CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-593.947025
Energy at 298.15K	-593.960309
Nuclear repulsion energy	317.686195

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	2944	67.07
2	A'	3218	2930	106.52
3	A'	3207	2920	3.37
4	A'	3196	2909	27.21
5	A'	3162	2879	14.08
6	A'	3150	2868	27.53
7	A'	2855	2599	4.02
8	A'	1635	1489	11.58
9	A'	1629	1483	8.03
10	A'	1608	1464	1.80
11	A'	1601	1458	3.42
12	A'	1559	1419	7.09
13	A'	1527	1390	5.43
14	A'	1436	1308	14.58
15	A'	1383	1259	12.86
16	A'	1325	1206	15.57
17	A'	1144	1041	0.23
18	A'	1037	944	0.12
19	A'	1000	910	0.39
20	A'	951	866	5.41
21	A'	820	747	4.87
22	A'	730	665	0.38
23	A'	488	444	1.69
24	A'	419	381	0.18
25	A'	339	308	0.41
26	A'	283	257	0.01
27	A'	215	196	1.50
28	A"	3243	2953	28.30
29	A"	3227	2938	4.85
30	A"	3210	2922	46.05
31	A"	3205	2918	0.79
32	A"	3154	2872	40.83
33	A"	1626	1480	4.39
34	A"	1605	1461	0.21
35	A"	1600	1457	0.12
36	A"	1533	1395	8.08
37	A"	1412	1286	1.22
38	A"	1247	1135	1.52
39	A"	1139	1037	1.18
40	A"	1043	949	0.01
41	A"	1012	921	0.00
42	A"	945	861	1.29
43	A"	440	401	0.00
44	A"	353	321	0.19
45	A"	293	267	0.00
46	A"	234	213	0.38
47	A"	157	143	8.59
48	A"	63	57	10.50

Unscaled Zero Point Vibrational Energy (zpe) 36944.9 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 33634.6 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/aug-cc-pVTZ

A	B	C
0.14531	0.05664	0.05623

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.677	0.416	0.000
C2	1.193	1.861	0.000
H3	2.277	1.878	0.000
S4	-1.688	-1.141	0.000
H5	-2.939	-0.692	0.000
C6	-0.861	0.494	0.000
C7	1.193	-0.297	1.255
C8	1.193	-0.297	-1.255
H9	-1.193	1.032	0.876
H10	-1.193	1.032	-0.876
H11	2.277	-0.272	1.282
H12	2.277	-0.272	-1.282
H13	0.886	-1.334	1.286
H14	0.886	-1.334	-1.286
H15	0.827	0.184	2.156
H16	0.827	0.184	-2.156
H17	0.853	2.401	-0.877
H18	0.853	2.401	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		1.5353	2.1680	2.8319	3.7816	1.5401	1.5331	1.5331	2.1551	2.1551	2.1621	2.1621	2.1818	2.1818	2.1735	2.1735	2.1778	2.1778
C2	1.5353		1.0839	4.1619	4.8574	2.4680	2.4972	2.4972	2.6737	2.6737	2.7145	2.7145	3.4587	3.4587	2.7563	2.7563	1.0845	1.0845
H3	2.1680	1.0839		4.9844	5.8148	3.4300	2.7357	2.7357	3.6774	3.6774	2.5033	2.5033	3.7298	3.7298	3.1020	3.1020	1.7519	1.7519
S4	2.8319	4.1619	4.9844		1.3285	1.8326	3.2546	3.2546	2.3955	2.3955	4.2569	4.2569	2.8842	2.8842	3.5681	3.5681	4.4475	4.4475
H5	3.7816	4.8574	5.8148	1.3285		2.3923	4.3364	4.3364	2.6057	2.6057	5.3870	5.3870	4.0858	4.0858	4.4267	4.4267	4.9717	4.9717
C6	1.5401	2.4680	3.4300	1.8326	2.3923		2.5341	2.5341	1.0806	1.0806	3.4749	3.4749	2.8370	2.8370	2.7557	2.7557	2.7105	2.7105
C7	1.5331	2.4972	2.7357	3.2546	4.3364	2.5341		2.5105	2.7578	3.4647	1.0842	2.7587	1.0822	2.7620	1.0846	3.4643	3.4560	2.7458
C8	1.5331	2.4972	2.7357	3.2546	4.3364	2.5341	2.5105		3.4647	2.7578	2.7587	1.0842	2.7620	1.0822	3.4643	1.0846	2.7458	3.4560
H9	2.1551	2.6737	3.6774	2.3955	2.6057	1.0806	2.7578	3.4647		1.7522	3.7288	4.2890	3.1767	3.8208	2.5375	3.7408	3.0224	2.4619
H10	2.1551	2.6737	3.6774	2.3955	2.6057	1.0806	3.4647	2.7578	1.7522		4.2890	3.7288	3.8208	3.1767	3.7408	2.5375	2.4619	3.0224
H11	2.1621	2.7145	2.5033	4.2569	5.3870	3.4749	1.0842	2.7587	3.7288	4.2890		2.5633	1.7502	3.1075	1.7531	3.7584	3.7191	3.0552
H12	2.1621	2.7145	2.5033	4.2569	5.3870	3.4749	2.7587	1.0842	4.2890	3.7288	2.5633		3.1075	1.7502	3.7584	1.7531	3.0552	3.7191
H13	2.1818	3.4587	3.7298	2.8842	4.0858	2.8370	1.0822	2.7620	3.1767	3.8208	1.7502	3.1075		2.5721	1.7506	3.7623	4.3168	3.7579
H14	2.1818	3.4587	3.7298	2.8842	4.0858	2.8370	2.7620	1.0822	3.8208	3.1767	3.1075	1.7502	2.5721		3.7623	1.7506	3.7579	4.3168
H15	2.1735	2.7563	3.1020	3.5681	4.4267	2.7557	1.0846	3.4643	2.5375	3.7408	1.7531	3.7584	1.7506	3.7623		4.3118	3.7573	2.5598
H16	2.1735	2.7563	3.1020	3.5681	4.4267	2.7557	3.4643	1.0846	3.7408	2.5375	3.7584	1.7531	3.7623	1.7506	4.3118		2.5598	3.7573
H17	2.1778	1.0845	1.7519	4.4475	4.9717	2.7105	3.4560	2.7458	3.0224	2.4619	3.7191	3.0552	4.3168	3.7579	3.7573	2.5598		1.7545
H18	2.1778	1.0845	1.7519	4.4475	4.9717	2.7105	2.7458	3.4560	2.4619	3.0224	3.0552	3.7191	3.7579	4.3168	2.5598	3.7573	1.7545

