CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-595.952778
Energy at 298.15K	-595.965516
Nuclear repulsion energy	315.509418

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3002	49.63
2	A'	3114	2990	75.85
3	A'	3107	2983	0.66
4	A'	3064	2943	27.43
5	A'	3049	2928	12.66
6	A'	3039	2918	22.60
7	A'	2680	2574	25.83
8	A'	1547	1486	10.96
9	A'	1539	1478	7.06
10	A'	1518	1458	0.20
11	A'	1508	1448	4.25
12	A'	1462	1404	6.18
13	A'	1431	1374	4.85
14	A'	1333	1281	22.85
15	A'	1287	1236	12.66
16	A'	1235	1186	16.29
17	A'	1066	1023	0.21
18	A'	969	931	0.70
19	A'	939	901	1.09
20	A'	880	845	5.91
21	A'	764	734	4.61
22	A'	692	665	0.49
23	A'	457	439	1.71
24	A'	394	378	0.18
25	A'	317	305	0.45
26	A'	266	255	0.02
27	A'	201	193	1.72
28	A"	3122	2998	13.89
29	A"	3116	2993	35.10
30	A"	3107	2984	12.75
31	A"	3104	2981	6.69
32	A"	3043	2923	32.05
33	A"	1538	1477	4.70
34	A"	1516	1456	0.00
35	A"	1511	1451	0.29
36	A"	1434	1377	7.30
37	A"	1318	1265	1.35
38	A"	1165	1118	2.97
39	A"	1064	1021	0.98
40	A"	978	939	0.00
41	A"	951	913	0.06
42	A"	891	855	1.94
43	A"	417	400	0.00
44	A"	337	323	0.10
45	A"	272	262	0.01
46	A"	221	213	0.14
47	A"	147	141	7.41
48	A"	34	32	15.29

Unscaled Zero Point Vibrational Energy (zpe) 35133.4 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 33738.6 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 B3LYP/6-31G*

A	B	C
0.14354	0.05604	0.05564

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.800	0.000
C2	-0.959	2.009	0.000
H3	-0.393	2.948	0.000
S4	0.092	-2.047	0.000
H5	-0.979	-2.870	0.000
C6	-0.884	-0.468	0.000
C7	0.882	0.857	1.262
C8	0.882	0.857	-1.262
H9	-1.525	-0.465	0.888
H10	-1.525	-0.465	-0.888
H11	1.452	1.793	1.287
H12	1.452	1.793	-1.287
H13	1.596	0.028	1.297
H14	1.596	0.028	-1.297
H15	0.272	0.810	2.173
H16	0.272	0.810	-2.173
H17	-1.604	2.009	-0.887
H18	-1.604	2.009	0.887

