CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-593.926626
Energy at 298.15K	-593.939907
HF Energy	-593.926626
Nuclear repulsion energy	317.313909

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 HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	2948	66.89
2	A'	3228	2933	110.56
3	A'	3218	2923	2.54
4	A'	3206	2913	28.31
5	A'	3170	2880	14.22
6	A'	3157	2869	27.52
7	A'	2850	2589	8.87
8	A'	1638	1488	11.92
9	A'	1631	1482	8.28
10	A'	1611	1464	1.96
11	A'	1604	1458	3.27
12	A'	1562	1419	7.24
13	A'	1531	1391	5.29
14	A'	1443	1311	19.25
15	A'	1386	1259	13.37
16	A'	1327	1206	16.80
17	A'	1145	1040	0.42
18	A'	1038	943	0.24
19	A'	1001	909	0.32
20	A'	953	866	6.23
21	A'	822	747	5.03
22	A'	732	665	0.39
23	A'	489	444	2.21
24	A'	420	381	0.32
25	A'	340	309	0.43
26	A'	282	256	0.02
27	A'	215	195	1.57
28	A"	3257	2959	31.84
29	A"	3238	2942	4.85
30	A"	3220	2926	48.61
31	A"	3215	2922	1.20
32	A"	3162	2873	42.06
33	A"	1629	1480	5.22
34	A"	1608	1461	0.05
35	A"	1603	1456	0.16
36	A"	1536	1396	7.97
37	A"	1415	1286	1.12
38	A"	1250	1135	2.36
39	A"	1141	1037	1.35
40	A"	1045	950	0.00
41	A"	1014	921	0.00
42	A"	947	860	1.51
43	A"	441	401	0.01
44	A"	355	322	0.14
45	A"	293	266	0.01
46	A"	233	212	0.49
47	A"	157	143	12.15
48	A"	63	58	12.81

Unscaled Zero Point Vibrational Energy (zpe) 37030.4 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 33645.8 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 HF/TZVP

A	B	C
0.14516	0.05649	0.05609

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.694	0.405	0.000
C2	1.225	1.845	0.000
H3	2.309	1.848	0.000
S4	-1.750	-1.114	0.000
H5	-2.999	-0.633	0.000
C6	-0.855	0.484	0.000
C7	1.225	-0.311	1.259
C8	1.225	-0.311	-1.259
H9	-1.170	1.035	0.882
H10	-1.170	1.035	-0.882
H11	2.310	-0.312	1.252
H12	2.310	-0.312	-1.252
H13	0.892	-1.339	1.309
H14	0.892	-1.339	-1.309
H15	0.891	0.197	2.159
H16	0.891	0.197	-2.159
H17	0.878	2.384	-0.878
H18	0.878	2.384	0.878

