CCCBDB calculation results Page

using model chemistry: B1B95/6-31G**

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 B1B95/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-595.867797
Energy at 298.15K	-595.858094
Nuclear repulsion energy	318.455062

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3007	44.08
2	A	3148	3005	6.26
3	A	3141	2999	62.26
4	A	3139	2997	44.40
5	A	3138	2996	0.64
6	A	3136	2995	7.43
7	A	3133	2991	1.84
8	A	3075	2936	26.24
9	A	3060	2922	10.92
10	A	3057	2918	30.70
11	A	3052	2914	24.42
12	A	2730	2607	13.56
13	A	1524	1455	14.99
14	A	1518	1450	5.65
15	A	1517	1449	4.08
16	A	1494	1426	0.49
17	A	1491	1424	0.59
18	A	1486	1419	0.45
19	A	1481	1414	4.48
20	A	1436	1371	7.95
21	A	1412	1348	11.77
22	A	1406	1343	7.35
23	A	1320	1260	14.00
24	A	1312	1253	0.63
25	A	1285	1227	11.03
26	A	1229	1174	17.95
27	A	1153	1101	2.73
28	A	1057	1009	0.83
29	A	1052	1004	0.16
30	A	966	922	1.12
31	A	963	920	0.03
32	A	950	908	0.89
33	A	948	905	0.37
34	A	889	849	1.88
35	A	887	847	6.11
36	A	784	748	3.56
37	A	707	675	0.28
38	A	455	435	1.79
39	A	400	382	0.02
40	A	381	364	0.32
41	A	346	330	0.30
42	A	320	306	0.49
43	A	279	267	0.04
44	A	275	263	0.09
45	A	242	231	0.86
46	A	214	204	1.27
47	A	180	172	14.01
48	A	76	73	8.54

Unscaled Zero Point Vibrational Energy (zpe) 35196.0 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 33605.1 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 B1B95/6-31G**

A	B	C
0.14565	0.05751	0.05711

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.790	-0.005	0.000
C2	2.009	0.923	-0.010
H3	2.934	0.339	-0.004
S4	-2.013	-0.073	-0.000
H5	-2.835	0.987	0.003
C6	-0.455	0.894	-0.007
C7	0.824	-0.870	1.261
C8	0.821	-0.894	-1.244
H9	-0.440	1.539	0.876
H10	-0.440	1.526	-0.898
H11	1.740	-1.468	1.288
H12	1.738	-1.489	-1.265
H13	-0.027	-1.554	1.300
H14	-0.028	-1.581	-1.267
H15	0.797	-0.252	2.163
H16	0.788	-0.293	-2.158
H17	2.018	1.556	-0.902
H18	2.019	1.575	0.869

