CCCBDB calculation results Page

using model chemistry: B1B95/3-21G*

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 B1B95/3-21G*

Rotational Constants (cm^-1) from geometry optimized at B1B95/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at B1B95/3-21G*

	hartrees
Energy at 0K	-592.935410
Energy at 298.15K	-592.925682
Nuclear repulsion energy	318.443621

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 B1B95/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	2999	44.63
2	A	3138	2996	11.90
3	A	3136	2995	46.66
4	A	3134	2993	36.49
5	A	3132	2991	0.09
6	A	3130	2989	0.41
7	A	3127	2986	2.29
8	A	3073	2934	21.29
9	A	3060	2922	8.24
10	A	3056	2918	23.51
11	A	3052	2914	19.35
12	A	2727	2604	14.85
13	A	1571	1500	21.79
14	A	1566	1495	13.09
15	A	1563	1493	8.40
16	A	1541	1472	0.21
17	A	1539	1469	0.11
18	A	1536	1467	0.91
19	A	1521	1452	6.11
20	A	1471	1404	11.38
21	A	1447	1382	23.24
22	A	1441	1376	19.03
23	A	1335	1275	10.12
24	A	1334	1274	2.09
25	A	1297	1239	15.62
26	A	1248	1192	14.85
27	A	1179	1126	4.09
28	A	1080	1031	1.30
29	A	1080	1031	0.31
30	A	997	952	0.01
31	A	984	940	0.35
32	A	965	921	0.23
33	A	959	916	1.84
34	A	902	861	2.78
35	A	889	849	7.30
36	A	776	741	3.50
37	A	704	672	0.20
38	A	456	435	1.15
39	A	402	384	0.00
40	A	384	367	0.12
41	A	352	336	0.28
42	A	325	311	0.59
43	A	287	274	0.02
44	A	275	263	0.07
45	A	250	239	0.51
46	A	220	210	1.13
47	A	167	159	10.27
48	A	32	31	13.81

Unscaled Zero Point Vibrational Energy (zpe) 35488.9 cm^-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 33888.4 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 B1B95/3-21G*

A	B	C
0.14527	0.05773	0.05739

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

Geometric Data calculated at B1B95/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.788	-0.004	0.000
C2	2.026	0.907	-0.024
H3	2.937	0.299	-0.010
S4	-2.002	-0.071	-0.000
H5	-2.834	0.985	0.003
C6	-0.452	0.911	-0.015
C7	0.809	-0.856	1.277
C8	0.800	-0.911	-1.238
H9	-0.426	1.558	0.867
H10	-0.425	1.530	-0.918
H11	1.713	-1.474	1.297
H12	1.708	-1.522	-1.243
H13	-0.065	-1.514	1.322
H14	-0.069	-1.577	-1.244
H15	0.804	-0.215	2.165
H16	0.779	-0.309	-2.153
H17	2.034	1.523	-0.930
H18	2.036	1.567	0.850

