CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-595.907848
Energy at 298.15K	-595.920688
Nuclear repulsion energy	317.646891

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*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	2996	44.18
2	A'	3150	2987	66.21
3	A'	3145	2982	0.05
4	A'	3088	2929	26.39
5	A'	3074	2915	12.02
6	A'	3064	2906	23.51
7	A'	2736	2595	21.77
8	A'	1550	1470	13.26
9	A'	1542	1462	9.45
10	A'	1519	1440	0.25
11	A'	1509	1431	4.84
12	A'	1462	1387	8.96
13	A'	1432	1358	8.64
14	A'	1343	1274	17.55
15	A'	1302	1234	12.47
16	A'	1246	1182	16.86
17	A'	1069	1014	0.15
18	A'	981	930	1.01
19	A'	956	907	1.14
20	A'	898	851	7.04
21	A'	791	750	3.50
22	A'	710	674	0.29
23	A'	458	434	1.51
24	A'	394	373	0.22
25	A'	321	304	0.36
26	A'	269	255	0.03
27	A'	202	192	1.66
28	A"	3156	2993	8.19
29	A"	3148	2985	48.32
30	A"	3144	2981	0.19
31	A"	3140	2978	3.96
32	A"	3069	2910	30.76
33	A"	1540	1461	5.87
34	A"	1516	1438	0.00
35	A"	1512	1433	0.29
36	A"	1436	1361	12.53
37	A"	1330	1261	0.83
38	A"	1173	1112	3.22
39	A"	1068	1013	0.81
40	A"	977	926	0.01
41	A"	962	912	0.40
42	A"	900	853	2.14
43	A"	416	394	0.00
44	A"	338	321	0.09
45	A"	277	263	0.01
46	A"	225	214	0.18
47	A"	154	146	10.46
48	A"	48	46	15.08

Unscaled Zero Point Vibrational Energy (zpe) 35447.8 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 33615.2 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*

