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	-595.779275
Energy at 298.15K	-595.769601
Nuclear repulsion energy	315.773472

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	3165	3018	22.28
2	A	3158	3012	44.34
3	A	3156	3010	3.85
4	A	3146	3000	68.25
5	A	3142	2996	3.02
6	A	3141	2996	26.77
7	A	3138	2993	11.79
8	A	3095	2951	23.41
9	A	3061	2919	12.34
10	A	3057	2916	37.06
11	A	3052	2910	29.33
12	A	2554	2436	50.91
13	A	1556	1484	22.85
14	A	1549	1477	9.21
15	A	1549	1477	6.84
16	A	1528	1457	0.88
17	A	1528	1457	0.61
18	A	1521	1451	0.98
19	A	1511	1441	5.18
20	A	1468	1400	10.44
21	A	1447	1380	18.84
22	A	1440	1373	14.29
23	A	1335	1273	17.22
24	A	1334	1273	2.09
25	A	1310	1250	12.83
26	A	1250	1192	18.13
27	A	1168	1114	2.78
28	A	1076	1027	0.92
29	A	1070	1020	0.31
30	A	992	946	0.00
31	A	974	929	1.18
32	A	966	921	0.29
33	A	959	914	3.59
34	A	903	861	2.12
35	A	861	821	9.36
36	A	764	729	7.55
37	A	693	661	1.18
38	A	461	440	2.54
39	A	408	389	0.01
40	A	388	370	0.23
41	A	350	334	0.44
42	A	319	304	1.10
43	A	275	262	0.05
44	A	270	258	0.11
45	A	238	227	1.29
46	A	212	202	2.06
47	A	182	173	21.77
48	A	84	81	10.09

Unscaled Zero Point Vibrational Energy (zpe) 35401.2 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 33762.1 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
0.14469	0.05622	0.05583

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	0.803	-0.005	0.000
C2	2.040	0.911	-0.006
H3	2.955	0.310	-0.001
S4	-2.045	-0.073	-0.000
H5	-2.879	1.017	0.001
C6	-0.426	0.914	-0.004
C7	0.824	-0.878	1.263
C8	0.822	-0.893	-1.253
H9	-0.422	1.549	0.885
H10	-0.421	1.542	-0.898
H11	1.732	-1.490	1.284
H12	1.732	-1.502	-1.271
H13	-0.040	-1.547	1.296
H14	-0.040	-1.565	-1.275
H15	0.808	-0.259	2.166
H16	0.800	-0.284	-2.163
H17	2.057	1.545	-0.899
H18	2.055	1.559	0.876

