CCCBDB calculation results Page

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

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 B1B95/6-31+G**

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-595.872875
Energy at 298.15K	-595.863162
Nuclear repulsion energy	318.316546

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3006	42.29
2	A	3140	3004	10.37
3	A	3133	2997	68.31
4	A	3132	2996	43.53
5	A	3130	2994	1.21
6	A	3130	2994	0.44
7	A	3126	2990	9.35
8	A	3071	2938	27.41
9	A	3055	2922	14.28
10	A	3050	2918	39.52
11	A	3046	2914	31.94
12	A	2730	2612	10.01
13	A	1517	1451	20.25
14	A	1510	1444	7.82
15	A	1509	1443	7.01
16	A	1486	1422	0.71
17	A	1484	1419	0.84
18	A	1478	1414	0.27
19	A	1474	1410	4.35
20	A	1429	1367	10.49
21	A	1405	1344	15.02
22	A	1399	1338	10.50
23	A	1316	1259	13.75
24	A	1306	1250	0.36
25	A	1279	1224	9.86
26	A	1225	1172	17.03
27	A	1149	1099	2.50
28	A	1052	1006	1.14
29	A	1048	1002	0.19
30	A	964	922	0.92
31	A	960	918	0.04
32	A	947	906	0.62
33	A	945	904	0.16
34	A	887	849	2.44
35	A	884	846	5.61
36	A	783	749	3.54
37	A	705	675	0.17
38	A	456	436	2.02
39	A	403	385	0.07
40	A	383	367	0.42
41	A	343	329	0.27
42	A	319	305	0.37
43	A	279	266	0.05
44	A	271	259	0.05
45	A	238	227	1.04
46	A	212	203	1.33
47	A	179	172	14.08
48	A	78	74	7.78

Unscaled Zero Point Vibrational Energy (zpe) 35091.5 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 33568.6 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 B1B95/6-31+G**

A	B	C
0.14552	0.05745	0.05705

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.790	-0.005	0.000
C2	2.009	0.924	-0.031
H3	2.934	0.340	-0.013
S4	-2.014	-0.074	-0.001
H5	-2.836	0.987	0.008
C6	-0.456	0.893	-0.021
C7	0.829	-0.846	1.278
C8	0.819	-0.918	-1.227
H9	-0.441	1.551	0.853
H10	-0.440	1.512	-0.922
H11	1.744	-1.444	1.313
H12	1.739	-1.509	-1.241
H13	-0.023	-1.528	1.335
H14	-0.027	-1.611	-1.233
H15	0.807	-0.210	2.169
H16	0.777	-0.335	-2.153
H17	2.018	1.537	-0.938
H18	2.019	1.595	0.833

