CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-593.893907
Energy at 298.15K	-593.907204
Nuclear repulsion energy	317.271997

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	2946	80.61
2	A'	3241	2931	129.58
3	A'	3229	2920	2.30
4	A'	3218	2910	34.40
5	A'	3184	2880	15.88
6	A'	3171	2867	31.04
7	A'	2831	2561	16.01
8	A'	1654	1496	12.27
9	A'	1646	1489	7.33
10	A'	1624	1469	1.73
11	A'	1617	1462	4.10
12	A'	1574	1424	7.19
13	A'	1543	1396	4.74
14	A'	1459	1320	28.63
15	A'	1391	1258	13.23
16	A'	1334	1207	17.56
17	A'	1150	1040	0.53
18	A'	1046	946	0.57
19	A'	1007	910	0.56
20	A'	960	868	5.72
21	A'	825	746	5.33
22	A'	734	664	0.56
23	A'	490	443	2.34
24	A'	421	381	0.34
25	A'	342	309	0.47
26	A'	289	261	0.01
27	A'	216	195	1.51
28	A"	3267	2955	42.39
29	A"	3250	2939	5.18
30	A"	3232	2923	55.35
31	A"	3227	2918	1.80
32	A"	3175	2872	47.70
33	A"	1644	1487	6.26
34	A"	1621	1466	0.01
35	A"	1616	1462	0.15
36	A"	1548	1400	7.67
37	A"	1424	1288	0.48
38	A"	1263	1142	4.48
39	A"	1148	1038	2.30
40	A"	1049	949	0.01
41	A"	1019	921	0.02
42	A"	954	863	2.90
43	A"	444	401	0.00
44	A"	357	323	0.22
45	A"	302	273	0.01
46	A"	246	223	0.58
47	A"	156	141	12.89
48	A"	55	50	17.00

Unscaled Zero Point Vibrational Energy (zpe) 37224.6 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 33665.9 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/6-311G*

A	B	C
0.14486	0.05651	0.05611

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.795	0.000
C2	-0.964	1.992	0.000
H3	-0.414	2.928	0.000
S4	0.090	-2.039	0.000
H5	-0.955	-2.863	0.000
C6	-0.872	-0.476	0.000
C7	0.878	0.862	1.257
C8	0.878	0.862	-1.257
H9	-1.506	-0.477	0.876
H10	-1.506	-0.477	-0.876
H11	1.423	1.800	1.289
H12	1.423	1.800	-1.289
H13	1.606	0.060	1.290
H14	1.606	0.060	-1.290
H15	0.279	0.798	2.160
H16	0.279	0.798	-2.160
H17	-1.604	1.989	-0.877
H18	-1.604	1.989	0.877

