CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-593.873071
Energy at 298.15K	-593.886352
Nuclear repulsion energy	317.320174

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	2943	63.27
2	A'	3236	2930	95.15
3	A'	3225	2921	2.36
4	A'	3203	2901	27.88
5	A'	3172	2872	12.27
6	A'	3159	2861	26.03
7	A'	2867	2596	7.00
8	A'	1636	1481	9.04
9	A'	1630	1476	5.97
10	A'	1608	1456	1.39
11	A'	1601	1450	3.83
12	A'	1560	1412	6.16
13	A'	1528	1384	4.02
14	A'	1437	1302	17.74
15	A'	1384	1253	14.36
16	A'	1325	1200	16.66
17	A'	1143	1035	0.36
18	A'	1038	940	0.28
19	A'	1000	906	0.37
20	A'	954	864	5.86
21	A'	823	745	4.82
22	A'	731	662	0.38
23	A'	487	441	1.77
24	A'	418	379	0.21
25	A'	339	307	0.45
26	A'	284	257	0.01
27	A'	216	195	1.51
28	A"	3256	2949	31.81
29	A"	3244	2937	4.25
30	A"	3227	2922	40.34
31	A"	3223	2919	0.79
32	A"	3164	2865	36.81
33	A"	1627	1473	3.55
34	A"	1604	1453	0.06
35	A"	1601	1450	0.19
36	A"	1534	1389	6.91
37	A"	1412	1278	1.43
38	A"	1246	1128	1.96
39	A"	1138	1031	0.99
40	A"	1040	942	0.00
41	A"	1011	916	0.01
42	A"	945	856	1.23
43	A"	440	398	0.00
44	A"	354	320	0.14
45	A"	295	267	0.00
46	A"	237	214	0.41
47	A"	164	149	11.18
48	A"	68	61	10.96

Unscaled Zero Point Vibrational Energy (zpe) 37041.6 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 33541.1 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 HF/6-31G(2df,p)

A	B	C
0.14480	0.05655	0.05615

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.794	0.000
C2	-0.965	1.992	0.000
H3	-0.412	2.927	0.000
S4	0.090	-2.037	0.000
H5	-0.947	-2.865	0.000
C6	-0.872	-0.478	0.000
C7	0.879	0.862	1.258
C8	0.879	0.862	-1.258
H9	-1.506	-0.479	0.878
H10	-1.506	-0.479	-0.878
H11	1.424	1.801	1.284
H12	1.424	1.801	-1.284
H13	1.605	0.057	1.288
H14	1.605	0.057	-1.288
H15	0.276	0.800	2.160
H16	0.276	0.800	-2.160
H17	-1.604	1.985	-0.879
H18	-1.604	1.985	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		1.5381	2.1720	2.8325	3.7795	1.5428	1.5357	1.5357	2.1587	2.1587	2.1659	2.1659	2.1858	2.1858	2.1775	2.1775	2.1820	2.1820
C2	1.5381		1.0860	4.1647	4.8568	2.4724	2.5017	2.5017	2.6775	2.6775	2.7190	2.7190	3.4652	3.4652	2.7617	2.7617	1.0866	1.0866
H3	2.1720	1.0860		4.9889	5.8162	3.4363	2.7407	2.7407	3.6833	3.6833	2.5075	2.5075	3.7367	3.7367	3.1083	3.1083	1.7553	1.7553
S4	2.8325	4.1647	4.9889		1.3269	1.8312	3.2567	3.2567	2.3969	2.3969	4.2614	4.2614	2.8873	2.8873	3.5704	3.5704	4.4511	4.4511
H5	3.7795	4.8568	5.8162	1.3269		2.3874	4.3362	4.3362	2.6030	2.6030	5.3890	5.3890	4.0872	4.0872	4.4263	4.4263	4.9718	4.9718
C6	1.5428	2.4724	3.4363	1.8312	2.3874		2.5384	2.5384	1.0830	1.0830	3.4811	3.4811	2.8424	2.8424	2.7601	2.7601	2.7156	2.7156
C7	1.5357	2.5017	2.7407	3.2567	4.3362	2.5384		2.5151	2.7622	3.4707	1.0863	2.7642	1.0844	2.7667	1.0867	3.4706	3.4624	2.7508
C8	1.5357	2.5017	2.7407	3.2567	4.3362	2.5384	2.5151		3.4707	2.7622	2.7642	1.0863	2.7667	1.0844	3.4706	1.0867	2.7508	3.4624
H9	2.1587	2.6775	3.6833	2.3969	2.6030	1.0830	2.7622	3.4707		1.7558	3.7349	4.2965	3.1832	3.8282	2.5410	3.7471	3.0272	2.4653
H10	2.1587	2.6775	3.6833	2.3969	2.6030	1.0830	3.4707	2.7622	1.7558		4.2965	3.7349	3.8282	3.1832	3.7471	2.5410	2.4653	3.0272
H11	2.1659	2.7190	2.5075	4.2614	5.3890	3.4811	1.0863	2.7642	3.7349	4.2965		2.5688	1.7537	3.1133	1.7565	3.7659	3.7257	3.0603
H12	2.1659	2.7190	2.5075	4.2614	5.3890	3.4811	2.7642	1.0863	4.2965	3.7349	2.5688		3.1133	1.7537	3.7659	1.7565	3.0603	3.7257
H13	2.1858	3.4652	3.7367	2.8873	4.0872	2.8424	1.0844	2.7667	3.1832	3.8282	1.7537	3.1133		2.5760	1.7541	3.7688	4.3250	3.7653
H14	2.1858	3.4652	3.7367	2.8873	4.0872	2.8424	2.7667	1.0844	3.8282	3.1832	3.1133	1.7537	2.5760		3.7688	1.7541	3.7653	4.3250
H15	2.1775	2.7617	3.1083	3.5704	4.4263	2.7601	1.0867	3.4706	2.5410	3.7471	1.7565	3.7659	1.7541	3.7688		4.3197	3.7646	2.5649
H16	2.1775	2.7617	3.1083	3.5704	4.4263	2.7601	3.4706	1.0867	3.7471	2.5410	3.7659	1.7565	3.7688	1.7541	4.3197		2.5649	3.7646
H17	2.1820	1.0866	1.7553	4.4511	4.9718	2.7156	3.4624	2.7508	3.0272	2.4653	3.7257	3.0603	4.3250	3.7653	3.7646	2.5649		1.7579
H18	2.1820	1.0866	1.7553	4.4511	4.9718	2.7156	2.7508	3.4624	2.4653	3.0272	3.0603	3.7257	3.7653	4.3250	2.5649	3.7646	1.7579

