CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31G(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 mPW1PW91/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-595.936775
Energy at 298.15K	-595.926867
Nuclear repulsion energy	318.120551

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3004	34.40
2	A	3142	3000	14.76
3	A	3138	2995	54.90
4	A	3136	2994	38.79
5	A	3133	2991	1.22
6	A	3131	2989	0.54
7	A	3130	2988	3.72
8	A	3074	2935	22.35
9	A	3058	2920	10.04
10	A	3053	2915	27.78
11	A	3050	2912	22.40
12	A	2730	2606	3.99
13	A	1518	1450	10.53
14	A	1509	1441	7.99
15	A	1507	1438	5.56
16	A	1485	1418	0.03
17	A	1483	1415	0.00
18	A	1478	1411	0.33
19	A	1473	1406	3.67
20	A	1431	1366	8.53
21	A	1404	1340	11.28
22	A	1399	1335	7.94
23	A	1311	1251	10.10
24	A	1309	1250	0.94
25	A	1285	1227	12.42
26	A	1226	1171	17.58
27	A	1149	1097	2.42
28	A	1055	1007	0.13
29	A	1049	1001	0.69
30	A	968	925	0.90
31	A	960	917	0.02
32	A	949	906	0.35
33	A	947	904	0.75
34	A	889	848	5.41
35	A	881	841	2.42
36	A	788	752	3.27
37	A	707	675	0.14
38	A	452	432	1.21
39	A	406	388	0.00
40	A	388	370	0.19
41	A	331	316	0.10
42	A	315	301	0.31
43	A	272	260	0.01
44	A	261	249	0.06
45	A	216	207	0.12
46	A	199	190	1.39
47	A	151	145	8.39
48	A	49	47	11.93

Unscaled Zero Point Vibrational Energy (zpe) 35059.3 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 33471.1 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.14527	0.05729	0.05690

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.790	-0.005	0.001
C2	2.003	0.930	-0.084
H3	2.933	0.356	-0.036
S4	-2.018	-0.076	-0.002
H5	-2.839	0.984	0.026
C6	-0.462	0.885	-0.059
C7	0.845	-0.780	1.321
C8	0.822	-0.979	-1.180
H9	-0.456	1.578	0.786
H10	-0.451	1.466	-0.984
H11	1.759	-1.378	1.372
H12	1.749	-1.559	-1.171
H13	-0.007	-1.456	1.428
H14	-0.013	-1.685	-1.147
H15	0.840	-0.099	2.178
H16	0.768	-0.445	-2.134
H17	2.006	1.494	-1.022
H18	2.010	1.647	0.742

