CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-595.862383
Energy at 298.15K	-595.875106
Nuclear repulsion energy	316.624239

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3021	39.71
2	A'	3123	3013	57.60
3	A'	3118	3009	0.28
4	A'	3053	2947	24.82
5	A'	3041	2935	13.26
6	A'	3032	2926	24.61
7	A'	2692	2598	6.52
8	A'	1488	1436	11.03
9	A'	1478	1426	10.35
10	A'	1454	1403	0.33
11	A'	1446	1395	3.15
12	A'	1406	1357	7.74
13	A'	1378	1330	7.47
14	A'	1292	1247	8.20
15	A'	1269	1224	12.30
16	A'	1210	1168	18.38
17	A'	1039	1003	0.08
18	A'	958	924	1.15
19	A'	938	905	0.78
20	A'	877	846	6.78
21	A'	778	751	3.78
22	A'	701	677	0.16
23	A'	452	436	1.41
24	A'	390	376	0.15
25	A'	315	304	0.30
26	A'	261	252	0.06
27	A'	198	191	1.47
28	A"	3128	3018	6.19
29	A"	3120	3011	42.96
30	A"	3117	3008	6.46
31	A"	3111	3003	0.81
32	A"	3036	2930	31.85
33	A"	1475	1424	4.96
34	A"	1451	1401	0.02
35	A"	1445	1395	0.22
36	A"	1382	1334	9.80
37	A"	1294	1248	1.08
38	A"	1134	1095	2.96
39	A"	1034	998	0.73
40	A"	947	914	0.06
41	A"	941	908	0.47
42	A"	874	844	1.55
43	A"	412	397	0.00
44	A"	333	322	0.07
45	A"	270	260	0.02
46	A"	213	206	0.09
47	A"	145	140	6.79
48	A"	38	37	12.47

Unscaled Zero Point Vibrational Energy (zpe) 34709.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33494.6 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 B3PW91/cc-pVDZ

A	B	C
0.14438	0.05674	0.05635

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.796	0.000
C2	-0.947	2.006	0.000
H3	-0.373	2.947	0.000
S4	0.089	-2.029	0.000
H5	-0.983	-2.859	0.000
C6	-0.886	-0.465	0.000
C7	0.879	0.842	1.257
C8	0.879	0.842	-1.257
H9	-1.532	-0.460	0.893
H10	-1.532	-0.460	-0.893
H11	1.472	1.770	1.279
H12	1.472	1.770	-1.279
H13	1.579	-0.006	1.296
H14	1.579	-0.006	-1.296
H15	0.267	0.811	2.173
H16	0.267	0.811	-2.173
H17	-1.596	2.010	-0.891
H18	-1.596	2.010	0.891

