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	-595.932317
Energy at 298.15K	-595.922564
Nuclear repulsion energy	318.859168

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	3126	3001	50.59
2	A	3124	2999	10.04
3	A	3119	2995	33.43
4	A	3118	2994	68.75
5	A	3115	2990	0.27
6	A	3114	2990	8.89
7	A	3111	2987	12.71
8	A	3061	2939	28.07
9	A	3044	2922	11.32
10	A	3040	2918	33.40
11	A	3035	2914	26.22
12	A	2712	2604	4.66
13	A	1512	1452	16.75
14	A	1505	1445	7.74
15	A	1504	1444	6.59
16	A	1481	1422	0.64
17	A	1479	1420	0.31
18	A	1474	1415	0.40
19	A	1469	1410	4.46
20	A	1423	1366	9.55
21	A	1399	1344	14.68
22	A	1393	1338	10.43
23	A	1313	1260	14.81
24	A	1306	1254	0.23
25	A	1277	1226	10.16
26	A	1223	1175	17.43
27	A	1149	1103	4.26
28	A	1049	1008	1.97
29	A	1045	1004	0.19
30	A	962	924	1.05
31	A	957	919	0.04
32	A	945	908	0.82
33	A	943	905	0.30
34	A	887	852	3.13
35	A	881	846	6.00
36	A	780	749	3.74
37	A	705	677	0.20
38	A	451	433	2.12
39	A	398	382	0.01
40	A	378	363	0.41
41	A	341	327	0.41
42	A	316	304	0.36
43	A	273	262	0.10
44	A	265	255	0.02
45	A	234	225	1.52
46	A	210	201	1.16
47	A	174	168	16.00
48	A	74	71	8.34

Unscaled Zero Point Vibrational Energy (zpe) 34947.6 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 33553.2 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
0.14599	0.05768	0.05729

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	0.789	-0.005	0.000
C2	2.009	0.919	-0.019
H3	2.931	0.334	-0.007
S4	-2.009	-0.073	-0.000
H5	-2.830	0.990	0.004
C6	-0.452	0.895	-0.012
C7	0.822	-0.859	1.267
C8	0.815	-0.903	-1.236
H9	-0.439	1.541	0.867
H10	-0.438	1.518	-0.908
H11	1.737	-1.454	1.299
H12	1.734	-1.493	-1.257
H13	-0.027	-1.543	1.310
H14	-0.030	-1.593	-1.248
H15	0.793	-0.233	2.162
H16	0.774	-0.309	-2.153
H17	2.019	1.542	-0.917
H18	2.019	1.579	0.852

