CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-596.068461
Energy at 298.15K	-596.081236
HF Energy	-596.068461
Nuclear repulsion energy	316.628710

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	2996	46.73
2	A'	3086	2985	70.88
3	A'	3079	2979	1.05
4	A'	3045	2946	23.85
5	A'	3027	2928	12.12
6	A'	3017	2919	23.89
7	A'	2677	2590	3.14
8	A'	1518	1469	13.56
9	A'	1509	1460	9.89
10	A'	1489	1441	0.08
11	A'	1479	1431	3.62
12	A'	1434	1387	7.94
13	A'	1402	1356	7.91
14	A'	1305	1262	11.81
15	A'	1270	1229	10.29
16	A'	1217	1178	13.92
17	A'	1054	1020	0.12
18	A'	958	927	0.47
19	A'	929	898	0.79
20	A'	868	840	4.73
21	A'	758	734	4.57
22	A'	688	665	0.38
23	A'	454	440	1.32
24	A'	392	379	0.15
25	A'	315	304	0.31
26	A'	261	252	0.02
27	A'	199	193	1.36
28	A"	3094	2993	27.52
29	A"	3091	2991	1.43
30	A"	3080	2980	24.96
31	A"	3077	2977	2.81
32	A"	3021	2923	33.03
33	A"	1507	1458	5.43
34	A"	1488	1440	0.08
35	A"	1483	1434	0.23
36	A"	1407	1361	10.09
37	A"	1299	1257	1.18
38	A"	1146	1109	1.93
39	A"	1048	1014	1.24
40	A"	967	936	0.01
41	A"	940	909	0.00
42	A"	878	849	1.58
43	A"	411	398	0.00
44	A"	330	320	0.14
45	A"	267	259	0.01
46	A"	220	213	0.09
47	A"	144	139	5.28
48	A"	50	49	9.58

Unscaled Zero Point Vibrational Energy (zpe) 34735.1 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 33606.2 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.14454	0.05642	0.05603

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.673	0.426	0.000
C2	1.186	1.876	0.000
H3	2.277	1.894	0.000
S4	-1.672	-1.162	0.000
H5	-2.936	-0.707	0.000
C6	-0.867	0.498	0.000
C7	1.186	-0.291	1.258
C8	1.186	-0.291	-1.258
H9	-1.202	1.039	0.884
H10	-1.202	1.039	-0.884
H11	2.277	-0.280	1.281
H12	2.277	-0.280	-1.281
H13	0.861	-1.331	1.292
H14	0.861	-1.331	-1.292
H15	0.827	0.200	2.164
H16	0.827	0.200	-2.164
H17	0.844	2.419	-0.883
H18	0.844	2.419	0.883