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5317	2.1709	2.8038	3.7591	1.5354	1.5296	1.5297	2.1595	2.1596	2.1680	2.1681	2.1814	2.1818	2.1771	2.1771	2.1816	2.1815
C2	1.5317		1.0935	4.1433	4.8451	2.4641	2.4970	2.4970	2.6765	2.6739	2.7337	2.7323	3.4639	3.4642	2.7519	2.7534	1.0941	1.0941
H3	2.1709	1.0935		4.9636	5.8056	3.4336	2.7412	2.7425	3.6875	3.6863	2.5222	2.5221	3.7487	3.7490	3.1005	3.1049	1.7678	1.7678
S4	2.8038	4.1433	4.9636		1.3423	1.8336	3.2052	3.2016	2.4163	2.4163	4.2053	4.2035	2.7976	2.7956	3.5507	3.5423	4.4406	4.4414
H5	3.7591	4.8451	5.8056	1.3423		2.3826	4.2926	4.2968	2.6083	2.6156	5.3490	5.3530	4.0037	4.0110	4.4044	4.4087	4.9702	4.9661
C6	1.5354	2.4641	3.4336	1.8336	2.3826		2.5207	2.5207	1.0932	1.0932	3.4739	3.4739	2.8076	2.8096	2.7547	2.7531	2.7125	2.7111
C7	1.5296	2.4970	2.7412	3.2052	4.2926	2.5207		2.5054	2.7477	3.4644	1.0935	2.7560	1.0928	2.7608	1.0940	3.4674	3.4631	2.7494
C8	1.5297	2.4970	2.7425	3.2016	4.2968	2.5207	2.5054		3.4644	2.7504	2.7545	1.0936	2.7621	1.0928	3.4675	1.0940	2.7484	3.4631
H9	2.1595	2.6765	3.6875	2.4163	2.6083	1.0932	2.7477	3.4644		1.7740	3.7364	4.3004	3.1492	3.8070	2.5289	3.7505	3.0342	2.4597
H10	2.1596	2.6739	3.6863	2.4163	2.6156	1.0932	3.4644	2.7504	1.7740		4.3004	3.7375	3.8068	3.1559	3.7502	2.5303	2.4584	3.0283
H11	2.1680	2.7337	2.5222	4.2053	5.3490	3.4739	1.0935	2.7545	3.7364	4.3004		2.5526	1.7688	3.1092	1.7697	3.7631	3.7443	3.0839
H12	2.1681	2.7323	2.5221	4.2035	5.3530	3.4739	2.7560	1.0936	4.3004	3.7375	2.5526		3.1137	1.7686	3.7635	1.7698	3.0799	3.7439
H13	2.1814	3.4639	3.7487	2.7976	4.0037	2.8076	1.0928	2.7621	3.1492	3.8068	1.7688	3.1137		2.5670	1.7664	3.7700	4.3254	3.7634
H14	2.1818	3.4642	3.7490	2.7956	4.0110	2.8096	2.7608	1.0928	3.8070	3.1559	3.1092	1.7686	2.5670		3.7700	1.7664	3.7637	4.3256
H15	2.1771	2.7519	3.1005	3.5507	4.4044	2.7547	1.0940	3.4675	2.5289	3.7502	1.7697	3.7635	1.7664	3.7700		4.3212	3.7627	2.5508
H16	2.1771	2.7534	3.1049	3.5423	4.4087	2.7531	3.4674	1.0940	3.7505	2.5303	3.7631	1.7698	3.7700	1.7664	4.3212		2.5513	3.7632
H17	2.1816	1.0941	1.7678	4.4406	4.9702	2.7125	3.4631	2.7484	3.0342	2.4584	3.7443	3.0799	4.3254	3.7637	3.7627	2.5513		1.7708
H18	2.1815	1.0941	1.7678	4.4414	4.9661	2.7111	2.7494	3.4631	2.4597	3.0283	3.0839	3.7439	3.7634	4.3256	2.5508	3.7632	1.7708

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	110.456	C1	C2	H17	111.279
C1	C2	H18	111.268	C1	C6	S4	112.359
C1	C6	H9	109.324	C1	C6	H10	109.335
C1	C7	H11	110.378	C1	C7	H13	111.490
C1	C7	H15	111.072	C1	C8	H12	110.378
C1	C8	H14	111.513	C1	C8	H16	111.070
C2	C1	C6	106.907	C2	C1	C7	109.303
C2	C1	C8	109.302	H3	C2	H17	107.825
H3	C2	H18	107.820	S4	C6	H9	108.637
S4	C6	H10	108.640	H5	S4	C6	95.980
C6	C1	C7	110.654	C6	C1	C8	110.649
C7	C1	C8	109.961	H9	C6	H10	108.467
H11	C7	H13	108.008	H11	C7	H15	107.998
H12	C8	H14	107.980	H12	C8	H16	108.002
H13	C7	H15	107.757	H14	C8	H16	107.758
H17	C2	H18	108.049

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.050
2	C	-0.332
3	H	0.122
4	S	-0.061
5	H	0.068
6	C	-0.349
7	C	-0.330
8	C	-0.330
9	H	0.147
10	H	0.147
11	H	0.116
12	H	0.116
13	H	0.136
14	H	0.136
15	H	0.116
16	H	0.116
17	H	0.116
18	H	0.116

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

	x	y	z	Total
	1.007	1.336	-0.002	1.673
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.089	-3.176	-0.014
y	-3.176	-45.632	0.000
z	-0.014	0.000	-48.409

Traceless
	x	y	z
x	-0.069	-3.176	-0.014
y	-3.176	2.117	0.000
z	-0.014	0.000	-2.048

Polar
3z²-r²	-4.096
x²-y²	-1.457
xy	-3.176
xz	-0.014
yz	0.000

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

	x	y	z
x	12.124	0.020	-0.004
y	0.020	9.719	0.000
z	-0.004	0.000	9.226

<r²> (average value of r²) Å²

<r²>	241.324
(<r²>)^1/2	15.535

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

using model chemistry: B1B95/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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