CCCBDB calculation results Page

using model chemistry: B1B95/6-31G(2df,p)

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(2df,p)

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at B1B95/6-31G(2df,p)

	hartrees
Energy at 0K	-595.877179
Energy at 298.15K	-595.867386
Nuclear repulsion energy	318.903422

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3006	42.78
2	A	3137	3004	7.47
3	A	3132	2999	56.46
4	A	3129	2997	38.73
5	A	3129	2996	0.32
6	A	3127	2995	6.18
7	A	3124	2991	1.23
8	A	3066	2936	23.22
9	A	3051	2922	9.82
10	A	3047	2918	28.13
11	A	3043	2915	23.56
12	A	2721	2606	4.30
13	A	1509	1445	12.43
14	A	1502	1438	6.65
15	A	1501	1437	3.78
16	A	1478	1415	0.15
17	A	1475	1412	0.34
18	A	1471	1409	0.36
19	A	1466	1404	3.81
20	A	1421	1360	7.23
21	A	1396	1337	10.55
22	A	1390	1332	6.61
23	A	1301	1246	0.76
24	A	1300	1245	9.41
25	A	1276	1222	11.05
26	A	1218	1166	17.95
27	A	1140	1092	2.16
28	A	1046	1002	0.11
29	A	1045	1001	0.79
30	A	961	920	0.87
31	A	955	915	0.03
32	A	945	905	0.55
33	A	943	903	0.28
34	A	882	844	3.35
35	A	881	844	3.50
36	A	784	751	3.21
37	A	705	675	0.13
38	A	448	429	1.50
39	A	395	378	0.02
40	A	377	361	0.26
41	A	337	322	0.23
42	A	314	301	0.35
43	A	271	259	0.03
44	A	265	254	0.07
45	A	232	222	1.05
46	A	209	200	1.15
47	A	178	171	11.09
48	A	73	70	6.79

Unscaled Zero Point Vibrational Energy (zpe) 34964.4 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 33485.4 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 B1B95/6-31G(2df,p)

A	B	C
0.14583	0.05774	0.05734

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

Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.788	-0.005	0.000
C2	2.006	0.923	-0.012
H3	2.930	0.340	-0.005
S4	-2.007	-0.073	-0.000
H5	-2.830	0.985	0.004
C6	-0.457	0.893	-0.007
C7	0.823	-0.867	1.262
C8	0.818	-0.895	-1.242
H9	-0.446	1.537	0.875
H10	-0.445	1.523	-0.899
H11	1.739	-1.463	1.290
H12	1.737	-1.487	-1.263
H13	-0.026	-1.554	1.301
H14	-0.028	-1.586	-1.260
H15	0.794	-0.249	2.163
H16	0.780	-0.297	-2.156
H17	2.014	1.554	-0.906
H18	2.014	1.577	0.864

