CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVTZ

	hartrees
Energy at 0K	-593.945279
Energy at 298.15K	-593.958568
Nuclear repulsion energy	317.709852

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	2943	67.78
2	A'	3218	2929	109.08
3	A'	3207	2919	2.66
4	A'	3194	2907	28.92
5	A'	3162	2878	13.98
6	A'	3150	2866	27.69
7	A'	2853	2597	5.88
8	A'	1636	1489	11.23
9	A'	1629	1483	7.57
10	A'	1609	1464	1.93
11	A'	1602	1458	3.30
12	A'	1560	1419	7.01
13	A'	1528	1391	5.55
14	A'	1437	1308	14.50
15	A'	1384	1260	12.91
16	A'	1326	1206	15.06
17	A'	1144	1041	0.25
18	A'	1038	945	0.12
19	A'	1000	910	0.36
20	A'	952	866	5.73
21	A'	822	748	4.57
22	A'	731	665	0.30
23	A'	488	444	1.71
24	A'	419	381	0.19
25	A'	339	308	0.41
26	A'	282	257	0.01
27	A'	215	196	1.50
28	A"	3242	2951	33.84
29	A"	3227	2937	4.16
30	A"	3209	2921	46.49
31	A"	3205	2917	0.98
32	A"	3154	2870	42.18
33	A"	1626	1480	4.50
34	A"	1605	1461	0.09
35	A"	1601	1457	0.16
36	A"	1534	1396	8.04
37	A"	1413	1286	1.17
38	A"	1247	1135	1.88
39	A"	1139	1037	1.18
40	A"	1043	949	0.01
41	A"	1013	922	0.00
42	A"	947	861	1.21
43	A"	440	401	0.00
44	A"	353	321	0.17
45	A"	293	267	0.00
46	A"	234	213	0.38
47	A"	159	144	9.17
48	A"	63	58	10.77

Unscaled Zero Point Vibrational Energy (zpe) 36951.4 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 33629.5 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/cc-pVTZ

A	B	C
0.14530	0.05666	0.05626

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.794	0.000
C2	-0.962	1.991	0.000
H3	-0.409	2.924	0.000
S4	0.090	-2.035	0.000
H5	-0.948	-2.865	0.000
C6	-0.871	-0.475	0.000
C7	0.878	0.860	1.255
C8	0.878	0.860	-1.255
H9	-1.504	-0.476	0.876
H10	-1.504	-0.476	-0.876
H11	1.424	1.796	1.282
H12	1.424	1.796	-1.282
H13	1.600	0.055	1.287
H14	1.600	0.055	-1.287
H15	0.276	0.801	2.156
H16	0.276	0.801	-2.156
H17	-1.599	1.985	-0.877
H18	-1.599	1.985	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		1.5354	2.1684	2.8311	3.7804	1.5399	1.5331	1.5331	2.1549	2.1549	2.1624	2.1624	2.1820	2.1820	2.1738	2.1738	2.1782	2.1782
C2	1.5354		1.0840	4.1616	4.8564	2.4682	2.4976	2.4976	2.6735	2.6735	2.7154	2.7154	3.4591	3.4591	2.7566	2.7566	1.0846	1.0846
H3	2.1684	1.0840		4.9842	5.8141	3.4304	2.7367	2.7367	3.6775	3.6775	2.5050	2.5050	3.7311	3.7311	3.1027	3.1027	1.7517	1.7517
S4	2.8311	4.1616	4.9842		1.3288	1.8323	3.2530	3.2530	2.3959	2.3959	4.2552	4.2552	2.8819	2.8819	3.5675	3.5675	4.4478	4.4478
H5	3.7804	4.8564	5.8141	1.3288		2.3911	4.3347	4.3347	2.6051	2.6051	5.3853	5.3853	4.0835	4.0835	4.4257	4.4257	4.9714	4.9714
C6	1.5399	2.4682	3.4304	1.8323	2.3911		2.5335	2.5335	1.0808	1.0808	3.4747	3.4747	2.8360	2.8360	2.7558	2.7558	2.7113	2.7113
C7	1.5331	2.4976	2.7367	3.2530	4.3347	2.5335		2.5108	2.7572	3.4643	1.0842	2.7593	1.0823	2.7626	1.0847	3.4647	3.4565	2.7464
C8	1.5331	2.4976	2.7367	3.2530	4.3347	2.5335	2.5108		3.4643	2.7572	2.7593	1.0842	2.7626	1.0823	3.4647	1.0847	2.7464	3.4565
H9	2.1549	2.6735	3.6775	2.3959	2.6051	1.0808	2.7572	3.4643		1.7522	3.7286	4.2890	3.1758	3.8202	2.5374	3.7409	3.0227	2.4622
H10	2.1549	2.6735	3.6775	2.3959	2.6051	1.0808	3.4643	2.7572	1.7522		4.2890	3.7286	3.8202	3.1758	3.7409	2.5374	2.4622	3.0227
H11	2.1624	2.7154	2.5050	4.2552	5.3853	3.4747	1.0842	2.7593	3.7286	4.2890		2.5642	1.7503	3.1083	1.7530	3.7591	3.7201	3.0563
H12	2.1624	2.7154	2.5050	4.2552	5.3853	3.4747	2.7593	1.0842	4.2890	3.7286	2.5642		3.1083	1.7503	3.7591	1.7530	3.0563	3.7201
H13	2.1820	3.4591	3.7311	2.8819	4.0835	2.8360	1.0823	2.7626	3.1758	3.8202	1.7503	3.1083		2.5731	1.7505	3.7630	4.3175	3.7585
H14	2.1820	3.4591	3.7311	2.8819	4.0835	2.8360	2.7626	1.0823	3.8202	3.1758	3.1083	1.7503	2.5731		3.7630	1.7505	3.7585	4.3175
H15	2.1738	2.7566	3.1027	3.5675	4.4257	2.7558	1.0847	3.4647	2.5374	3.7409	1.7530	3.7591	1.7505	3.7630		4.3124	3.7579	2.5604
H16	2.1738	2.7566	3.1027	3.5675	4.4257	2.7558	3.4647	1.0847	3.7409	2.5374	3.7591	1.7530	3.7630	1.7505	4.3124		2.5604	3.7579
H17	2.1782	1.0846	1.7517	4.4478	4.9714	2.7113	3.4565	2.7464	3.0227	2.4622	3.7201	3.0563	4.3175	3.7585	3.7579	2.5604		1.7544
H18	2.1782	1.0846	1.7517	4.4478	4.9714	2.7113	2.7464	3.4565	2.4622	3.0227	3.0563	3.7201	3.7585	4.3175	2.5604	3.7579	1.7544