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5324	2.1717	2.8050	3.7597	1.5359	1.5303	1.5305	2.1595	2.1600	2.1686	2.1688	2.1827	2.1840	2.1781	2.1783	2.1827	2.1823
C2	1.5324		1.0940	4.1448	4.8458	2.4650	2.4977	2.4979	2.6795	2.6716	2.7353	2.7300	3.4654	3.4662	2.7514	2.7570	1.0946	1.0946
H3	2.1717	1.0940		4.9656	5.8067	3.4349	2.7399	2.7449	3.6893	3.6860	2.5214	2.5209	3.7492	3.7503	3.0965	3.1124	1.7687	1.7685
S4	2.8050	4.1448	4.9656		1.3423	1.8338	3.2113	3.2002	2.4166	2.4167	4.2101	4.2053	2.8038	2.7987	3.5613	3.5342	4.4415	4.4435
H5	3.7597	4.8458	5.8067	1.3423		2.3824	4.2903	4.3026	2.6013	2.6230	5.3472	5.3595	4.0000	4.0231	4.4019	4.4127	4.9755	4.9624
C6	1.5359	2.4650	3.4349	1.8338	2.3824		2.5220	2.5221	1.0934	1.0935	3.4754	3.4752	2.8083	2.8155	2.7576	2.7521	2.7155	2.7105
C7	1.5303	2.4977	2.7399	3.2113	4.2903	2.5220		2.5067	2.7455	3.4656	1.0940	2.7594	1.0931	2.7611	1.0945	3.4691	3.4645	2.7516
C8	1.5305	2.4979	2.7449	3.2002	4.3026	2.5221	2.5067		3.4656	2.7540	2.7539	1.0940	2.7656	1.0933	3.4693	1.0945	2.7478	3.4644
H9	2.1595	2.6795	3.6893	2.4166	2.6013	1.0934	2.7455	3.4656		1.7750	3.7359	4.3013	3.1442	3.8108	2.5279	3.7515	3.0420	2.4611
H10	2.1600	2.6716	3.6860	2.4167	2.6230	1.0935	3.4656	2.7540	1.7750		4.3014	3.7389	3.8093	3.1664	3.7513	2.5316	2.4580	3.0224
H11	2.1686	2.7353	2.5214	4.2101	5.3472	3.4754	1.0940	2.7539	3.7359	4.3014		2.5541	1.7697	3.1051	1.7705	3.7646	3.7452	3.0887
H12	2.1688	2.7300	2.5209	4.2053	5.3595	3.4752	2.7594	1.0940	4.3013	3.7389	2.5541		3.1216	1.7689	3.7660	1.7707	3.0738	3.7434
H13	2.1827	3.4654	3.7492	2.8038	4.0000	2.8083	1.0931	2.7656	3.1442	3.8093	1.7697	3.1216		2.5695	1.7668	3.7724	4.3276	3.7650
H14	2.1840	3.4662	3.7503	2.7987	4.0231	2.8155	2.7611	1.0933	3.8108	3.1664	3.1051	1.7689	2.5695		3.7724	1.7670	3.7657	4.3283
H15	2.1781	2.7514	3.0965	3.5613	4.4019	2.7576	1.0945	3.4693	2.5279	3.7513	1.7705	3.7660	1.7668	3.7724		4.3234	3.7641	2.5514
H16	2.1783	2.7570	3.1124	3.5342	4.4127	2.7521	3.4691	1.0945	3.7515	2.5316	3.7646	1.7707	3.7724	1.7670	4.3234		2.5533	3.7658
H17	2.1827	1.0946	1.7687	4.4415	4.9755	2.7155	3.4645	2.7478	3.0420	2.4580	3.7452	3.0738	4.3276	3.7657	3.7641	2.5533		1.7719
H18	2.1823	1.0946	1.7685	4.4435	4.9624	2.7105	2.7516	3.4644	2.4611	3.0224	3.0887	3.7434	3.7650	4.3283	2.5514	3.7658	1.7719

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	110.443	C1	C2	H17	111.288
C1	C2	H18	111.252	C1	C6	S4	112.393
C1	C6	H9	109.274	C1	C6	H10	109.307
C1	C7	H11	110.351	C1	C7	H13	111.527
C1	C7	H15	111.075	C1	C8	H12	110.347
C1	C8	H14	111.601	C1	C8	H16	111.066
C2	C1	C6	106.905	C2	C1	C7	109.282
C2	C1	C8	109.280	H3	C2	H17	107.826
H3	C2	H18	107.812	S4	C6	H9	108.637
S4	C6	H10	108.642	H5	S4	C6	95.961
C6	C1	C7	110.677	C6	C1	C8	110.665
C7	C1	C8	109.965	H9	C6	H10	108.511
H11	C7	H13	108.021	H11	C7	H15	107.997
H12	C8	H14	107.940	H12	C8	H16	108.007
H13	C7	H15	107.731	H14	C8	H16	107.737
H17	C2	H18	108.077

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.044
2	C	-0.476
3	H	0.164
4	S	-0.061
5	H	0.072
6	C	-0.445
7	C	-0.446
8	C	-0.445
9	H	0.192
10	H	0.192
11	H	0.158
12	H	0.158
13	H	0.173
14	H	0.173
15	H	0.159
16	H	0.159
17	H	0.159
18	H	0.159

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

	x	y	z	Total
	1.005	1.329	-0.007	1.666
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.143	-3.190	-0.039
y	-3.190	-46.547	-0.001
z	-0.039	-0.001	-49.447

Traceless
	x	y	z
x	-0.146	-3.190	-0.039
y	-3.190	2.248	-0.001
z	-0.039	-0.001	-2.102

Polar
3z²-r²	-4.205
x²-y²	-1.596
xy	-3.190
xz	-0.039
yz	-0.001

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

	x	y	z
x	13.453	0.170	-0.008
y	0.170	10.883	0.003
z	-0.008	0.003	10.928

<r²> (average value of r²) Å²

<r²>	242.153
(<r²>)^1/2	15.561

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

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

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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