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5378	2.1696	2.7906	3.7549	1.5415	1.5349	1.5351	2.1603	2.1607	2.1668	2.1670	2.1798	2.1807	2.1745	2.1746	2.1793	2.1791
C2	1.5378		1.0949	4.1450	4.8610	2.4782	2.5070	2.5071	2.6890	2.6825	2.7411	2.7367	3.4707	3.4712	2.7465	2.7508	1.0954	1.0954
H3	2.1696	1.0949		4.9519	5.8111	3.4432	2.7418	2.7456	3.6961	3.6932	2.5195	2.5189	3.7506	3.7514	3.0887	3.1011	1.7778	1.7777
S4	2.7906	4.1450	4.9519		1.3440	1.8346	3.1855	3.1761	2.4265	2.4264	4.1772	4.1731	2.7533	2.7481	3.5466	3.5244	4.4369	4.4391
H5	3.7549	4.8610	5.8111	1.3440		2.3834	4.2756	4.2826	2.6216	2.6359	5.3282	5.3358	3.9556	3.9706	4.3981	4.4017	4.9854	4.9770
C6	1.5415	2.4782	3.4432	1.8346	2.3834		2.5264	2.5264	1.0943	1.0943	3.4778	3.4777	2.7958	2.8012	2.7561	2.7516	2.7181	2.7143
C7	1.5349	2.5070	2.7418	3.1855	4.2756	2.5264		2.5161	2.7429	3.4687	1.0950	2.7572	1.0944	2.7649	1.0953	3.4735	3.4687	2.7496
C8	1.5351	2.5071	2.7456	3.1761	4.2826	2.5264	2.5161		3.4687	2.7498	2.7528	1.0950	2.7686	1.0945	3.4736	1.0953	2.7463	3.4687
H9	2.1603	2.6890	3.6961	2.4265	2.6216	1.0943	2.7429	3.4687		1.7844	3.7355	4.3006	3.1264	3.7964	2.5181	3.7489	3.0460	2.4617
H10	2.1607	2.6825	3.6932	2.4264	2.6359	1.0943	3.4687	2.7498	1.7844		4.3007	3.7380	3.7955	3.1442	3.7487	2.5210	2.4588	3.0303
H11	2.1668	2.7411	2.5195	4.1772	5.3282	3.4778	1.0950	2.7528	3.7355	4.3007		2.5401	1.7783	3.1048	1.7790	3.7591	3.7475	3.0906
H12	2.1670	2.7367	2.5189	4.1731	5.3358	3.4777	2.7572	1.0950	4.3006	3.7380	2.5401		3.1179	1.7779	3.7601	1.7791	3.0786	3.7461
H13	2.1798	3.4707	3.7506	2.7533	3.9556	2.7958	1.0944	2.7686	3.1264	3.7955	1.7783	3.1179		2.5664	1.7757	3.7731	4.3238	3.7585
H14	2.1807	3.4712	3.7514	2.7481	3.9706	2.8012	2.7649	1.0945	3.7964	3.1442	3.1048	1.7779	2.5664		3.7730	1.7758	3.7588	4.3244
H15	2.1745	2.7465	3.0887	3.5466	4.3981	2.7561	1.0953	3.4736	2.5181	3.7487	1.7790	3.7601	1.7757	3.7730		4.3186	3.7560	2.5336
H16	2.1746	2.7508	3.1011	3.5244	4.4017	2.7516	3.4735	1.0953	3.7489	2.5210	3.7591	1.7791	3.7731	1.7758	4.3186		2.5348	3.7573
H17	2.1793	1.0954	1.7778	4.4369	4.9854	2.7181	3.4687	2.7463	3.0460	2.4588	3.7475	3.0786	4.3238	3.7588	3.7560	2.5348		1.7808
H18	2.1791	1.0954	1.7777	4.4391	4.9770	2.7143	2.7496	3.4687	2.4617	3.0303	3.0906	3.7461	3.7585	4.3244	2.5336	3.7573	1.7808

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	109.849	C1	C2	H17	110.590
C1	C2	H18	110.572	C1	C6	S4	111.207
C1	C6	H9	108.911	C1	C6	H10	108.940
C1	C7	H11	109.828	C1	C7	H13	110.894
C1	C7	H15	110.418	C1	C8	H12	109.824
C1	C8	H14	110.941	C1	C8	H16	110.409
C2	C1	C6	107.182	C2	C1	C7	109.355
C2	C1	C8	109.348	H3	C2	H17	108.517
H3	C2	H18	108.505	S4	C6	H9	109.261
S4	C6	H10	109.259	H5	S4	C6	95.919
C6	C1	C7	110.416	C6	C1	C8	110.404
C7	C1	C8	110.079	H9	C6	H10	109.235
H11	C7	H13	108.634	H11	C7	H15	108.631
H12	C8	H14	108.586	H12	C8	H16	108.643
H13	C7	H15	108.378	H14	C8	H16	108.379
H17	C2	H18	108.751

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.240
2	C	-0.532
3	H	0.207
4	S	-0.087
5	H	0.133
6	C	-0.516
7	C	-0.542
8	C	-0.542
9	H	0.232
10	H	0.232
11	H	0.202
12	H	0.202
13	H	0.224
14	H	0.224
15	H	0.201
16	H	0.201
17	H	0.201
18	H	0.201

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

	x	y	z	Total
	1.012	1.338	-0.007	1.678
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.142	-3.144	-0.022
y	-3.144	-45.797	-0.006
z	-0.022	-0.006	-48.562

Traceless
	x	y	z
x	0.038	-3.144	-0.022
y	-3.144	2.055	-0.006
z	-0.022	-0.006	-2.093

Polar
3z²-r²	-4.185
x²-y²	-1.345
xy	-3.144
xz	-0.022
yz	-0.006

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

	x	y	z
x	11.393	-0.041	-0.009
y	-0.041	9.086	-0.000
z	-0.009	-0.000	8.432

<r²> (average value of r²) Å²

<r²>	240.731
(<r²>)^1/2	15.515

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H12S (1-Propanethiol, 2,2-dimethyl-)

using model chemistry: B1B95/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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