CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-595.990310
Energy at 298.15K
HF Energy	-595.990310
Nuclear repulsion energy	316.257324

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 TPSSh/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2999	57.13
2	A'	3106	2990	86.56
3	A'	3101	2985	1.00
4	A'	3053	2939	29.90
5	A'	3036	2922	18.23
6	A'	3026	2913	37.12
7	A'	2714	2612	13.90
8	A'	1533	1476	13.29
9	A'	1524	1467	9.97
10	A'	1503	1447	0.01
11	A'	1490	1434	4.56
12	A'	1441	1387	7.92
13	A'	1407	1354	6.31
14	A'	1317	1268	20.84
15	A'	1275	1227	10.00
16	A'	1223	1177	14.98
17	A'	1051	1012	0.27
18	A'	958	922	0.72
19	A'	932	897	0.39
20	A'	875	842	6.25
21	A'	761	732	4.74
22	A'	690	664	0.26
23	A'	438	422	2.40
24	A'	376	362	0.45
25	A'	304	292	0.28
26	A'	246	237	0.01
27	A'	191	184	1.65
28	A"	3113	2996	17.36
29	A"	3110	2993	20.59
30	A"	3102	2986	27.90
31	A"	3099	2983	7.29
32	A"	3030	2916	46.24
33	A"	1523	1466	6.02
34	A"	1502	1445	0.01
35	A"	1497	1441	0.09
36	A"	1413	1360	8.64
37	A"	1304	1256	0.61
38	A"	1151	1108	2.42
39	A"	1048	1009	1.30
40	A"	956	920	0.01
41	A"	939	904	0.01
42	A"	879	846	1.66
43	A"	395	380	0.06
44	A"	318	306	0.10
45	A"	264	254	0.03
46	A"	210	203	0.03
47	A"	120	116	1.62
48	A"	100i	96i	21.11

Unscaled Zero Point Vibrational Energy (zpe) 34780.3 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 33476.1 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 TPSSh/6-31+G**

A	B	C
0.14372	0.05652	0.05614

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.670	0.428	0.000
C2	1.182	1.884	0.000
H3	2.278	1.900	0.000
S4	-1.661	-1.168	0.000
H5	-2.927	-0.716	0.000
C6	-0.873	0.501	0.000
C7	1.182	-0.291	1.262
C8	1.182	-0.291	-1.262
H9	-1.209	1.044	0.890
H10	-1.209	1.044	-0.890
H11	2.278	-0.280	1.285
H12	2.278	-0.280	-1.285
H13	0.854	-1.335	1.293
H14	0.854	-1.335	-1.293
H15	0.818	0.202	2.171
H16	0.818	0.202	-2.171
H17	0.837	2.427	-0.888
H18	0.837	2.427	0.888