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	110.570	C1	C2	H17	111.319
C1	C2	H18	111.319	C1	C6	S4	113.906
C1	C6	H9	109.372	C1	C6	H10	109.372
C1	C7	H11	110.234	C1	C7	H13	111.932
C1	C7	H15	111.121	C1	C8	H12	110.234
C1	C8	H14	111.932	C1	C8	H16	111.121
C2	C1	C6	106.756	C2	C1	C7	108.962
C2	C1	C8	108.962	H3	C2	H17	107.758
H3	C2	H18	107.758	S4	C6	H9	107.866
S4	C6	H10	107.866	H5	S4	C6	97.016
C6	C1	C7	111.065	C6	C1	C8	111.065
C7	C1	C8	109.938	H9	C6	H10	108.309
H11	C7	H13	107.784	H11	C7	H15	107.846
H12	C8	H14	107.784	H12	C8	H16	107.846
H13	C7	H15	107.763	H14	C8	H16	107.763
H17	C2	H18	107.962

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.023	0.865	0.884
2	C	-0.312	-0.350	-0.533
3	H	0.106	0.061	0.120
4	S	-0.209	-0.389	-0.371
5	H	0.091	0.215	0.226
6	C	-0.143	-0.338	-0.525
7	C	-0.305	-0.380	-0.562
8	C	-0.305	-0.380	-0.562
9	H	0.122	0.102	0.172
10	H	0.122	0.102	0.172
11	H	0.103	0.051	0.109
12	H	0.103	0.051	0.109
13	H	0.121	0.096	0.160
14	H	0.121	0.096	0.160
15	H	0.101	0.053	0.117
16	H	0.101	0.053	0.117
17	H	0.104	0.046	0.104
18	H	0.104	0.046	0.104

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

	x	y	z	Total
	-1.304	1.075	0.000	1.690
CHELPG
AIM
ESP	-1.331	1.075	0.000	1.711

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.779	3.146	0.000
y	3.146	-48.603	0.000
z	0.000	0.000	-49.431

Traceless
	x	y	z
x	2.238	3.146	0.000
y	3.146	-0.498	0.000
z	0.000	0.000	-1.741

Polar
3z²-r²	-3.481
x²-y²	1.824
xy	3.146
xz	0.000
yz	0.000

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

	x	y	z
x	10.525	-0.176	0.000
y	-0.176	12.904	0.000
z	0.000	0.000	9.967

<r²> (average value of r²) Å²

<r²>	244.469
(<r²>)^1/2	15.635

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

using model chemistry: HF/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: HF/cc-pVTZ

States and conformations

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