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5436	2.1840	2.8483	3.7975	1.5461	1.5405	1.5405	2.1712	2.1712	2.1799	2.1799	2.1965	2.1965	2.1899	2.1899	2.1958	2.1958
C2	1.5436		1.0964	4.1903	4.8789	2.4789	2.5117	2.5117	2.6889	2.6889	2.7419	2.7419	3.4837	3.4837	2.7704	2.7704	1.0969	1.0969
H3	2.1840	1.0964		5.0187	5.8471	3.4518	2.7550	2.7550	3.7040	3.7040	2.5290	2.5290	3.7637	3.7637	3.1200	3.1200	1.7713	1.7713
S4	2.8483	4.1903	5.0187		1.3500	1.8561	3.2633	3.2633	2.4304	2.4304	4.2722	4.2722	2.8719	2.8719	3.5942	3.5942	4.4846	4.4846
H5	3.7975	4.8789	5.8471	1.3500		2.4029	4.3519	4.3519	2.6209	2.6209	5.4132	5.4132	4.0869	4.0869	4.4527	4.4527	4.9973	4.9973
C6	1.5461	2.4789	3.4518	1.8561	2.4029		2.5432	2.5432	1.0949	1.0949	3.4971	3.4971	2.8424	2.8424	2.7738	2.7738	2.7277	2.7277
C7	1.5405	2.5117	2.7550	3.2633	4.3519	2.5432		2.5241	2.7715	3.4874	1.0965	2.7748	1.0950	2.7831	1.0968	3.4889	3.4820	2.7651
C8	1.5405	2.5117	2.7550	3.2633	4.3519	2.5432	2.5241		3.4874	2.7715	2.7748	1.0965	2.7831	1.0950	3.4889	1.0968	2.7651	3.4820
H9	2.1712	2.6889	3.7040	2.4304	2.6209	1.0949	2.7715	3.4874		1.7750	3.7582	4.3236	3.1863	3.8414	2.5514	3.7714	3.0452	2.4746
H10	2.1712	2.6889	3.7040	2.4304	2.6209	1.0949	3.4874	2.7715	1.7750		4.3236	3.7582	3.8414	3.1863	3.7714	2.5514	2.4746	3.0452
H11	2.1799	2.7419	2.5290	4.2722	5.4132	3.4971	1.0965	2.7748	3.7582	4.3236		2.5741	1.7710	3.1326	1.7727	3.7854	3.7571	3.0901
H12	2.1799	2.7419	2.5290	4.2722	5.4132	3.4971	2.7748	1.0965	4.3236	3.7582	2.5741		3.1326	1.7710	3.7854	1.7727	3.0901	3.7571
H13	2.1965	3.4837	3.7637	2.8719	4.0869	2.8424	1.0950	2.7831	3.1863	3.8414	1.7710	3.1326		2.5937	1.7696	3.7952	4.3513	3.7857
H14	2.1965	3.4837	3.7637	2.8719	4.0869	2.8424	2.7831	1.0950	3.8414	3.1863	3.1326	1.7710	2.5937		3.7952	1.7696	3.7857	4.3513
H15	2.1899	2.7704	3.1200	3.5942	4.4527	2.7738	1.0968	3.4889	2.5514	3.7714	1.7727	3.7854	1.7696	3.7952		4.3457	3.7842	2.5710
H16	2.1899	2.7704	3.1200	3.5942	4.4527	2.7738	3.4889	1.0968	3.7714	2.5514	3.7854	1.7727	3.7952	1.7696	4.3457		2.5710	3.7842
H17	2.1958	1.0969	1.7713	4.4846	4.9973	2.7277	3.4820	2.7651	3.0452	2.4746	3.7571	3.0901	4.3513	3.7857	3.7842	2.5710		1.7742
H18	2.1958	1.0969	1.7713	4.4846	4.9973	2.7277	2.7651	3.4820	2.4746	3.0452	3.0901	3.7571	3.7857	4.3513	2.5710	3.7842	1.7742

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	110.494	C1	C2	H17	111.397
C1	C2	H18	111.397	C1	C6	S4	113.379
C1	C6	H9	109.404	C1	C6	H10	109.404
C1	C7	H11	110.379	C1	C7	H13	111.793
C1	C7	H15	111.150	C1	C8	H12	110.379
C1	C8	H14	111.793	C1	C8	H16	111.150
C2	C1	C6	106.704	C2	C1	C7	109.055
C2	C1	C8	109.055	H3	C2	H17	107.723
H3	C2	H18	107.723	S4	C6	H9	108.107
S4	C6	H10	108.107	H5	S4	C6	95.800
C6	C1	C7	110.962	C6	C1	C8	110.962
C7	C1	C8	110.014	H9	C6	H10	108.312
H11	C7	H13	107.827	H11	C7	H15	107.850
H12	C8	H14	107.827	H12	C8	H16	107.850
H13	C7	H15	107.681	H14	C8	H16	107.681
H17	C2	H18	107.947

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	0.082	0.738	0.754
2	C	-0.441	-0.358	-0.444
3	H	0.146	0.071	0.103
4	S	-0.097	-0.377	-0.355
5	H	0.089	0.222	0.232
6	C	-0.396	-0.352	-0.557
7	C	-0.441	-0.351	-0.506
8	C	-0.441	-0.351	-0.506
9	H	0.166	0.114	0.186
10	H	0.166	0.114	0.186
11	H	0.140	0.056	0.104
12	H	0.140	0.056	0.104
13	H	0.163	0.096	0.152
14	H	0.163	0.096	0.152
15	H	0.140	0.053	0.107
16	H	0.140	0.053	0.107
17	H	0.141	0.060	0.091
18	H	0.141	0.060	0.091

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

	x	y	z	Total
	-1.352	1.046	0.000	1.709
CHELPG	-1.381	0.985	0.000	1.696
AIM
ESP	-1.389	1.033	0.000	1.731

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.033	3.234	0.000
y	3.234	-47.649	0.000
z	0.000	0.000	-48.839

Traceless
	x	y	z
x	2.211	3.234	0.000
y	3.234	-0.213	0.000
z	0.000	0.000	-1.998

Polar
3z²-r²	-3.997
x²-y²	1.616
xy	3.234
xz	0.000
yz	0.000

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

	x	y	z
x	9.609	-0.059	0.000
y	-0.059	12.071	0.000
z	0.000	0.000	9.077

<r²> (average value of r²) Å²

<r²>	246.505
(<r²>)^1/2	15.700

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

using model chemistry: B3LYP/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: B3LYP/6-31G*

States and conformations

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