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5395	2.1748	2.8493	3.8218	1.5352	1.5352	1.5352	2.1681	2.1682	2.1715	2.1715	2.1833	2.1836	2.1808	2.1808	2.1870	2.1870
C2	1.5395		1.0946	4.2023	4.9206	2.4663	2.5082	2.5081	2.6951	2.6933	2.7431	2.7412	3.4736	3.4737	2.7583	2.7599	1.0952	1.0952
H3	2.1748	1.0946		5.0149	5.8770	3.4347	2.7474	2.7501	3.7045	3.7047	2.5270	2.5279	3.7551	3.7562	3.1033	3.1100	1.7721	1.7720
S4	2.8493	4.2023	5.0149		1.3726	1.8964	3.2369	3.2344	2.4599	2.4599	4.2339	4.2332	2.8057	2.8051	3.5870	3.5799	4.5000	4.4995
H5	3.8218	4.9206	5.8770	1.3726		2.4553	4.3476	4.3496	2.6654	2.6692	5.4034	5.4057	4.0387	4.0438	4.4621	4.4622	5.0448	5.0406
C6	1.5352	2.4663	3.4347	1.8964	2.4553		2.5261	2.5263	1.0927	1.0926	3.4780	3.4780	2.8099	2.8122	2.7583	2.7567	2.7134	2.7105
C7	1.5352	2.5082	2.7474	3.2369	4.3476	2.5261		2.5154	2.7545	3.4756	1.0947	2.7624	1.0935	2.7672	1.0951	3.4768	3.4735	2.7580
C8	1.5352	2.5081	2.7501	3.2344	4.3496	2.5263	2.5154		3.4757	2.7567	2.7606	1.0947	2.7687	1.0935	3.4769	1.0951	2.7552	3.4735
H9	2.1681	2.6951	3.7045	2.4599	2.6654	1.0927	2.7545	3.4757		1.7838	3.7460	4.3119	3.1463	3.8088	2.5341	3.7609	3.0539	2.4768
H10	2.1682	2.6933	3.7047	2.4599	2.6692	1.0926	3.4756	2.7567	1.7838		4.3120	3.7466	3.8079	3.1524	3.7611	2.5348	2.4780	3.0468
H11	2.1715	2.7431	2.5270	4.2339	5.4034	3.4780	1.0947	2.7606	3.7460	4.3120		2.5552	1.7734	3.1139	1.7736	3.7690	3.7527	3.0931
H12	2.1715	2.7412	2.5279	4.2332	5.4057	3.4780	2.7624	1.0947	4.3119	3.7466	2.5552		3.1192	1.7733	3.7694	1.7737	3.0862	3.7527
H13	2.1833	3.4736	3.7551	2.8057	4.0387	2.8099	1.0935	2.7687	3.1463	3.8079	1.7734	3.1192		2.5705	1.7705	3.7766	4.3330	3.7704
H14	2.1836	3.4737	3.7562	2.8051	4.0438	2.8122	2.7672	1.0935	3.8088	3.1524	3.1139	1.7733	2.5705		3.7765	1.7705	3.7693	4.3332
H15	2.1808	2.7583	3.1033	3.5870	4.4621	2.7583	1.0951	3.4769	2.5341	3.7611	1.7736	3.7694	1.7705	3.7765		4.3289	3.7698	2.5549
H16	2.1808	2.7599	3.1100	3.5799	4.4622	2.7567	3.4768	1.0951	3.7609	2.5348	3.7690	1.7737	3.7766	1.7705	4.3289		2.5537	3.7695
H17	2.1870	1.0952	1.7721	4.5000	5.0448	2.7134	3.4735	2.7552	3.0539	2.4780	3.7527	3.0862	4.3330	3.7693	3.7698	2.5537		1.7755
H18	2.1870	1.0952	1.7720	4.4995	5.0406	2.7105	2.7580	3.4735	2.4768	3.0468	3.0931	3.7527	3.7704	4.3332	2.5549	3.7695	1.7755

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	110.155	C1	C2	H17	111.095
C1	C2	H18	111.093	C1	C6	S4	111.829
C1	C6	H9	110.040	C1	C6	H10	110.054
C1	C7	H11	110.192	C1	C7	H13	111.203
C1	C7	H15	110.903	C1	C8	H12	110.187
C1	C8	H14	111.221	C1	C8	H16	110.899
C2	C1	C6	106.668	C2	C1	C7	109.324
C2	C1	C8	109.318	H3	C2	H17	108.041
H3	C2	H18	108.038	S4	C6	H9	107.713
S4	C6	H10	107.712	H5	S4	C6	96.045
C6	C1	C7	110.716	C6	C1	C8	110.724
C7	C1	C8	110.018	H9	C6	H10	109.418
H11	C7	H13	108.277	H11	C7	H15	108.177
H12	C8	H14	108.263	H12	C8	H16	108.183
H13	C7	H15	107.984	H14	C8	H16	107.983
H17	C2	H18	108.307

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.047
2	C	-0.426
3	H	0.157
4	S	0.006
5	H	0.052
6	C	-0.505
7	C	-0.426
8	C	-0.426
9	H	0.188
10	H	0.188
11	H	0.148
12	H	0.148
13	H	0.176
14	H	0.175
15	H	0.147
16	H	0.147
17	H	0.149
18	H	0.149

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

	x	y	z	Total
	1.146	1.617	-0.002	1.982
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.633	-3.726	-0.006
y	-3.726	-45.932	-0.002
z	-0.006	-0.002	-48.700

Traceless
	x	y	z
x	-0.316	-3.726	-0.006
y	-3.726	2.234	-0.002
z	-0.006	-0.002	-1.918

Polar
3z²-r²	-3.836
x²-y²	-1.701
xy	-3.726
xz	-0.006
yz	-0.002

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

	x	y	z
x	12.149	-0.016	-0.003
y	-0.016	9.562	0.000
z	-0.003	0.000	8.782

<r²> (average value of r²) Å²

<r²>	245.505
(<r²>)^1/2	15.669

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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-)