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5309	2.1700	2.7955	3.7511	1.5343	1.5287	1.5288	2.1596	2.1597	2.1668	2.1667	2.1803	2.1808	2.1762	2.1762	2.1803	2.1801
C2	1.5309		1.0932	4.1343	4.8364	2.4624	2.4957	2.4957	2.6783	2.6745	2.7314	2.7289	3.4624	3.4626	2.7518	2.7541	1.0937	1.0937
H3	2.1700	1.0932		4.9544	5.7967	3.4317	2.7392	2.7421	3.6884	3.6870	2.5191	2.5196	3.7460	3.7469	3.0998	3.1077	1.7676	1.7675
S4	2.7955	4.1343	4.9544		1.3406	1.8265	3.1984	3.1933	2.4074	2.4075	4.1986	4.1963	2.7940	2.7914	3.5429	3.5307	4.4312	4.4318
H5	3.7511	4.8364	5.7967	1.3406		2.3756	4.2846	4.2892	2.5981	2.6068	5.3409	5.3455	3.9984	4.0074	4.3950	4.3983	4.9621	4.9561
C6	1.5343	2.4624	3.4317	1.8265	2.3756		2.5190	2.5191	1.0924	1.0924	3.4718	3.4717	2.8073	2.8103	2.7523	2.7499	2.7110	2.7081
C7	1.5287	2.4957	2.7392	3.1984	4.2846	2.5190		2.5037	2.7462	3.4632	1.0932	2.7556	1.0925	2.7568	1.0936	3.4655	3.4613	2.7487
C8	1.5288	2.4957	2.7421	3.1933	4.2892	2.5191	2.5037		3.4632	2.7502	2.7533	1.0932	2.7588	1.0925	3.4656	1.0936	2.7462	3.4612
H9	2.1596	2.6783	3.6884	2.4074	2.5981	1.0924	2.7462	3.4632		1.7739	3.7346	4.2990	3.1482	3.8062	2.5268	3.7486	3.0369	2.4605
H10	2.1597	2.6745	3.6870	2.4075	2.6068	1.0924	3.4632	2.7502	1.7739		4.2991	3.7361	3.8058	3.1582	3.7483	2.5287	2.4596	3.0267
H11	2.1668	2.7314	2.5191	4.1986	5.3409	3.4718	1.0932	2.7533	3.7346	4.2991		2.5531	1.7679	3.1051	1.7693	3.7624	3.7414	3.0823
H12	2.1667	2.7289	2.5196	4.1963	5.3455	3.4717	2.7556	1.0932	4.2990	3.7361	2.5531		3.1122	1.7676	3.7629	1.7694	3.0746	3.7409
H13	2.1803	3.4624	3.7460	2.7940	3.9984	2.8073	1.0925	2.7588	3.1482	3.8058	1.7679	3.1122		2.5611	1.7661	3.7658	4.3231	3.7629
H14	2.1808	3.4626	3.7469	2.7914	4.0074	2.8103	2.7568	1.0925	3.8062	3.1582	3.1051	1.7676	2.5611		3.7657	1.7662	3.7624	4.3234
H15	2.1762	2.7518	3.0998	3.5429	4.3950	2.7523	1.0936	3.4656	2.5268	3.7483	1.7693	3.7629	1.7661	3.7657		4.3192	3.7622	2.5516
H16	2.1762	2.7541	3.1077	3.5307	4.3983	2.7499	3.4655	1.0936	3.7486	2.5287	3.7624	1.7694	3.7658	1.7662	4.3192		2.5514	3.7625
H17	2.1803	1.0937	1.7676	4.4312	4.9621	2.7110	3.4613	2.7462	3.0369	2.4596	3.7414	3.0746	4.3231	3.7624	3.7622	2.5514		1.7701
H18	2.1801	1.0937	1.7675	4.4318	4.9561	2.7081	2.7487	3.4612	2.4605	3.0267	3.0823	3.7409	3.7629	4.3234	2.5516	3.7625	1.7701

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	110.461	C1	C2	H17	111.251
C1	C2	H18	111.239	C1	C6	S4	112.279
C1	C6	H9	109.450	C1	C6	H10	109.463
C1	C7	H11	110.361	C1	C7	H13	111.490
C1	C7	H15	111.089	C1	C8	H12	110.353
C1	C8	H14	111.518	C1	C8	H16	111.083
C2	C1	C6	106.901	C2	C1	C7	109.315
C2	C1	C8	109.311	H3	C2	H17	107.856
H3	C2	H18	107.852	S4	C6	H9	108.497
S4	C6	H10	108.510	H5	S4	C6	95.979
C6	C1	C7	110.653	C6	C1	C8	110.651
C7	C1	C8	109.945	H9	C6	H10	108.565
H11	C7	H13	107.971	H11	C7	H15	108.010
H12	C8	H14	107.941	H12	C8	H16	108.021
H13	C7	H15	107.782	H14	C8	H16	107.786
H17	C2	H18	108.040

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.155
2	C	-0.412
3	H	0.126
4	S	-0.290
5	H	0.165
6	C	-0.220
7	C	-0.408
8	C	-0.408
9	H	0.136
10	H	0.136
11	H	0.121
12	H	0.121
13	H	0.145
14	H	0.145
15	H	0.122
16	H	0.122
17	H	0.122
18	H	0.122

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

	x	y	z	Total
	1.060	1.247	-0.002	1.636
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.271	-3.009	-0.016
y	-3.009	-45.450	0.002
z	-0.016	0.002	-48.269

Traceless
	x	y	z
x	-0.411	-3.009	-0.016
y	-3.009	2.319	0.002
z	-0.016	0.002	-1.908

Polar
3z²-r²	-3.816
x²-y²	-1.821
xy	-3.009
xz	-0.016
yz	0.002

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

	x	y	z
x	12.520	0.056	-0.003
y	0.056	10.036	0.001
z	-0.003	0.001	9.733

<r²> (average value of r²) Å²

<r²>	240.587
(<r²>)^1/2	15.511

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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