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5302	2.1680	2.7989	3.7533	1.5330	1.5281	1.5283	2.1563	2.1565	2.1652	2.1653	2.1791	2.1798	2.1742	2.1742	2.1785	2.1782
C2	1.5302		1.0923	4.1384	4.8392	2.4609	2.4947	2.4948	2.6766	2.6715	2.7288	2.7253	3.4604	3.4608	2.7506	2.7540	1.0928	1.0929
H3	2.1680	1.0923		4.9563	5.7979	3.4290	2.7368	2.7411	3.6847	3.6831	2.5153	2.5163	3.7424	3.7438	3.0978	3.1096	1.7666	1.7665
S4	2.7989	4.1384	4.9563		1.3430	1.8331	3.1999	3.1926	2.4128	2.4128	4.1990	4.1959	2.7936	2.7901	3.5431	3.5256	4.4351	4.4357
H5	3.7533	4.8392	5.7979	1.3430		2.3798	4.2838	4.2906	2.6009	2.6134	5.3397	5.3466	3.9967	4.0101	4.3908	4.3959	4.9661	4.9571
C6	1.5330	2.4609	3.4290	1.8331	2.3798		2.5171	2.5171	1.0913	1.0912	3.4688	3.4686	2.8055	2.8099	2.7480	2.7445	2.7097	2.7053
C7	1.5281	2.4947	2.7368	3.1999	4.2838	2.5171		2.5035	2.7405	3.4596	1.0923	2.7572	1.0914	2.7548	1.0928	3.4638	3.4592	2.7471
C8	1.5283	2.4948	2.7411	3.1926	4.2906	2.5171	2.5035		3.4597	2.7460	2.7538	1.0923	2.7577	1.0915	3.4639	1.0928	2.7434	3.4592
H9	2.1563	2.6766	3.6847	2.4128	2.6009	1.0913	2.7405	3.4597		1.7751	3.7277	4.2942	3.1423	3.8031	2.5185	3.7431	3.0371	2.4579
H10	2.1565	2.6715	3.6831	2.4128	2.6134	1.0912	3.4596	2.7460	1.7751		4.2943	3.7297	3.8023	3.1565	3.7429	2.5212	2.4572	3.0227
H11	2.1652	2.7288	2.5153	4.1990	5.3397	3.4688	1.0923	2.7538	3.7277	4.2943		2.5563	1.7670	3.1032	1.7686	3.7626	3.7377	3.0790
H12	2.1653	2.7253	2.5163	4.1959	5.3466	3.4686	2.7572	1.0923	4.2942	3.7297	2.5563		3.1136	1.7666	3.7634	1.7687	3.0676	3.7372
H13	2.1791	3.4604	3.7424	2.7936	3.9967	2.8055	1.0914	2.7577	3.1423	3.8023	1.7670	3.1136		2.5587	1.7644	3.7624	4.3201	3.7603
H14	2.1798	3.4608	3.7438	2.7901	4.0101	2.8099	2.7548	1.0915	3.8031	3.1565	3.1032	1.7666	2.5587		3.7624	1.7646	3.7597	4.3205
H15	2.1742	2.7506	3.0978	3.5431	4.3908	2.7480	1.0928	3.4639	2.5185	3.7429	1.7686	3.7634	1.7644	3.7624		4.3156	3.7599	2.5501
H16	2.1742	2.7540	3.1096	3.5256	4.3959	2.7445	3.4638	1.0928	3.7431	2.5212	3.7626	1.7687	3.7624	1.7646	4.3156		2.5499	3.7604
H17	2.1785	1.0928	1.7666	4.4351	4.9661	2.7097	3.4592	2.7434	3.0371	2.4572	3.7377	3.0676	4.3201	3.7597	3.7599	2.5499		1.7695
H18	2.1782	1.0929	1.7665	4.4357	4.9571	2.7053	2.7471	3.4592	2.4579	3.0227	3.0790	3.7372	3.7603	4.3205	2.5501	3.7604	1.7695

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	110.414	C1	C2	H17	111.211
C1	C2	H18	111.193	C1	C6	S4	112.197
C1	C6	H9	109.346	C1	C6	H10	109.370
C1	C7	H11	110.331	C1	C7	H13	111.489
C1	C7	H15	111.014	C1	C8	H12	110.325
C1	C8	H14	111.530	C1	C8	H16	111.006
C2	C1	C6	106.911	C2	C1	C7	109.319
C2	C1	C8	109.317	H3	C2	H17	107.893
H3	C2	H18	107.885	S4	C6	H9	108.510
S4	C6	H10	108.512	H5	S4	C6	95.820
C6	C1	C7	110.622	C6	C1	C8	110.619
C7	C1	C8	109.988	H9	C6	H10	108.845
H11	C7	H13	108.034	H11	C7	H15	108.075
H12	C8	H14	107.990	H12	C8	H16	108.084
H13	C7	H15	107.767	H14	C8	H16	107.772
H17	C2	H18	108.111

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.337
2	C	-0.281
3	H	0.128
4	S	-0.054
5	H	0.080
6	C	-0.367
7	C	-0.271
8	C	-0.272
9	H	0.172
10	H	0.172
11	H	0.123
12	H	0.123
13	H	0.144
14	H	0.143
15	H	0.123
16	H	0.124
17	H	0.124
18	H	0.124

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

	x	y	z	Total
	1.028	1.289	-0.003	1.649
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.016	-3.136	-0.026
y	-3.136	-46.425	-0.002
z	-0.026	-0.002	-49.392

Traceless
	x	y	z
x	-0.108	-3.136	-0.026
y	-3.136	2.279	-0.002
z	-0.026	-0.002	-2.171

Polar
3z²-r²	-4.342
x²-y²	-1.591
xy	-3.136
xz	-0.026
yz	-0.002

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

	x	y	z
x	13.193	0.115	-0.006
y	0.115	10.649	-0.002
z	-0.006	-0.002	9.894

<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-)