CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-595.930202
Energy at 298.15K	-595.943033
Nuclear repulsion energy	317.614138

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3000	43.47
2	A'	3142	2991	68.19
3	A'	3138	2987	0.06
4	A'	3081	2932	25.97
5	A'	3064	2916	14.69
6	A'	3054	2907	29.88
7	A'	2737	2605	9.67
8	A'	1527	1453	17.63
9	A'	1517	1444	12.28
10	A'	1494	1422	0.40
11	A'	1484	1413	4.39
12	A'	1440	1371	11.92
13	A'	1409	1342	12.14
14	A'	1328	1264	14.59
15	A'	1288	1226	11.31
16	A'	1233	1174	16.29
17	A'	1058	1007	0.17
18	A'	972	926	0.87
19	A'	949	903	0.79
20	A'	891	848	7.24
21	A'	788	750	3.47
22	A'	708	673	0.17
23	A'	459	436	1.69
24	A'	395	376	0.30
25	A'	321	305	0.28
26	A'	267	254	0.02
27	A'	201	191	1.65
28	A"	3149	2997	7.17
29	A"	3142	2990	38.52
30	A"	3138	2986	2.14
31	A"	3135	2984	8.99
32	A"	3059	2912	37.87
33	A"	1516	1443	7.36
34	A"	1491	1419	0.05
35	A"	1486	1414	0.19
36	A"	1413	1345	16.07
37	A"	1316	1252	0.54
38	A"	1160	1104	2.74
39	A"	1056	1005	1.01
40	A"	966	920	0.02
41	A"	953	907	0.21
42	A"	892	849	1.97
43	A"	417	397	0.01
44	A"	338	322	0.09
45	A"	275	262	0.02
46	A"	222	211	0.15
47	A"	149	142	9.19
48	A"	46	44	15.05

Unscaled Zero Point Vibrational Energy (zpe) 35206.0 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 33509.0 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 mPW1PW91/6-31+G**

A	B	C
0.14502	0.05703	0.05664

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.792	0.000
C2	-0.948	1.999	0.000
H3	-0.378	2.933	0.000
S4	0.089	-2.024	0.000
H5	-0.968	-2.851	0.000
C6	-0.884	-0.467	0.000
C7	0.877	0.842	1.255
C8	0.877	0.842	-1.255
H9	-1.523	-0.458	0.887
H10	-1.523	-0.458	-0.887
H11	1.454	1.772	1.279
H12	1.454	1.772	-1.279
H13	1.584	0.009	1.290
H14	1.584	0.009	-1.290
H15	0.269	0.800	2.164
H16	0.269	0.800	-2.164
H17	-1.592	2.001	-0.886
H18	-1.592	2.001	0.886

