CCCBDB calculation results Page

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

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-593.858090
Energy at 298.15K	-593.871396
Nuclear repulsion energy	317.212032

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	2949	65.08
2	A'	3252	2935	103.90
3	A'	3242	2926	2.28
4	A'	3219	2906	31.31
5	A'	3188	2877	14.11
6	A'	3175	2866	27.92
7	A'	2893	2612	17.72
8	A'	1647	1487	9.60
9	A'	1641	1481	6.39
10	A'	1619	1461	1.47
11	A'	1612	1455	4.25
12	A'	1572	1419	7.01
13	A'	1541	1391	4.47
14	A'	1454	1312	23.09
15	A'	1392	1257	13.70
16	A'	1335	1205	16.33
17	A'	1150	1038	0.51
18	A'	1047	945	0.75
19	A'	1007	909	0.58
20	A'	963	869	6.28
21	A'	829	748	5.12
22	A'	737	665	0.53
23	A'	491	443	2.00
24	A'	421	380	0.27
25	A'	342	308	0.49
26	A'	287	259	0.01
27	A'	217	196	1.69
28	A"	3273	2955	36.26
29	A"	3261	2944	3.55
30	A"	3244	2928	44.97
31	A"	3240	2924	1.04
32	A"	3180	2870	40.81
33	A"	1638	1479	4.18
34	A"	1616	1458	0.01
35	A"	1612	1455	0.21
36	A"	1546	1396	7.49
37	A"	1422	1284	1.12
38	A"	1259	1136	2.22
39	A"	1147	1035	0.89
40	A"	1047	945	0.00
41	A"	1019	919	0.01
42	A"	952	860	1.35
43	A"	443	400	0.00
44	A"	356	321	0.13
45	A"	299	270	0.00
46	A"	243	219	0.29
47	A"	162	146	11.87
48	A"	66	59	13.89

Unscaled Zero Point Vibrational Energy (zpe) 37281.9 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 33650.6 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 HF/6-31G**

A	B	C
0.14475	0.05649	0.05609

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

Geometric Data calculated at HF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.796	0.000
C2	-0.965	1.993	0.000
H3	-0.414	2.928	0.000
S4	0.091	-2.038	0.000
H5	-0.946	-2.866	0.000
C6	-0.872	-0.477	0.000
C7	0.879	0.862	1.258
C8	0.879	0.862	-1.258
H9	-1.507	-0.476	0.877
H10	-1.507	-0.476	-0.877
H11	1.426	1.800	1.284
H12	1.426	1.800	-1.284
H13	1.602	0.055	1.290
H14	1.602	0.055	-1.290
H15	0.276	0.803	2.160
H16	0.276	0.803	-2.160
H17	-1.604	1.986	-0.879
H18	-1.604	1.986	0.879

