CCCBDB calculation results Page

using model chemistry: mPW1PW91/aug-cc-pVDZ

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/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-595.955221
Energy at 298.15K	-595.945336
Nuclear repulsion energy	317.560330

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3014	34.02
2	A	3139	3008	35.92
3	A	3137	3006	11.78
4	A	3135	3004	63.93
5	A	3130	2999	8.92
6	A	3129	2999	10.72
7	A	3127	2997	4.80
8	A	3075	2946	24.30
9	A	3054	2927	12.01
10	A	3049	2922	31.81
11	A	3045	2918	25.79
12	A	2713	2600	3.04
13	A	1502	1440	12.36
14	A	1494	1431	9.96
15	A	1490	1428	5.90
16	A	1468	1407	0.11
17	A	1467	1406	0.10
18	A	1462	1401	0.24
19	A	1459	1398	3.90
20	A	1418	1359	11.29
21	A	1393	1335	13.91
22	A	1385	1328	10.26
23	A	1306	1252	6.75
24	A	1305	1251	0.54
25	A	1284	1231	9.84
26	A	1222	1171	15.75
27	A	1142	1095	1.81
28	A	1049	1006	0.13
29	A	1041	998	0.71
30	A	964	924	1.67
31	A	953	914	0.05
32	A	949	909	0.52
33	A	947	907	0.82
34	A	886	849	4.10
35	A	872	836	3.33
36	A	785	752	4.17
37	A	707	678	0.23
38	A	459	440	1.18
39	A	415	397	0.01
40	A	398	381	0.18
41	A	334	320	0.13
42	A	319	306	0.31
43	A	276	265	0.01
44	A	269	258	0.09
45	A	221	212	0.06
46	A	201	192	1.38
47	A	141	135	5.22
48	A	36	35	11.59

Unscaled Zero Point Vibrational Energy (zpe) 34947.7 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 33490.4 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/aug-cc-pVDZ

A	B	C
0.14521	0.05709	0.05671

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.793	-0.004	0.002
C2	-2.010	0.916	-0.149
H3	-2.940	0.337	-0.073
S4	2.022	-0.076	-0.004
H5	2.846	0.995	0.049
C6	0.455	0.886	-0.103
C7	-0.809	-1.048	-1.118
C8	-0.852	-0.698	1.366
H9	0.442	1.424	-1.058
H10	0.451	1.618	0.713
H11	-1.738	-1.632	-1.083
H12	-1.768	-1.297	1.450
H13	0.030	-1.750	-1.033
H14	0.004	-1.365	1.517
H15	-0.746	-0.571	-2.105
H16	-0.853	0.036	2.182
H17	-2.028	1.684	0.635
H18	-2.009	1.423	-1.123