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5390	2.1750	2.8313	3.7825	1.5414	1.5362	1.5362	2.1618	2.1618	2.1709	2.1709	2.1885	2.1885	2.1815	2.1815	2.1866	2.1866
C2	1.5390		1.0911	4.1712	4.8650	2.4730	2.5060	2.5060	2.6811	2.6811	2.7353	2.7353	3.4728	3.4728	2.7609	2.7609	1.0916	1.0916
H3	2.1750	1.0911		4.9932	5.8263	3.4402	2.7472	2.7472	3.6905	3.6905	2.5236	2.5236	3.7515	3.7515	3.1074	3.1074	1.7638	1.7638
S4	2.8313	4.1712	4.9932		1.3440	1.8445	3.2418	3.2418	2.4177	2.4177	4.2439	4.2439	2.8483	2.8483	3.5754	3.5754	4.4638	4.4638
H5	3.7825	4.8650	5.8263	1.3440		2.3945	4.3303	4.3303	2.6146	2.6146	5.3854	5.3854	4.0594	4.0594	4.4351	4.4351	4.9834	4.9834
C6	1.5414	2.4730	3.4402	1.8445	2.3945		2.5339	2.5339	1.0893	1.0893	3.4831	3.4831	2.8283	2.8283	2.7645	2.7645	2.7193	2.7193
C7	1.5362	2.5060	2.7472	3.2418	4.3303	2.5339		2.5164	2.7592	3.4731	1.0912	2.7634	1.0899	2.7734	1.0916	3.4762	3.4705	2.7566
C8	1.5362	2.5060	2.7472	3.2418	4.3303	2.5339	2.5164		3.4731	2.7592	2.7634	1.0912	2.7734	1.0899	3.4762	1.0916	2.7566	3.4705
H9	2.1618	2.6811	3.6905	2.4177	2.6146	1.0893	2.7592	3.4731		1.7681	3.7423	4.3051	3.1683	3.8220	2.5417	3.7568	3.0351	2.4675
H10	2.1618	2.6811	3.6905	2.4177	2.6146	1.0893	3.4731	2.7592	1.7681		4.3051	3.7423	3.8220	3.1683	3.7568	2.5417	2.4675	3.0351
H11	2.1709	2.7353	2.5236	4.2439	5.3854	3.4831	1.0912	2.7634	3.7423	4.3051		2.5614	1.7631	3.1191	1.7650	3.7687	3.7447	3.0819
H12	2.1709	2.7353	2.5236	4.2439	5.3854	3.4831	2.7634	1.0912	4.3051	3.7423	2.5614		3.1191	1.7631	3.7687	1.7650	3.0819	3.7447
H13	2.1885	3.4728	3.7515	2.8483	4.0594	2.8283	1.0899	2.7734	3.1683	3.8220	1.7631	3.1191		2.5847	1.7622	3.7807	4.3346	3.7714
H14	2.1885	3.4728	3.7515	2.8483	4.0594	2.8283	2.7734	1.0899	3.8220	3.1683	3.1191	1.7631	2.5847		3.7807	1.7622	3.7714	4.3346
H15	2.1815	2.7609	3.1074	3.5754	4.4351	2.7645	1.0916	3.4762	2.5417	3.7568	1.7650	3.7687	1.7622	3.7807		4.3287	3.7694	2.5616
H16	2.1815	2.7609	3.1074	3.5754	4.4351	2.7645	3.4762	1.0916	3.7568	2.5417	3.7687	1.7650	3.7807	1.7622	4.3287		2.5616	3.7694
H17	2.1866	1.0916	1.7638	4.4638	4.9834	2.7193	3.4705	2.7566	3.0351	2.4675	3.7447	3.0819	4.3346	3.7714	3.7694	2.5616		1.7665
H18	2.1866	1.0916	1.7638	4.4638	4.9834	2.7193	2.7566	3.4705	2.4675	3.0351	3.0819	3.7447	3.7714	4.3346	2.5616	3.7694	1.7665

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	110.419	C1	C2	H17	111.310
C1	C2	H18	111.310	C1	C6	S4	113.176
C1	C6	H9	109.316	C1	C6	H10	109.316
C1	C7	H11	110.280	C1	C7	H13	111.765
C1	C7	H15	111.099	C1	C8	H12	110.280
C1	C8	H14	111.765	C1	C8	H16	111.099
C2	C1	C6	106.802	C2	C1	C7	109.154
C2	C1	C8	109.154	H3	C2	H17	107.816
H3	C2	H18	107.816	S4	C6	H9	108.214
S4	C6	H10	108.214	H5	S4	C6	96.077
C6	C1	C7	110.841	C6	C1	C8	110.841
C7	C1	C8	109.971	H9	C6	H10	108.496
H11	C7	H13	107.871	H11	C7	H15	107.912
H12	C8	H14	107.871	H12	C8	H16	107.912
H13	C7	H15	107.764	H14	C8	H16	107.764
H17	C2	H18	108.023

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	2.707
2	C	-1.292
3	H	0.143
4	S	-0.303
5	H	-0.031
6	C	-0.627
7	C	-1.139
8	C	-1.139
9	H	0.189
10	H	0.189
11	H	0.160
12	H	0.160
13	H	0.199
14	H	0.199
15	H	0.145
16	H	0.145
17	H	0.148
18	H	0.148

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

	x	y	z	Total
	0.308	1.561	0.000	1.591
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.928	-2.118	0.000
y	-2.118	-50.100	0.000
z	0.000	0.000	-49.710

Traceless
	x	y	z
x	3.977	-2.118	0.000
y	-2.118	-2.281	0.000
z	0.000	0.000	-1.696

Polar
3z²-r²	-3.392
x²-y²	4.172
xy	-2.118
xz	0.000
yz	0.000

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

	x	y	z
x	13.650	1.308	0.000
y	1.308	12.871	0.000
z	0.000	0.000	11.893

<r²> (average value of r²) Å²

<r²>	245.666
(<r²>)^1/2	15.674

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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