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	110.542	C1	C2	H17	111.296
C1	C2	H18	111.296	C1	C6	S4	113.925
C1	C6	H9	109.389	C1	C6	H10	109.389
C1	C7	H11	110.218	C1	C7	H13	111.920
C1	C7	H15	111.105	C1	C8	H12	110.218
C1	C8	H14	111.920	C1	C8	H16	111.105
C2	C1	C6	106.736	C2	C1	C7	108.947
C2	C1	C8	108.947	H3	C2	H17	107.789
H3	C2	H18	107.789	S4	C6	H9	107.824
S4	C6	H10	107.824	H5	S4	C6	97.074
C6	C1	C7	111.094	C6	C1	C8	111.094
C7	C1	C8	109.928	H9	C6	H10	108.337
H11	C7	H13	107.788	H11	C7	H15	107.867
H12	C8	H14	107.788	H12	C8	H16	107.867
H13	C7	H15	107.785	H14	C8	H16	107.785
H17	C2	H18	107.977

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.560
2	C	-1.317
3	H	0.240
4	S	-0.394
5	H	-0.027
6	C	-0.437
7	C	-1.208
8	C	-1.208
9	H	0.306
10	H	0.306
11	H	0.269
12	H	0.269
13	H	0.298
14	H	0.298
15	H	0.253
16	H	0.253
17	H	0.271
18	H	0.271

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

	x	y	z	Total
	0.293	1.692	0.000	1.718
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.529	-2.315	0.000
y	-2.315	-50.159	0.000
z	0.000	0.000	-49.562

Traceless
	x	y	z
x	4.331	-2.315	0.000
y	-2.315	-2.614	0.000
z	0.000	0.000	-1.718

Polar
3z²-r²	-3.436
x²-y²	4.630
xy	-2.315
xz	0.000
yz	0.000

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

	x	y	z
x	12.595	1.182	0.000
y	1.182	11.911	0.000
z	0.000	0.000	10.988

<r²> (average value of r²) Å²

<r²>	244.622
(<r²>)^1/2	15.640

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

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

States and conformations

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