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5349	2.1744	2.8174	3.7698	1.5382	1.5325	1.5325	2.1612	2.1612	2.1705	2.1705	2.1879	2.1879	2.1809	2.1809	2.1861	2.1861
C2	1.5349		1.0943	4.1546	4.8504	2.4669	2.4995	2.4995	2.6752	2.6752	2.7311	2.7311	3.4696	3.4696	2.7572	2.7572	1.0948	1.0948
H3	2.1744	1.0943		4.9792	5.8146	3.4376	2.7434	2.7434	3.6880	3.6880	2.5185	2.5185	3.7508	3.7508	3.1070	3.1070	1.7680	1.7680
S4	2.8174	4.1546	4.9792		1.3426	1.8358	3.2268	3.2268	2.4161	2.4161	4.2318	4.2318	2.8337	2.8337	3.5625	3.5625	4.4507	4.4507
H5	3.7698	4.8504	5.8146	1.3426		2.3858	4.3156	4.3156	2.6117	2.6117	5.3738	5.3738	4.0444	4.0444	4.4211	4.4211	4.9716	4.9716
C6	1.5382	2.4669	3.4376	1.8358	2.3858		2.5281	2.5281	1.0937	1.0937	3.4805	3.4805	2.8248	2.8248	2.7599	2.7599	2.7160	2.7160
C7	1.5325	2.4995	2.7434	3.2268	4.3156	2.5281		2.5110	2.7551	3.4707	1.0943	2.7609	1.0932	2.7702	1.0947	3.4738	3.4676	2.7523
C8	1.5325	2.4995	2.7434	3.2268	4.3156	2.5281	2.5110		3.4707	2.7551	2.7609	1.0943	2.7702	1.0932	3.4738	1.0947	2.7523	3.4676
H9	2.1612	2.6752	3.6880	2.4161	2.6117	1.0937	2.7551	3.4707		1.7741	3.7406	4.3049	3.1678	3.8227	2.5350	3.7557	3.0325	2.4603
H10	2.1612	2.6752	3.6880	2.4161	2.6117	1.0937	3.4707	2.7551	1.7741		4.3049	3.7406	3.8227	3.1678	3.7557	2.5350	2.4603	3.0325
H11	2.1705	2.7311	2.5185	4.2318	5.3738	3.4805	1.0943	2.7609	3.7406	4.3049		2.5589	1.7681	3.1191	1.7699	3.7695	3.7438	3.0793
H12	2.1705	2.7311	2.5185	4.2318	5.3738	3.4805	2.7609	1.0943	4.3049	3.7406	2.5589		3.1191	1.7681	3.7695	1.7699	3.0793	3.7438
H13	2.1879	3.4696	3.7508	2.8337	4.0444	2.8248	1.0932	2.7702	3.1678	3.8227	1.7681	3.1191		2.5803	1.7665	3.7802	4.3345	3.7704
H14	2.1879	3.4696	3.7508	2.8337	4.0444	2.8248	2.7702	1.0932	3.8227	3.1678	3.1191	1.7681	2.5803		3.7802	1.7665	3.7704	4.3345
H15	2.1809	2.7572	3.1070	3.5625	4.4211	2.7599	1.0947	3.4738	2.5350	3.7557	1.7699	3.7695	1.7665	3.7802		4.3286	3.7690	2.5566
H16	2.1809	2.7572	3.1070	3.5625	4.4211	2.7599	3.4738	1.0947	3.7557	2.5350	3.7695	1.7699	3.7802	1.7665	4.3286		2.5566	3.7690
H17	2.1861	1.0948	1.7680	4.4507	4.9716	2.7160	3.4676	2.7523	3.0325	2.4603	3.7438	3.0793	4.3345	3.7704	3.7690	2.5566		1.7717
H18	2.1861	1.0948	1.7680	4.4507	4.9716	2.7160	2.7523	3.4676	2.4603	3.0325	3.0793	3.7438	3.7704	4.3345	2.5566	3.7690	1.7717

picture of 1-Propanethiol, 2,2-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	110.465	C1	C2	H17	111.367
C1	C2	H18	111.367	C1	C6	S4	112.940
C1	C6	H9	109.243	C1	C6	H10	109.243
C1	C7	H11	110.325	C1	C7	H13	111.780
C1	C7	H15	111.125	C1	C8	H12	110.325
C1	C8	H14	111.780	C1	C8	H16	111.125
C2	C1	C6	106.785	C2	C1	C7	109.147
C2	C1	C8	109.147	H3	C2	H17	107.731
H3	C2	H18	107.731	S4	C6	H9	108.458
S4	C6	H10	108.458	H5	S4	C6	96.045
C6	C1	C7	110.833	C6	C1	C8	110.833
C7	C1	C8	110.015	H9	C6	H10	108.400
H11	C7	H13	107.861	H11	C7	H15	107.909
H12	C8	H14	107.861	H12	C8	H16	107.909
H13	C7	H15	107.686	H14	C8	H16	107.686
H17	C2	H18	108.024

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.346
2	C	-0.568
3	H	0.171
4	S	-0.093
5	H	0.074
6	C	-0.521
7	C	-0.574
8	C	-0.574
9	H	0.197
10	H	0.197
11	H	0.164
12	H	0.164
13	H	0.178
14	H	0.178
15	H	0.164
16	H	0.164
17	H	0.165
18	H	0.165

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

	x	y	z	Total
	-1.367	1.026	0.000	1.709
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.512	3.286	0.000
y	3.286	-48.092	0.000
z	0.000	0.000	-49.407

Traceless
	x	y	z
x	2.237	3.286	0.000
y	3.286	-0.133	0.000
z	0.000	0.000	-2.104

Polar
3z²-r²	-4.209
x²-y²	1.580
xy	3.286
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	243.456
(<r²>)^1/2	15.603

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

	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: mPW1PW91/6-31+G**

States and conformations

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