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5370	2.1730	2.8353	3.7807	1.5412	1.5348	1.5348	2.1579	2.1579	2.1669	2.1669	2.1869	2.1869	2.1784	2.1784	2.1831	2.1831
C2	1.5370		1.0853	4.1667	4.8554	2.4700	2.5003	2.5003	2.6763	2.6763	2.7194	2.7194	3.4644	3.4644	2.7641	2.7641	1.0859	1.0859
H3	2.1730	1.0853		4.9925	5.8164	3.4347	2.7424	2.7424	3.6823	3.6823	2.5118	2.5118	3.7380	3.7380	3.1125	3.1125	1.7515	1.7515
S4	2.8353	4.1667	4.9925		1.3310	1.8352	3.2578	3.2578	2.3989	2.3989	4.2629	4.2629	2.8919	2.8919	3.5704	3.5704	4.4562	4.4562
H5	3.7807	4.8554	5.8164	1.3310		2.3886	4.3374	4.3374	2.6006	2.6006	5.3906	5.3906	4.0941	4.0941	4.4261	4.4261	4.9727	4.9727
C6	1.5412	2.4700	3.4347	1.8352	2.3886		2.5360	2.5360	1.0820	1.0820	3.4794	3.4794	2.8439	2.8439	2.7593	2.7593	2.7163	2.7163
C7	1.5348	2.5003	2.7424	3.2578	4.3374	2.5360		2.5138	2.7611	3.4685	1.0855	2.7671	1.0834	2.7672	1.0859	3.4700	3.4619	2.7521
C8	1.5348	2.5003	2.7424	3.2578	4.3374	2.5360	2.5138		3.4685	2.7611	2.7671	1.0855	2.7672	1.0834	3.4700	1.0859	2.7521	3.4619
H9	2.1579	2.6763	3.6823	2.3989	2.6006	1.0820	2.7611	3.4685		1.7529	3.7334	4.2960	3.1850	3.8295	2.5421	3.7465	3.0276	2.4679
H10	2.1579	2.6763	3.6823	2.3989	2.6006	1.0820	3.4685	2.7611	1.7529		4.2960	3.7334	3.8295	3.1850	3.7465	2.5421	2.4679	3.0276
H11	2.1669	2.7194	2.5118	4.2629	5.3906	3.4794	1.0855	2.7671	3.7334	4.2960		2.5772	1.7499	3.1159	1.7531	3.7695	3.7267	3.0605
H12	2.1669	2.7194	2.5118	4.2629	5.3906	3.4794	2.7671	1.0855	4.2960	3.7334	2.5772		3.1159	1.7499	3.7695	1.7531	3.0605	3.7267
H13	2.1869	3.4644	3.7380	2.8919	4.0941	2.8439	1.0834	2.7672	3.1850	3.8295	1.7499	3.1159		2.5791	1.7501	3.7692	4.3263	3.7672
H14	2.1869	3.4644	3.7380	2.8919	4.0941	2.8439	2.7672	1.0834	3.8295	3.1850	3.1159	1.7499	2.5791		3.7692	1.7501	3.7672	4.3263
H15	2.1784	2.7641	3.1125	3.5704	4.4261	2.7593	1.0859	3.4700	2.5421	3.7465	1.7531	3.7695	1.7501	3.7692		4.3208	3.7671	2.5710
H16	2.1784	2.7641	3.1125	3.5704	4.4261	2.7593	3.4700	1.0859	3.7465	2.5421	3.7695	1.7531	3.7692	1.7501	4.3208		2.5710	3.7671
H17	2.1831	1.0859	1.7515	4.4562	4.9727	2.7163	3.4619	2.7521	3.0276	2.4679	3.7267	3.0605	4.3263	3.7672	3.7671	2.5710		1.7546
H18	2.1831	1.0859	1.7515	4.4562	4.9727	2.7163	2.7521	3.4619	2.4679	3.0276	3.0605	3.7267	3.7672	4.3263	2.5710	3.7671	1.7546

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	110.741	C1	C2	H17	111.514
C1	C2	H18	111.514	C1	C6	S4	113.942
C1	C6	H9	109.448	C1	C6	H10	109.448
C1	C7	H11	110.402	C1	C7	H13	112.140
C1	C7	H15	111.294	C1	C8	H12	110.402
C1	C8	H14	112.140	C1	C8	H16	111.294
C2	C1	C6	106.720	C2	C1	C7	108.969
C2	C1	C8	108.969	H3	C2	H17	107.549
H3	C2	H18	107.549	S4	C6	H9	107.824
S4	C6	H10	107.824	H5	S4	C6	96.653
C6	C1	C7	111.064	C6	C1	C8	111.064
C7	C1	C8	109.961	H9	C6	H10	108.193
H11	C7	H13	107.573	H11	C7	H15	107.677
H12	C8	H14	107.573	H12	C8	H16	107.677
H13	C7	H15	107.561	H14	C8	H16	107.561
H17	C2	H18	107.786

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.169	0.931	0.966
2	C	-0.586	-0.373	-0.565
3	H	0.216	0.064	0.125
4	S	-0.116	-0.404	-0.391
5	H	0.132	0.233	0.248
6	C	-0.524	-0.380	-0.587
7	C	-0.587	-0.397	-0.602
8	C	-0.587	-0.397	-0.602
9	H	0.243	0.112	0.189
10	H	0.243	0.112	0.189
11	H	0.211	0.053	0.116
12	H	0.211	0.053	0.116
13	H	0.235	0.096	0.168
14	H	0.235	0.096	0.168
15	H	0.210	0.052	0.121
16	H	0.210	0.052	0.121
17	H	0.212	0.049	0.109
18	H	0.212	0.049	0.109

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

	x	y	z	Total
	-1.428	1.116	0.000	1.812
CHELPG
AIM
ESP	-1.462	1.058	0.000	1.805

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.142	3.460	0.000
y	3.460	-48.953	0.000
z	0.000	0.000	-50.147

Traceless
	x	y	z
x	2.408	3.460	0.000
y	3.460	-0.309	0.000
z	0.000	0.000	-2.099

Polar
3z²-r²	-4.199
x²-y²	1.812
xy	3.460
xz	0.000
yz	0.000

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

	x	y	z
x	9.876	-0.162	0.000
y	-0.162	12.221	0.000
z	0.000	0.000	9.110

<r²> (average value of r²) Å²

<r²>	245.386
(<r²>)^1/2	15.665

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

using model chemistry: HF/6-311G*

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/6-311G*

States and conformations

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