36
43	A	274	262	0.01
44	A	265	253	0.06
45	A	225	215	0.19
46	A	199	190	1.31
47	A	135	130	7.63
48	A	44	42	19.08

Unscaled Zero Point Vibrational Energy (zpe) 35002.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 33487.1 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 mPW1PW91/6-311G**

A	B	C
0.14548	0.05722	0.05686

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	0.005	0.003
C2	2.007	-0.908	-0.195
H3	2.933	-0.336	-0.098
S4	-2.020	0.075	-0.005
H5	-2.832	-0.994	0.053
C6	-0.457	-0.878	-0.140
C7	0.806	1.099	-1.067
C8	0.855	0.633	1.397
H9	-0.441	-1.376	-1.111
H10	-0.452	-1.639	0.644
H11	1.731	1.678	-1.006
H12	1.769	1.223	1.507
H13	-0.030	1.793	-0.949
H14	0.003	1.289	1.582
H15	0.742	0.670	-2.071
H16	0.857	-0.138	2.174
H17	2.028	-1.708	0.550
H18	2.001	-1.368	-1.187

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5328	2.1711	2.8124	3.7591	1.5358	1.5308	1.5304	2.1600	2.1581	2.1681	2.1681	2.1860	2.1829	2.1782	2.1764	2.1823	2.1824
C2	1.5328		1.0930	4.1497	4.8462	2.4648	2.4965	2.4967	2.6551	2.6989	2.7243	2.7370	3.4658	3.4640	2.7582	2.7430	1.0936	1.0935
H3	2.1711	1.0930		4.9713	5.8048	3.4337	2.7435	2.7367	3.6732	3.7023	2.5155	2.5216	3.7466	3.7479	3.1155	3.0833	1.7666	1.7668
S4	2.8124	4.1497	4.9713		1.3442	1.8360	3.1878	3.2472	2.4137	2.4119	4.2001	4.2377	2.7935	2.8437	3.5002	3.6153	4.4585	4.4328
H5	3.7591	4.8462	5.8048	1.3442		2.3857	4.3440	4.2487	2.6871	2.5356	5.3929	5.3102	4.0774	3.9489	4.4780	4.3410	4.9378	5.0034
C6	1.5358	2.4648	3.4337	1.8360	2.3857		2.5230	2.5233	1.0919	1.0916	3.4746	3.4756	2.8238	2.8062	2.7501	2.7618	2.7096	2.7161
C7	1.5308	2.4965	2.7435	3.1878	4.3440	2.5230		2.5087	2.7715	3.4648	1.0930	2.7512	1.0924	2.7747	1.0934	3.4693	3.4629	2.7444
C8	1.5304	2.4967	2.7367	3.2472	4.2487	2.5233	2.5087		3.4650	2.7269	2.7632	1.0930	2.7631	1.0915	3.4700	1.0936	2.7513	3.4629
H9	2.1600	2.6551	3.6732	2.4137	2.6871	1.0919	2.7715	3.4650		1.7746	3.7487	4.2999	3.1995	3.8151	2.5501	3.7429	2.9947	2.4426
H10	2.1581	2.6989	3.7023	2.4119	2.5356	1.0916	3.4648	2.7269	1.7746		4.2997	3.7236	3.8068	3.1083	3.7579	2.5118	2.4831	3.0723
H11	2.1681	2.7243	2.5155	4.2001	5.3929	3.4746	1.0930	2.7632	3.7487	4.2997		2.5542	1.7652	3.1359	1.7687	3.7643	3.7384	3.0639
H12	2.1681	2.7370	2.5216	4.2377	5.3102	3.4756	2.7512	1.0930	4.2999	3.7236	2.5542		3.0972	1.7684	3.7629	1.7679	3.0933	3.7446
H13	2.1860	3.4658	3.7466	2.7935	4.0774	2.8238	1.0924	2.7631	3.1995	3.8068	1.7652	3.0972		2.5811	1.7652	3.7770	4.3290	3.7649
H14	2.1829	3.4640	3.7479	2.8437	3.9489	2.8062	2.7747	1.0915	3.8151	3.1083	3.1359	1.7684	2.5811		3.7780	1.7650	3.7612	4.3265
H15	2.1782	2.7582	3.1155	3.5002	4.4780	2.7501	1.0934	3.4700	2.5501	3.7579	1.7687	3.7629	1.7652	3.7780		4.3220	3.7654	2.5534
H16	2.1764	2.7430	3.0833	3.6153	4.3410	2.7618	3.4693	1.0936	3.7429	2.5118	3.7643	1.7679	3.7770	1.7650	4.3220		2.5438	3.7568
H17	2.1823	1.0936	1.7666	4.4585	4.9378	2.7096	3.4629	2.7513	2.9947	2.4831	3.7384	3.0933	4.3290	3.7612	3.7654	2.5438		1.7702
H18	2.1824	1.0935	1.7668	4.4328	5.0034	2.7161	2.7444	3.4629	2.4426	3.0723	3.0639	3.7446	3.7649	4.3265	2.5534	3.7568	1.7702

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	110.431	C1	C2	H17	111.289
C1	C2	H18	111.306	C1	C6	S4	112.743
C1	C6	H9	109.411	C1	C6	H10	109.279
C1	C7	H11	110.330	C1	C7	H13	111.797
C1	C7	H15	111.109	C1	C8	H12	110.355
C1	C8	H14	111.631	C1	C8	H16	110.976
C2	C1	C6	106.882	C2	C1	C7	109.153
C2	C1	C8	109.186	H3	C2	H17	107.783
H3	C2	H18	107.815	S4	C6	H9	108.357
S4	C6	H10	108.240	H5	S4	C6	95.976
C6	C1	C7	110.717	C6	C1	C8	110.757
C7	C1	C8	110.070	H9	C6	H10	108.727
H11	C7	H13	107.749	H11	C7	H15	107.981
H12	C8	H14	108.096	H12	C8	H16	107.899
H13	C7	H15	107.718	H14	C8	H16	107.745
H17	C2	H18	108.071

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.347
2	C	-0.274
3	H	0.127
4	S	-0.060
5	H	0.085
6	C	-0.361
7	C	-0.268
8	C	-0.261
9	H	0.172
10	H	0.169
11	H	0.122
12	H	0.121
13	H	0.141
14	H	0.146
15	H	0.124
16	H	0.119
17	H	0.122
18	H	0.123

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

	x	y	z	Total
	1.056	-1.313	-0.026	1.685
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.028	3.227	-0.299
y	3.227	-46.304	0.012
z	-0.299	0.012	-49.280

Traceless
	x	y	z
x	-0.236	3.227	-0.299
y	3.227	2.350	0.012
z	-0.299	0.012	-2.114

Polar
3z²-r²	-4.229
x²-y²	-1.724
xy	3.227
xz	-0.299
yz	0.012

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

	x	y	z
x	13.085	-0.121	-0.075
y	-0.121	10.552	0.022
z	-0.075	0.022	9.817

<r²> (average value of r²) Å²

<r²>	242.613
(<r²>)^1/2	15.576

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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