A	B	C
0.14507	0.05706	0.05666

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.792	0.000
C2	-0.949	1.998	0.000
H3	-0.379	2.933	0.000
S4	0.090	-2.024	0.000
H5	-0.970	-2.851	0.000
C6	-0.883	-0.467	0.000
C7	0.877	0.843	1.255
C8	0.877	0.843	-1.255
H9	-1.524	-0.458	0.887
H10	-1.524	-0.458	-0.887
H11	1.453	1.774	1.280
H12	1.453	1.774	-1.280
H13	1.585	0.009	1.289
H14	1.585	0.009	-1.289
H15	0.268	0.799	2.164
H16	0.268	0.799	-2.164
H17	-1.593	1.999	-0.886
H18	-1.593	1.999	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		1.5343	2.1746	2.8168	3.7696	1.5377	1.5319	1.5319	2.1613	2.1613	2.1708	2.1708	2.1875	2.1875	2.1808	2.1808	2.1862	2.1862
C2	1.5343		1.0950	4.1533	4.8487	2.4657	2.4984	2.4984	2.6737	2.6737	2.7303	2.7303	3.4689	3.4689	2.7569	2.7569	1.0954	1.0954
H3	2.1746	1.0950		4.9788	5.8140	3.4372	2.7428	2.7428	3.6874	3.6874	2.5177	2.5177	3.7506	3.7506	3.1074	3.1074	1.7690	1.7690
S4	2.8168	4.1533	4.9788		1.3443	1.8355	3.2264	3.2264	2.4169	2.4169	4.2325	4.2325	2.8337	2.8337	3.5615	3.5615	4.4495	4.4495
H5	3.7696	4.8487	5.8140	1.3443		2.3854	4.3160	4.3160	2.6113	2.6113	5.3752	5.3752	4.0459	4.0459	4.4203	4.4203	4.9695	4.9695
C6	1.5377	2.4657	3.4372	1.8355	2.3854		2.5274	2.5274	1.0942	1.0942	3.4805	3.4805	2.8247	2.8247	2.7590	2.7590	2.7150	2.7150
C7	1.5319	2.4984	2.7428	3.2264	4.3160	2.5274		2.5100	2.7553	3.4704	1.0949	2.7610	1.0938	2.7688	1.0953	3.4733	3.4671	2.7518
C8	1.5319	2.4984	2.7428	3.2264	4.3160	2.5274	2.5100		3.4704	2.7553	2.7610	1.0949	2.7688	1.0938	3.4733	1.0953	2.7518	3.4671
H9	2.1613	2.6737	3.6874	2.4169	2.6113	1.0942	2.7553	3.4704		1.7736	3.7411	4.3053	3.1694	3.8232	2.5345	3.7551	3.0309	2.4583
H10	2.1613	2.6737	3.6874	2.4169	2.6113	1.0942	3.4704	2.7553	1.7736		4.3053	3.7411	3.8232	3.1694	3.7551	2.5345	2.4583	3.0309
H11	2.1708	2.7303	2.5177	4.2325	5.3752	3.4805	1.0949	2.7610	3.7411	4.3053		2.5594	1.7691	3.1189	1.7708	3.7702	3.7438	3.0790
H12	2.1708	2.7303	2.5177	4.2325	5.3752	3.4805	2.7610	1.0949	4.3053	3.7411	2.5594		3.1189	1.7691	3.7702	1.7708	3.0790	3.7438
H13	2.1875	3.4689	3.7506	2.8337	4.0459	2.8247	1.0938	2.7688	3.1694	3.8232	1.7691	3.1189		2.5777	1.7677	3.7792	4.3343	3.7706
H14	2.1875	3.4689	3.7506	2.8337	4.0459	2.8247	2.7688	1.0938	3.8232	3.1694	3.1189	1.7691	2.5777		3.7792	1.7677	3.7706	4.3343
H15	2.1808	2.7569	3.1074	3.5615	4.4203	2.7590	1.0953	3.4733	2.5345	3.7551	1.7708	3.7702	1.7677	3.7792		4.3285	3.7692	2.5563
H16	2.1808	2.7569	3.1074	3.5615	4.4203	2.7590	3.4733	1.0953	3.7551	2.5345	3.7702	1.7708	3.7792	1.7677	4.3285		2.5563	3.7692
H17	2.1862	1.0954	1.7690	4.4495	4.9695	2.7150	3.4671	2.7518	3.0309	2.4583	3.7438	3.0790	4.3343	3.7706	3.7692	2.5563		1.7724
H18	2.1862	1.0954	1.7690	4.4495	4.9695	2.7150	2.7518	3.4671	2.4583	3.0309	3.0790	3.7438	3.7706	4.3343	2.5563	3.7692	1.7724

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	110.482	C1	C2	H17	111.373
C1	C2	H18	111.373	C1	C6	S4	112.950
C1	C6	H9	109.249	C1	C6	H10	109.249
C1	C7	H11	110.352	C1	C7	H13	111.754
C1	C7	H15	111.127	C1	C8	H12	110.352
C1	C8	H14	111.754	C1	C8	H16	111.127
C2	C1	C6	106.765	C2	C1	C7	109.140
C2	C1	C8	109.140	H3	C2	H17	107.731
H3	C2	H18	107.731	S4	C6	H9	108.504
S4	C6	H10	108.504	H5	S4	C6	95.978
C6	C1	C7	110.849	C6	C1	C8	110.849
C7	C1	C8	110.017	H9	C6	H10	108.278
H11	C7	H13	107.853	H11	C7	H15	107.901
H12	C8	H14	107.853	H12	C8	H16	107.901
H13	C7	H15	107.699	H14	C8	H16	107.699
H17	C2	H18	107.993

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.011
2	C	-0.505
3	H	0.174
4	S	-0.097
5	H	0.106
6	C	-0.460
7	C	-0.505
8	C	-0.505
9	H	0.196
10	H	0.196
11	H	0.167
12	H	0.167
13	H	0.191
14	H	0.191
15	H	0.167
16	H	0.167
17	H	0.168
18	H	0.168

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

	x	y	z	Total
	-1.393	1.035	0.000	1.736
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.675	3.319	0.000
y	3.319	-47.141	0.000
z	0.000	0.000	-48.497

Traceless
	x	y	z
x	2.144	3.319	0.000
y	3.319	-0.055	0.000
z	0.000	0.000	-2.089

Polar
3z²-r²	-4.178
x²-y²	1.465
xy	3.319
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>	242.825
(<r²>)^1/2	15.583

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

using model chemistry: mPW1PW91/6-31G*

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: mPW1PW91/6-31G*

States and conformations

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