CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-595.977819
Energy at 298.15K	-595.990544
Nuclear repulsion energy	315.429449

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3006	49.07
2	A'	3105	2994	79.88
3	A'	3098	2988	0.46
4	A'	3057	2947	26.90
5	A'	3039	2930	15.90
6	A'	3027	2919	29.83
7	A'	2683	2587	12.67
8	A'	1524	1469	16.08
9	A'	1515	1460	10.31
10	A'	1494	1440	0.41
11	A'	1485	1432	4.02
12	A'	1440	1388	9.18
13	A'	1409	1358	8.46
14	A'	1318	1271	19.17
15	A'	1273	1227	11.52
16	A'	1221	1178	15.81
17	A'	1054	1016	0.23
18	A'	962	927	0.57
19	A'	932	898	0.67
20	A'	874	842	5.99
21	A'	761	734	4.78
22	A'	689	664	0.36
23	A'	458	441	2.01
24	A'	395	381	0.27
25	A'	318	307	0.35
26	A'	264	255	0.02
27	A'	200	193	1.68
28	A"	3113	3002	17.39
29	A"	3110	2999	17.07
30	A"	3099	2988	21.57
31	A"	3096	2985	8.05
32	A"	3032	2924	40.27
33	A"	1513	1459	6.59
34	A"	1492	1438	0.09
35	A"	1486	1433	0.17
36	A"	1413	1362	11.06
37	A"	1303	1256	1.03
38	A"	1151	1110	2.62
39	A"	1052	1014	1.34
40	A"	968	933	0.01
41	A"	943	909	0.00
42	A"	883	851	1.84
43	A"	419	404	0.01
44	A"	337	325	0.10
45	A"	271	261	0.01
46	A"	219	211	0.12
47	A"	141	136	6.34
48	A"	28	27	15.87

Unscaled Zero Point Vibrational Energy (zpe) 34888.5 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 33639.5 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/6-31+G**

A	B	C
0.14344	0.05598	0.05559

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.800	0.000
C2	-0.960	2.010	0.000
H3	-0.394	2.948	0.000
S4	0.092	-2.048	0.000
H5	-0.976	-2.870	0.000
C6	-0.885	-0.469	0.000
C7	0.882	0.857	1.263
C8	0.882	0.857	-1.263
H9	-1.524	-0.465	0.888
H10	-1.524	-0.465	-0.888
H11	1.452	1.793	1.287
H12	1.452	1.793	-1.287
H13	1.596	0.029	1.298
H14	1.596	0.029	-1.298
H15	0.273	0.811	2.173
H16	0.273	0.811	-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		1.5444	2.1840	2.8497	3.7979	1.5469	1.5414	1.5414	2.1710	2.1710	2.1796	2.1796	2.1972	2.1972	2.1901	2.1901	2.1958	2.1958
C2	1.5444		1.0959	4.1922	4.8803	2.4801	2.5131	2.5131	2.6898	2.6898	2.7422	2.7422	3.4847	3.4847	2.7714	2.7714	1.0963	1.0963
H3	2.1840	1.0959		5.0199	5.8476	3.4523	2.7556	2.7556	3.7041	3.7041	2.5290	2.5290	3.7638	3.7638	3.1203	3.1203	1.7705	1.7705
S4	2.8497	4.1922	5.0199		1.3476	1.8566	3.2652	3.2652	2.4298	2.4298	4.2735	4.2735	2.8748	2.8748	3.5954	3.5954	4.4858	4.4858
H5	3.7979	4.8803	5.8476	1.3476		2.4031	4.3524	4.3524	2.6214	2.6214	5.4130	5.4130	4.0877	4.0877	4.4532	4.4532	4.9988	4.9988
C6	1.5469	2.4801	3.4523	1.8566	2.4031		2.5446	2.5446	1.0943	1.0943	3.4975	3.4975	2.8440	2.8440	2.7747	2.7747	2.7284	2.7284
C7	1.5414	2.5131	2.7556	3.2652	4.3524	2.5446		2.5255	2.7714	3.4879	1.0959	2.7753	1.0943	2.7846	1.0963	3.4897	3.4827	2.7657
C8	1.5414	2.5131	2.7556	3.2652	4.3524	2.5446	2.5255		3.4879	2.7714	2.7753	1.0959	2.7846	1.0943	3.4897	1.0963	2.7657	3.4827
H9	2.1710	2.6898	3.7041	2.4298	2.6214	1.0943	2.7714	3.4879		1.7758	3.7573	4.3231	3.1860	3.8420	2.5513	3.7719	3.0462	2.4757
H10	2.1710	2.6898	3.7041	2.4298	2.6214	1.0943	3.4879	2.7714	1.7758		4.3231	3.7573	3.8420	3.1860	3.7719	2.5513	2.4757	3.0462
H11	2.1796	2.7422	2.5290	4.2735	5.4130	3.4975	1.0959	2.7753	3.7573	4.3231		2.5743	1.7701	3.1330	1.7720	3.7853	3.7566	3.0896
H12	2.1796	2.7422	2.5290	4.2735	5.4130	3.4975	2.7753	1.0959	4.3231	3.7573	2.5743		3.1330	1.7701	3.7853	1.7720	3.0896	3.7566
H13	2.1972	3.4847	3.7638	2.8748	4.0877	2.8440	1.0943	2.7846	3.1860	3.8420	1.7701	3.1330		2.5960	1.7686	3.7961	4.3517	3.7859
H14	2.1972	3.4847	3.7638	2.8748	4.0877	2.8440	2.7846	1.0943	3.8420	3.1860	3.1330	1.7701	2.5960		3.7961	1.7686	3.7859	4.3517
H15	2.1901	2.7714	3.1203	3.5954	4.4532	2.7747	1.0963	3.4897	2.5513	3.7719	1.7720	3.7853	1.7686	3.7961		4.3460	3.7846	2.5717
H16	2.1901	2.7714	3.1203	3.5954	4.4532	2.7747	3.4897	1.0963	3.7719	2.5513	3.7853	1.7720	3.7961	1.7686	4.3460		2.5717	3.7846
H17	2.1958	1.0963	1.7705	4.4858	4.9988	2.7284	3.4827	2.7657	3.0462	2.4757	3.7566	3.0896	4.3517	3.7859	3.7846	2.5717		1.7739
H18	2.1958	1.0963	1.7705	4.4858	4.9988	2.7284	2.7657	3.4827	2.4757	3.0462	3.0896	3.7566	3.7859	4.3517	2.5717	3.7846	1.7739