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5335	2.1753	2.8161	3.7739	1.5367	1.5314	1.5309	2.1657	2.1645	2.1725	2.1719	2.1899	2.1870	2.1825	2.1810	2.1861	2.1870
C2	1.5335		1.0976	4.1552	4.8609	2.4661	2.4980	2.4978	2.6642	2.7008	2.7272	2.7405	3.4713	3.4695	2.7631	2.7469	1.0981	1.0980
H3	2.1753	1.0976		4.9799	5.8244	3.4393	2.7483	2.7385	3.6862	3.7091	2.5185	2.5222	3.7547	3.7543	3.1252	3.0870	1.7738	1.7741
S4	2.8161	4.1552	4.9799		1.3517	1.8412	3.1944	3.2446	2.4204	2.4189	4.2103	4.2397	2.7988	2.8375	3.5105	3.6139	4.4626	4.4442
H5	3.7739	4.8609	5.8244	1.3517		2.3980	4.3469	4.2754	2.6811	2.5623	5.4031	5.3394	4.0788	3.9756	4.4714	4.3767	4.9578	5.0128
C6	1.5367	2.4661	3.4393	1.8412	2.3980		2.5240	2.5249	1.0965	1.0962	3.4800	3.4813	2.8276	2.8101	2.7522	2.7667	2.7113	2.7207
C7	1.5314	2.4980	2.7483	3.1944	4.3469	2.5240		2.5086	2.7718	3.4714	1.0976	2.7524	1.0970	2.7761	1.0980	3.4740	3.4682	2.7476
C8	1.5309	2.4978	2.7385	3.2446	4.2754	2.5249	2.5086		3.4718	2.7366	2.7663	1.0976	2.7634	1.0962	3.4745	1.0981	2.7554	3.4684
H9	2.1657	2.6642	3.6862	2.4204	2.6811	1.0965	2.7718	3.4718		1.7816	3.7541	4.3103	3.2015	3.8218	2.5476	3.7552	3.0062	2.4519
H10	2.1645	2.7008	3.7091	2.4189	2.5623	1.0962	3.4714	2.7366	1.7816		4.3105	3.7370	3.8171	3.1220	3.7639	2.5221	2.4818	3.0759
H11	2.1725	2.7272	2.5185	4.2103	5.4031	3.4800	1.0976	2.7663	3.7541	4.3105		2.5551	1.7723	3.1413	1.7757	3.7718	3.7462	3.0674
H12	2.1719	2.7405	2.5222	4.2397	5.3394	3.4813	2.7524	1.0976	4.3103	3.7370	2.5551		3.0985	1.7751	3.7692	1.7751	3.1013	3.7516
H13	2.1899	3.4713	3.7547	2.7988	4.0788	2.8276	1.0970	2.7634	3.2015	3.8171	1.7723	3.0985		2.5789	1.7726	3.7822	4.3375	3.7731
H14	2.1870	3.4695	3.7543	2.8375	3.9756	2.8101	2.7761	1.0962	3.8218	3.1220	3.1413	1.7751	2.5789		3.7834	1.7724	3.7695	4.3358
H15	2.1825	2.7631	3.1252	3.5105	4.4714	2.7522	1.0980	3.4745	2.5476	3.7639	1.7757	3.7692	1.7726	3.7834		4.3311	3.7736	2.5569
H16	2.1810	2.7469	3.0870	3.6139	4.3767	2.7667	3.4740	1.0981	3.7552	2.5221	3.7718	1.7751	3.7822	1.7724	4.3311		2.5474	3.7657
H17	2.1861	1.0981	1.7738	4.4626	4.9578	2.7113	3.4682	2.7554	3.0062	2.4818	3.7462	3.1013	4.3375	3.7695	3.7736	2.5474		1.7773
H18	2.1870	1.0980	1.7741	4.4442	5.0128	2.7207	2.7476	3.4684	2.4519	3.0759	3.0674	3.7516	3.7731	4.3358	2.5569	3.7657	1.7773

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	110.444	C1	C2	H17	111.269
C1	C2	H18	111.345	C1	C6	S4	112.651
C1	C6	H9	109.524	C1	C6	H10	109.450
C1	C7	H11	110.369	C1	C7	H13	111.790
C1	C7	H15	111.137	C1	C8	H12	110.360
C1	C8	H14	111.636	C1	C8	H16	111.044
C2	C1	C6	106.881	C2	C1	C7	109.185
C2	C1	C8	109.200	H3	C2	H17	107.775
H3	C2	H18	107.802	S4	C6	H9	108.274
S4	C6	H10	108.178	H5	S4	C6	96.151
C6	C1	C7	110.701	C6	C1	C8	110.793
C7	C1	C8	110.008	H9	C6	H10	108.679
H11	C7	H13	107.722	H11	C7	H15	107.948
H12	C8	H14	108.021	H12	C8	H16	107.889
H13	C7	H15	107.717	H14	C8	H16	107.747
H17	C2	H18	108.057

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-3.221
2	C	1.213
3	H	-0.125
4	S	0.138
5	H	0.067
6	C	0.866
7	C	1.261
8	C	1.265
9	H	-0.302
10	H	-0.330
11	H	-0.094
12	H	-0.086
13	H	-0.142
14	H	-0.123
15	H	-0.087
16	H	-0.104
17	H	-0.092
18	H	-0.104

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

	x	y	z	Total
	-1.091	1.201	-0.031	1.623
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.418	2.920	0.208
y	2.920	-46.414	0.025
z	0.208	0.025	-49.245

Traceless
	x	y	z
x	-0.588	2.920	0.208
y	2.920	2.418	0.025
z	0.208	0.025	-1.829

Polar
3z²-r²	-3.658
x²-y²	-2.004
xy	2.920
xz	0.208
yz	0.025

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

	x	y	z
x	14.430	-0.172	0.044
y	-0.172	11.769	0.000
z	0.044	0.000	11.708

<r²> (average value of r²) Å²

<r²>	243.293
(<r²>)^1/2	15.598

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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