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5434	2.1801	2.8244	3.7743	1.5442	1.5406	1.5406	2.1679	2.1679	2.1773	2.1773	2.1943	2.1943	2.1879	2.1879	2.1938	2.1938
C2	1.5434		1.0958	4.1709	4.8628	2.4770	2.5149	2.5149	2.6863	2.6863	2.7450	2.7450	3.4846	3.4846	2.7702	2.7702	1.0965	1.0965
H3	2.1801	1.0958		4.9924	5.8255	3.4473	2.7559	2.7559	3.6992	3.6992	2.5306	2.5306	3.7637	3.7637	3.1187	3.1187	1.7725	1.7725
S4	2.8244	4.1709	4.9924		1.3447	1.8458	3.2316	3.2316	2.4264	2.4264	4.2372	4.2372	2.8322	2.8322	3.5688	3.5688	4.4670	4.4670
H5	3.7743	4.8628	5.8255	1.3447		2.3878	4.3197	4.3197	2.6154	2.6154	5.3792	5.3792	4.0435	4.0435	4.4256	4.4256	4.9839	4.9839
C6	1.5442	2.4770	3.4473	1.8458	2.3878		2.5386	2.5386	1.0950	1.0950	3.4915	3.4915	2.8329	2.8329	2.7683	2.7683	2.7244	2.7244
C7	1.5406	2.5149	2.7559	3.2316	4.3197	2.5386		2.5244	2.7639	3.4830	1.0961	2.7733	1.0949	2.7793	1.0963	3.4875	3.4831	2.7658
C8	1.5406	2.5149	2.7559	3.2316	4.3197	2.5386	2.5244		3.4830	2.7639	2.7733	1.0961	2.7793	1.0949	3.4875	1.0963	2.7658	3.4831
H9	2.1679	2.6863	3.6992	2.4264	2.6154	1.0950	2.7639	3.4830		1.7795	3.7507	4.3177	3.1746	3.8312	2.5417	3.7666	3.0433	2.4702
H10	2.1679	2.6863	3.6992	2.4264	2.6154	1.0950	3.4830	2.7639	1.7795		4.3177	3.7507	3.8312	3.1746	3.7666	2.5417	2.4702	3.0433
H11	2.1773	2.7450	2.5306	4.2372	5.3792	3.4915	1.0961	2.7733	3.7507	4.3177		2.5709	1.7726	3.1286	1.7740	3.7828	3.7586	3.0923
H12	2.1773	2.7450	2.5306	4.2372	5.3792	3.4915	2.7733	1.0961	4.3177	3.7507	2.5709		3.1286	1.7726	3.7828	1.7740	3.0923	3.7586
H13	2.1943	3.4846	3.7637	2.8322	4.0435	2.8329	1.0949	2.7793	3.1746	3.8312	1.7726	3.1286		2.5852	1.7711	3.7897	4.3487	3.7844
H14	2.1943	3.4846	3.7637	2.8322	4.0435	2.8329	2.7793	1.0949	3.8312	3.1746	3.1286	1.7726	2.5852		3.7897	1.7711	3.7844	4.3487
H15	2.1879	2.7702	3.1187	3.5688	4.4256	2.7683	1.0963	3.4875	2.5417	3.7666	1.7740	3.7828	1.7711	3.7897		4.3421	3.7826	2.5687
H16	2.1879	2.7702	3.1187	3.5688	4.4256	2.7683	3.4875	1.0963	3.7666	2.5417	3.7828	1.7740	3.7897	1.7711	4.3421		2.5687	3.7826
H17	2.1938	1.0965	1.7725	4.4670	4.9839	2.7244	3.4831	2.7658	3.0433	2.4702	3.7586	3.0923	4.3487	3.7844	3.7826	2.5687		1.7755
H18	2.1938	1.0965	1.7725	4.4670	4.9839	2.7244	2.7658	3.4831	2.4702	3.0433	3.0923	3.7586	3.7844	4.3487	2.5687	3.7826	1.7755

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	110.239	C1	C2	H17	111.278
C1	C2	H18	111.278	C1	C6	S4	112.552
C1	C6	H9	109.274	C1	C6	H10	109.274
C1	C7	H11	110.194	C1	C7	H13	111.610
C1	C7	H15	111.013	C1	C8	H12	110.194
C1	C8	H14	111.610	C1	C8	H16	111.013
C2	C1	C6	106.691	C2	C1	C7	109.265
C2	C1	C8	109.265	H3	C2	H17	107.897
H3	C2	H18	107.897	S4	C6	H9	108.483
S4	C6	H10	108.483	H5	S4	C6	95.625
C6	C1	C7	110.761	C6	C1	C8	110.761
C7	C1	C8	110.022	H9	C6	H10	108.700
H11	C7	H13	108.005	H11	C7	H15	108.029
H12	C8	H14	108.005	H12	C8	H16	108.029
H13	C7	H15	107.857	H14	C8	H16	107.857
H17	C2	H18	108.116

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.453
2	C	-0.550
3	H	0.157
4	S	-0.106
5	H	0.067
6	C	-0.496
7	C	-0.566
8	C	-0.566
9	H	0.185
10	H	0.185
11	H	0.150
12	H	0.150
13	H	0.165
14	H	0.165
15	H	0.150
16	H	0.150
17	H	0.152
18	H	0.152

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

	x	y	z	Total
	0.167	1.711	0.000	1.719
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	12.671	1.291	0.000
y	1.291	11.943	0.000
z	0.000	0.000	11.015

<r²> (average value of r²) Å²

<r²>	245.412
(<r²>)^1/2	15.666

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

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

States and conformations

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