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5351	2.1650	2.8772	3.8360	1.5515	1.5423	1.5423	2.1568	2.1568	2.1664	2.1664	2.1897	2.1897	2.1775	2.1775	2.1727	2.1727
C2	1.5351		1.0840	4.1954	4.8967	2.4855	2.4973	2.4973	2.6777	2.6777	2.7207	2.7207	3.4593	3.4593	2.7365	2.7365	1.0864	1.0864
H3	2.1650	1.0840		5.0236	5.8582	3.4449	2.7241	2.7241	3.6797	3.6797	2.4966	2.4966	3.7253	3.7253	3.0648	3.0648	1.7619	1.7619
S4	2.8772	4.1954	5.0236		1.3384	1.8312	3.3277	3.3277	2.3938	2.3938	4.3234	4.3234	2.9564	2.9564	3.6539	3.6539	4.4617	4.4617
H5	3.8360	4.8967	5.8582	1.3384		2.4172	4.4185	4.4185	2.6273	2.6273	5.4639	5.4639	4.1649	4.1649	4.5255	4.5255	4.9899	4.9899
C6	1.5515	2.4855	3.4449	1.8312	2.4172		2.5579	2.5579	1.0866	1.0866	3.4959	3.4959	2.8443	2.8443	2.7915	2.7915	2.7170	2.7170
C7	1.5423	2.4973	2.7241	3.3277	4.4185	2.5579		2.5174	2.7731	3.4830	1.0855	2.7356	1.0815	2.7860	1.0859	3.4709	3.4567	2.7442
C8	1.5423	2.4973	2.7241	3.3277	4.4185	2.5579	2.5174		3.4830	2.7731	2.7356	1.0855	2.7860	1.0815	3.4709	1.0859	2.7442	3.4567
H9	2.1568	2.6777	3.6797	2.3938	2.6273	1.0866	2.7731	3.4830		1.7643	3.7503	4.2992	3.1733	3.8327	2.5655	3.7681	3.0185	2.4525
H10	2.1568	2.6777	3.6797	2.3938	2.6273	1.0866	3.4830	2.7731	1.7643		4.2992	3.7503	3.8327	3.1733	3.7681	2.5655	2.4525	3.0185
H11	2.1664	2.7207	2.4966	4.3234	5.4639	3.4959	1.0855	2.7356	3.7503	4.2992		2.5047	1.7523	3.1030	1.7587	3.7291	3.7224	3.0758
H12	2.1664	2.7207	2.4966	4.3234	5.4639	3.4959	2.7356	1.0855	4.2992	3.7503	2.5047		3.1030	1.7523	3.7291	1.7587	3.0758	3.7224
H13	2.1897	3.4593	3.7253	2.9564	4.1649	2.8443	1.0815	2.7860	3.1733	3.8327	1.7523	3.1030		2.6185	1.7552	3.7927	4.3179	3.7481
H14	2.1897	3.4593	3.7253	2.9564	4.1649	2.8443	2.7860	1.0815	3.8327	3.1733	3.1030	1.7523	2.6185		3.7927	1.7552	3.7481	4.3179
H15	2.1775	2.7365	3.0648	3.6539	4.5255	2.7915	1.0859	3.4709	2.5655	3.7681	1.7587	3.7291	1.7552	3.7927		4.3171	3.7419	2.5348
H16	2.1775	2.7365	3.0648	3.6539	4.5255	2.7915	3.4709	1.0859	3.7681	2.5655	3.7291	1.7587	3.7927	1.7552	4.3171		2.5348	3.7419
H17	2.1727	1.0864	1.7619	4.4617	4.9899	2.7170	3.4567	2.7442	3.0185	2.4525	3.7224	3.0758	4.3179	3.7481	3.7419	2.5348		1.7551
H18	2.1727	1.0864	1.7619	4.4617	4.9899	2.7170	2.7442	3.4567	2.4525	3.0185	3.0758	3.7224	3.7481	4.3179	2.5348	3.7419	1.7551

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	110.319	C1	C2	H17	110.793
C1	C2	H18	110.793	C1	C6	S4	116.302
C1	C6	H9	108.394	C1	C6	H10	108.394
C1	C7	H11	109.836	C1	C7	H13	111.936
C1	C7	H15	110.698	C1	C8	H12	109.836
C1	C8	H14	111.936	C1	C8	H16	110.698
C2	C1	C6	107.271	C2	C1	C7	108.488
C2	C1	C8	108.488	H3	C2	H17	108.547
H3	C2	H18	108.547	S4	C6	H9	107.492
S4	C6	H10	107.492	H5	S4	C6	98.185
C6	C1	C7	111.540	C6	C1	C8	111.540
C7	C1	C8	109.400	H9	C6	H10	108.552
H11	C7	H13	107.918	H11	C7	H15	108.182
H12	C8	H14	107.918	H12	C8	H16	108.182
H13	C7	H15	108.151	H14	C8	H16	108.151
H17	C2	H18	107.754

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.217
2	C	-0.325
3	H	0.096
4	S	-0.156
5	H	0.058
6	C	-0.193
7	C	-0.325
8	C	-0.325
9	H	0.106
10	H	0.106
11	H	0.088
12	H	0.088
13	H	0.109
14	H	0.109
15	H	0.085
16	H	0.085
17	H	0.088
18	H	0.088

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

	x	y	z	Total
	0.174	1.747	0.000	1.756
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.089	-2.278	0.000
y	-2.278	-50.300	0.000
z	0.000	0.000	-49.585

Traceless
	x	y	z
x	4.854	-2.278	0.000
y	-2.278	-2.963	0.000
z	0.000	0.000	-1.890

Polar
3z²-r²	-3.781
x²-y²	5.211
xy	-2.278
xz	0.000
yz	0.000

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

	x	y	z
x	11.822	1.156	0.000
y	1.156	11.160	0.000
z	0.000	0.000	9.644

<r²> (average value of r²) Å²

<r²>	245.041
(<r²>)^1/2	15.654

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

using model chemistry: HF/TZVP

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: HF/TZVP

States and conformations

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