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	110.463	C1	C2	H17	111.378
C1	C2	H18	111.378	C1	C6	S4	113.399
C1	C6	H9	109.371	C1	C6	H10	109.371
C1	C7	H11	110.334	C1	C7	H13	111.822
C1	C7	H15	111.140	C1	C8	H12	110.334
C1	C8	H14	111.822	C1	C8	H16	111.140
C2	C1	C6	106.696	C2	C1	C7	109.056
C2	C1	C8	109.056	H3	C2	H17	107.731
H3	C2	H18	107.731	S4	C6	H9	108.057
S4	C6	H10	108.057	H5	S4	C6	95.873
C6	C1	C7	110.963	C6	C1	C8	110.963
C7	C1	C8	110.016	H9	C6	H10	108.466
H11	C7	H13	107.837	H11	C7	H15	107.872
H12	C8	H14	107.837	H12	C8	H16	107.872
H13	C7	H15	107.676	H14	C8	H16	107.676
H17	C2	H18	108.002

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	ESP
1	C	0.310	0.799
2	C	-0.518	-0.436
3	H	0.151	0.097
4	S	-0.053	-0.368
5	H	0.060	0.230
6	C	-0.491	-0.508
7	C	-0.498	-0.502
8	C	-0.498	-0.502
9	H	0.174	0.168
10	H	0.174	0.168
11	H	0.144	0.096
12	H	0.144	0.096
13	H	0.159	0.147
14	H	0.159	0.147
15	H	0.144	0.101
16	H	0.144	0.101
17	H	0.146	0.083
18	H	0.146	0.083

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

	x	y	z	Total
	-1.328	1.048	0.000	1.692
CHELPG
AIM
ESP	-1.368	1.035	0.000	1.716

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.112	3.215	0.000
y	3.215	-48.875	0.000
z	0.000	0.000	-50.016

Traceless
	x	y	z
x	2.333	3.215	0.000
y	3.215	-0.310	0.000
z	0.000	0.000	-2.023

Polar
3z²-r²	-4.046
x²-y²	1.762
xy	3.215
xz	0.000
yz	0.000

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

	x	y	z
x	11.042	-0.234	0.000
y	-0.234	13.703	0.000
z	0.000	0.000	11.100

<r²> (average value of r²) Å²

<r²>	247.389
(<r²>)^1/2	15.729

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

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

States and conformations

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