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5337	2.1733	2.8085	3.7611	1.5369	1.5310	1.5314	2.1616	2.1622	2.1690	2.1698	2.1854	2.1871	2.1791	2.1799	2.1846	2.1836
C2	1.5337		1.0937	4.1451	4.8430	2.4652	2.4973	2.4981	2.6873	2.6679	2.7401	2.7274	3.4665	3.4679	2.7435	2.7596	1.0942	1.0942
H3	2.1733	1.0937		4.9693	5.8058	3.4356	2.7367	2.7477	3.6946	3.6851	2.5237	2.5213	3.7506	3.7517	3.0799	3.1192	1.7678	1.7672
S4	2.8085	4.1451	4.9693		1.3410	1.8292	3.2307	3.2040	2.4068	2.4080	4.2245	4.2137	2.8271	2.8143	3.5939	3.5274	4.4380	4.4436
H5	3.7611	4.8430	5.8058	1.3410		2.3804	4.2842	4.3251	2.5703	2.6373	5.3413	5.3803	3.9923	4.0602	4.3972	4.4403	4.9831	4.9461
C6	1.5369	2.4652	3.4356	1.8292	2.3804		2.5259	2.5253	1.0927	1.0929	3.4786	3.4777	2.8100	2.8260	2.7687	2.7541	2.7184	2.7082
C7	1.5310	2.4973	2.7367	3.2307	4.2842	2.5259		2.5089	2.7448	3.4691	1.0938	2.7628	1.0926	2.7646	1.0942	3.4714	3.4648	2.7537
C8	1.5314	2.4981	2.7477	3.2040	4.3251	2.5253	2.5089		3.4689	2.7636	2.7484	1.0938	2.7781	1.0930	3.4712	1.0942	2.7467	3.4648
H9	2.1616	2.6873	3.6946	2.4068	2.5703	1.0927	2.7448	3.4689		1.7735	3.7397	4.3044	3.1329	3.8176	2.5354	3.7567	3.0556	2.4675
H10	2.1622	2.6679	3.6851	2.4080	2.6373	1.0929	3.4691	2.7636	1.7735		4.3043	3.7451	3.8151	3.1855	3.7569	2.5418	2.4574	3.0114
H11	2.1690	2.7401	2.5237	4.2245	5.3413	3.4786	1.0938	2.7484	3.7397	4.3043		2.5499	1.7681	3.0951	1.7686	3.7611	3.7473	3.1007
H12	2.1698	2.7274	2.5213	4.2137	5.3803	3.4777	2.7628	1.0938	4.3044	3.7451	2.5499		3.1385	1.7664	3.7643	1.7691	3.0671	3.7425
H13	2.1854	3.4665	3.7506	2.8271	3.9923	2.8100	1.0926	2.7781	3.1329	3.8151	1.7681	3.1385		2.5855	1.7659	3.7828	4.3307	3.7640
H14	2.1871	3.4679	3.7517	2.8143	4.0602	2.8260	2.7646	1.0930	3.8176	3.1855	3.0951	1.7664	2.5855		3.7806	1.7662	3.7676	4.3314
H15	2.1791	2.7435	3.0799	3.5939	4.3972	2.7687	1.0942	3.4712	2.5354	3.7569	1.7686	3.7643	1.7659	3.7806		4.3258	3.7596	2.5458
H16	2.1799	2.7596	3.1192	3.5274	4.4403	2.7541	3.4714	1.0942	3.7567	2.5418	3.7611	1.7691	3.7828	1.7662	4.3258		2.5552	3.7670
H17	2.1846	1.0942	1.7678	4.4380	4.9831	2.7184	3.4648	2.7467	3.0556	2.4574	3.7473	3.0671	4.3307	3.7676	3.7596	2.5552		1.7704
H18	2.1836	1.0942	1.7672	4.4436	4.9461	2.7082	2.7537	3.4648	2.4675	3.0114	3.1007	3.7425	3.7640	4.3314	2.5458	3.7670	1.7704

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	110.502	C1	C2	H17	111.372
C1	C2	H18	111.286	C1	C6	S4	112.807
C1	C6	H9	109.414	C1	C6	H10	109.453
C1	C7	H11	110.341	C1	C7	H13	111.722
C1	C7	H15	111.118	C1	C8	H12	110.371
C1	C8	H14	111.799	C1	C8	H16	111.152
C2	C1	C6	106.804	C2	C1	C7	109.150
C2	C1	C8	109.173	H3	C2	H17	107.799
H3	C2	H18	107.738	S4	C6	H9	108.257
S4	C6	H10	108.340	H5	S4	C6	96.107
C6	C1	C7	110.841	C6	C1	C8	110.778
C7	C1	C8	110.016	H9	C6	H10	108.471
H11	C7	H13	107.939	H11	C7	H15	107.863
H12	C8	H14	107.748	H12	C8	H16	107.901
H13	C7	H15	107.705	H14	C8	H16	107.708
H17	C2	H18	107.990

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.144
2	C	-0.458
3	H	0.143
4	S	-0.293
5	H	0.174
6	C	-0.258
7	C	-0.454
8	C	-0.456
9	H	0.153
10	H	0.153
11	H	0.137
12	H	0.138
13	H	0.162
14	H	0.161
15	H	0.137
16	H	0.139
17	H	0.139
18	H	0.139

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

	x	y	z	Total
	1.091	1.279	-0.018	1.681
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.290	-3.103	-0.115
y	-3.103	-45.386	0.003
z	-0.115	0.003	-48.248

Traceless
	x	y	z
x	-0.473	-3.103	-0.115
y	-3.103	2.383	0.003
z	-0.115	0.003	-1.910

Polar
3z²-r²	-3.819
x²-y²	-1.904
xy	-3.103
xz	-0.115
yz	0.003

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

	x	y	z
x	12.455	0.068	-0.027
y	0.068	9.993	0.002
z	-0.027	0.002	9.699

<r²> (average value of r²) Å²

<r²>	242.000
(<r²>)^1/2	15.556

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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