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5380	2.1723	2.8355	3.7819	1.5429	1.5358	1.5358	2.1581	2.1581	2.1661	2.1661	2.1859	2.1859	2.1775	2.1775	2.1822	2.1822
C2	1.5380		1.0859	4.1674	4.8590	2.4719	2.5022	2.5022	2.6752	2.6752	2.7216	2.7216	3.4655	3.4655	2.7607	2.7607	1.0864	1.0864
H3	2.1723	1.0859		4.9921	5.8186	3.4360	2.7422	2.7422	3.6811	3.6811	2.5116	2.5116	3.7388	3.7388	3.1073	3.1073	1.7543	1.7543
S4	2.8355	4.1674	4.9921		1.3267	1.8343	3.2583	3.2583	2.4012	2.4012	4.2619	4.2619	2.8865	2.8865	3.5742	3.5742	4.4542	4.4542
H5	3.7819	4.8590	5.8186	1.3267		2.3900	4.3373	4.3373	2.6075	2.6075	5.3896	5.3896	4.0856	4.0856	4.4298	4.4298	4.9745	4.9745
C6	1.5429	2.4719	3.4360	1.8343	2.3900		2.5380	2.5380	1.0832	1.0832	3.4808	3.4808	2.8405	2.8405	2.7610	2.7610	2.7156	2.7156
C7	1.5358	2.5022	2.7422	3.2583	4.3373	2.5380		2.5156	2.7617	3.4701	1.0860	2.7642	1.0841	2.7685	1.0864	3.4709	3.4629	2.7515
C8	1.5358	2.5022	2.7422	3.2583	4.3373	2.5380	2.5156		3.4701	2.7617	2.7642	1.0860	2.7685	1.0841	3.4709	1.0864	2.7515	3.4629
H9	2.1581	2.6752	3.6811	2.4012	2.6075	1.0832	2.7617	3.4701		1.7548	3.7348	4.2960	3.1811	3.8271	2.5418	3.7471	3.0252	2.4633
H10	2.1581	2.6752	3.6811	2.4012	2.6075	1.0832	3.4701	2.7617	1.7548		4.2960	3.7348	3.8271	3.1811	3.7471	2.5418	2.4633	3.0252
H11	2.1661	2.7216	2.5116	4.2619	5.3896	3.4808	1.0860	2.7642	3.7348	4.2960		2.5685	1.7531	3.1144	1.7557	3.7653	3.7279	3.0633
H12	2.1661	2.7216	2.5116	4.2619	5.3896	3.4808	2.7642	1.0860	4.2960	3.7348	2.5685		3.1144	1.7531	3.7653	1.7557	3.0633	3.7279
H13	2.1859	3.4655	3.7388	2.8865	4.0856	2.8405	1.0841	2.7685	3.1811	3.8271	1.7531	3.1144		2.5797	1.7534	3.7707	4.3254	3.7651
H14	2.1859	3.4655	3.7388	2.8865	4.0856	2.8405	2.7685	1.0841	3.8271	3.1811	3.1144	1.7531	2.5797		3.7707	1.7534	3.7651	4.3254
H15	2.1775	2.7607	3.1073	3.5742	4.4298	2.7610	1.0864	3.4709	2.5418	3.7471	1.7557	3.7653	1.7534	3.7707		4.3197	3.7639	2.5643
H16	2.1775	2.7607	3.1073	3.5742	4.4298	2.7610	3.4709	1.0864	3.7471	2.5418	3.7653	1.7557	3.7707	1.7534	4.3197		2.5643	3.7639
H17	2.1822	1.0864	1.7543	4.4542	4.9745	2.7156	3.4629	2.7515	3.0252	2.4633	3.7279	3.0633	4.3254	3.7651	3.7639	2.5643		1.7573
H18	2.1822	1.0864	1.7543	4.4542	4.9745	2.7156	2.7515	3.4629	2.4633	3.0252	3.0633	3.7279	3.7651	4.3254	2.5643	3.7639	1.7573

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	110.579	C1	C2	H17	111.348
C1	C2	H18	111.348	C1	C6	S4	113.920
C1	C6	H9	109.281	C1	C6	H10	109.281
C1	C7	H11	110.241	C1	C7	H13	111.943
C1	C7	H15	111.123	C1	C8	H12	110.241
C1	C8	H14	111.943	C1	C8	H16	111.123
C2	C1	C6	106.704	C2	C1	C7	108.986
C2	C1	C8	108.986	H3	C2	H17	107.724
H3	C2	H18	107.724	S4	C6	H9	108.004
S4	C6	H10	108.004	H5	S4	C6	96.932
C6	C1	C7	111.051	C6	C1	C8	111.051
C7	C1	C8	109.969	H9	C6	H10	108.197
H11	C7	H13	107.769	H11	C7	H15	107.836
H12	C8	H14	107.769	H12	C8	H16	107.836
H13	C7	H15	107.767	H14	C8	H16	107.767
H17	C2	H18	107.960

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	C	-0.096	0.806
2	C	-0.307	-0.339
3	H	0.118	0.061
4	S	-0.025	-0.398
5	H	0.044	0.231
6	C	-0.344	-0.365
7	C	-0.307	-0.355
8	C	-0.307	-0.355
9	H	0.145	0.116
10	H	0.145	0.116
11	H	0.111	0.050
12	H	0.111	0.050
13	H	0.131	0.092
14	H	0.131	0.092
15	H	0.111	0.050
16	H	0.111	0.050
17	H	0.112	0.048
18	H	0.112	0.048

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

	x	y	z	Total
	-1.402	1.082	0.000	1.771
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.735	3.322	0.000
y	3.322	-48.365	0.000
z	0.000	0.000	-49.460

Traceless
	x	y	z
x	2.178	3.322	0.000
y	3.322	-0.268	0.000
z	0.000	0.000	-1.910

Polar
3z²-r²	-3.821
x²-y²	1.630
xy	3.322
xz	0.000
yz	0.000

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

	x	y	z
x	9.316	-0.074	0.000
y	-0.074	11.611	0.000
z	0.000	0.000	8.854

<r²> (average value of r²) Å²

<r²>	245.085
(<r²>)^1/2	15.655

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

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

States and conformations

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