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5368	2.1835	2.8262	3.7842	1.5409	1.5346	1.5346	2.1725	2.1725	2.1803	2.1803	2.1951	2.1951	2.1896	2.1896	2.1941	2.1941
C2	1.5368		1.1019	4.1662	4.8650	2.4717	2.5038	2.5038	2.6871	2.6871	2.7466	2.7466	3.4804	3.4804	2.7612	2.7612	1.1023	1.1023
H3	2.1835	1.1019		4.9977	5.8376	3.4502	2.7532	2.7532	3.7076	3.7076	2.5352	2.5352	3.7705	3.7705	3.1138	3.1138	1.7795	1.7795
S4	2.8262	4.1662	4.9977		1.3554	1.8437	3.2322	3.2322	2.4264	2.4264	4.2408	4.2408	2.8271	2.8271	3.5806	3.5806	4.4661	4.4661
H5	3.7842	4.8650	5.8376	1.3554		2.3958	4.3290	4.3290	2.6177	2.6177	5.3935	5.3935	4.0472	4.0472	4.4441	4.4441	4.9871	4.9871
C6	1.5409	2.4717	3.4502	1.8437	2.3958		2.5306	2.5306	1.1015	1.1015	3.4921	3.4921	2.8232	2.8232	2.7713	2.7713	2.7241	2.7241
C7	1.5346	2.5038	2.7532	3.2322	4.3290	2.5306		2.5143	2.7639	3.4825	1.1019	2.7655	1.1009	2.7805	1.1023	3.4847	3.4788	2.7606
C8	1.5346	2.5038	2.7532	3.2322	4.3290	2.5306	2.5143		3.4825	2.7639	2.7655	1.1019	2.7805	1.1009	3.4847	1.1023	2.7606	3.4788
H9	2.1725	2.6871	3.7076	2.4264	2.6177	1.1015	2.7639	3.4825		1.7852	3.7612	4.3260	3.1699	3.8311	2.5475	3.7748	3.0471	2.4705
H10	2.1725	2.6871	3.7076	2.4264	2.6177	1.1015	3.4825	2.7639	1.7852		4.3260	3.7612	3.8311	3.1699	3.7748	2.5475	2.4705	3.0471
H11	2.1803	2.7466	2.5352	4.2408	5.3935	3.4921	1.1019	2.7655	3.7612	4.3260		2.5588	1.7800	3.1309	1.7811	3.7808	3.7656	3.1015
H12	2.1803	2.7466	2.5352	4.2408	5.3935	3.4921	2.7655	1.1019	4.3260	3.7612	2.5588		3.1309	1.7800	3.7808	1.7811	3.1015	3.7656
H13	2.1951	3.4804	3.7705	2.8271	4.0472	2.8232	1.1009	2.7805	3.1699	3.8311	1.7800	3.1309		2.5928	1.7777	3.7986	4.3510	3.7829
H14	2.1951	3.4804	3.7705	2.8271	4.0472	2.8232	2.7805	1.1009	3.8311	3.1699	3.1309	1.7800	2.5928		3.7986	1.7777	3.7829	4.3510
H15	2.1896	2.7612	3.1138	3.5806	4.4441	2.7713	1.1023	3.4847	2.5475	3.7748	1.7811	3.7808	1.7777	3.7986		4.3465	3.7810	2.5592
H16	2.1896	2.7612	3.1138	3.5806	4.4441	2.7713	3.4847	1.1023	3.7748	2.5475	3.7808	1.7811	3.7986	1.7777	4.3465		2.5592	3.7810
H17	2.1941	1.1023	1.7795	4.4661	4.9871	2.7241	3.4788	2.7606	3.0471	2.4705	3.7656	3.1015	4.3510	3.7829	3.7810	2.5592		1.7822
H18	2.1941	1.1023	1.7795	4.4661	4.9871	2.7241	2.7606	3.4788	2.4705	3.0471	3.1015	3.7656	3.7829	4.3510	2.5592	3.7810	1.7822

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	110.602	C1	C2	H17	111.421
C1	C2	H18	111.421	C1	C6	S4	112.934
C1	C6	H9	109.478	C1	C6	H10	109.478
C1	C7	H11	110.505	C1	C7	H13	111.740
C1	C7	H15	111.220	C1	C8	H12	110.505
C1	C8	H14	111.740	C1	C8	H16	111.220
C2	C1	C6	106.851	C2	C1	C7	109.214
C2	C1	C8	109.214	H3	C2	H17	107.671
H3	C2	H18	107.671	S4	C6	H9	108.292
S4	C6	H10	108.292	H5	S4	C6	95.783
C6	C1	C7	110.738	C6	C1	C8	110.738
C7	C1	C8	110.013	H9	C6	H10	108.254
H11	C7	H13	107.811	H11	C7	H15	107.814
H12	C8	H14	107.811	H12	C8	H16	107.814
H13	C7	H15	107.582	H14	C8	H16	107.582
H17	C2	H18	107.885

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.390
2	C	0.005
3	H	0.038
4	S	-0.124
5	H	0.091
6	C	-0.076
7	C	0.012
8	C	0.012
9	H	0.064
10	H	0.064
11	H	0.035
12	H	0.035
13	H	0.049
14	H	0.049
15	H	0.034
16	H	0.034
17	H	0.034
18	H	0.034

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

	x	y	z	Total
	-1.242	0.905	0.000	1.536
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.900	3.037	0.000
y	3.037	-47.139	0.000
z	0.000	0.000	-48.535

Traceless
	x	y	z
x	1.938	3.037	0.000
y	3.037	0.078	0.000
z	0.000	0.000	-2.016

Polar
3z²-r²	-4.032
x²-y²	1.240
xy	3.037
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>	244.118
(<r²>)^1/2	15.624

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

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

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