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	110.538	C1	C2	H17	111.308
C1	C2	H18	111.308	C1	C6	S4	113.903
C1	C6	H9	109.343	C1	C6	H10	109.343
C1	C7	H11	110.213	C1	C7	H13	111.923
C1	C7	H15	111.110	C1	C8	H12	110.213
C1	C8	H14	111.923	C1	C8	H16	111.110
C2	C1	C6	106.734	C2	C1	C7	108.948
C2	C1	C8	108.948	H3	C2	H17	107.780
H3	C2	H18	107.780	S4	C6	H9	107.898
S4	C6	H10	107.898	H5	S4	C6	96.921
C6	C1	C7	111.086	C6	C1	C8	111.086
C7	C1	C8	109.943	H9	C6	H10	108.307
H11	C7	H13	107.779	H11	C7	H15	107.867
H12	C8	H14	107.779	H12	C8	H16	107.867
H13	C7	H15	107.791	H14	C8	H16	107.791
H17	C2	H18	107.974

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.044
2	C	-0.410
3	H	0.137
4	S	-0.257
5	H	0.160
6	C	-0.259
7	C	-0.412
8	C	-0.412
9	H	0.153
10	H	0.153
11	H	0.132
12	H	0.132
13	H	0.153
14	H	0.153
15	H	0.132
16	H	0.132
17	H	0.133
18	H	0.133

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

	x	y	z	Total
	-1.345	1.124	0.000	1.753
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.369	3.241	0.000
y	3.241	-48.291	0.000
z	0.000	0.000	-49.188

Traceless
	x	y	z
x	2.371	3.241	0.000
y	3.241	-0.512	0.000
z	0.000	0.000	-1.858

Polar
3z²-r²	-3.717
x²-y²	1.922
xy	3.241
xz	0.000
yz	0.000

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

	x	y	z
x	9.614	-0.119	0.000
y	-0.119	11.939	0.000
z	0.000	0.000	9.334

<r²> (average value of r²) Å²

<r²>	244.754
(<r²>)^1/2	15.645

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

using model chemistry: HF/6-31G(2df,p)

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(2df,p)

States and conformations

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