CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-593.721865
Energy at 298.15K	-593.735134
Nuclear repulsion energy	315.028488

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	2962	53.14
2	A'	3261	2944	98.94
3	A'	3250	2935	7.31
4	A'	3248	2933	20.17
5	A'	3193	2883	16.56
6	A'	3180	2871	30.40
7	A'	2687	2426	53.65
8	A'	1673	1511	17.25
9	A'	1666	1504	10.14
10	A'	1647	1487	0.30
11	A'	1635	1476	6.14
12	A'	1597	1442	10.26
13	A'	1567	1415	11.27
14	A'	1455	1314	31.46
15	A'	1410	1273	17.71
16	A'	1349	1218	17.40
17	A'	1166	1052	0.63
18	A'	1045	944	0.60
19	A'	1006	909	2.35
20	A'	928	838	11.23
21	A'	800	722	10.46
22	A'	722	651	3.10
23	A'	496	448	3.03
24	A'	427	385	0.21
25	A'	340	307	1.30
26	A'	283	255	0.01
27	A'	215	194	2.74
28	A"	3313	2991	20.21
29	A"	3275	2957	4.46
30	A"	3253	2937	52.75
31	A"	3248	2932	0.00
32	A"	3185	2876	45.56
33	A"	1664	1503	8.03
34	A"	1647	1487	0.00
35	A"	1641	1482	0.32
36	A"	1572	1420	13.46
37	A"	1439	1299	2.65
38	A"	1270	1147	2.29
39	A"	1166	1052	0.83
40	A"	1078	973	0.00
41	A"	1035	934	0.02
42	A"	960	867	1.79
43	A"	452	408	0.03
44	A"	362	326	0.20
45	A"	295	266	0.01
46	A"	242	219	0.12
47	A"	145	131	11.67
48	A"	57	51	25.46

Unscaled Zero Point Vibrational Energy (zpe) 37411.9 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 33779.2 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

A	B	C
0.14429	0.05539	0.05500

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

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.809	0.000
C2	-0.953	2.023	0.000
H3	-0.386	2.947	0.000
S4	0.092	-2.068	0.000
H5	-0.965	-2.914	0.000
C6	-0.893	-0.446	0.000
C7	0.880	0.861	1.261
C8	0.880	0.861	-1.261
H9	-1.518	-0.456	0.880
H10	-1.518	-0.456	-0.880
H11	1.443	1.788	1.285
H12	1.443	1.788	-1.285
H13	1.586	0.041	1.290
H14	1.586	0.041	-1.290
H15	0.275	0.813	2.160
H16	0.275	0.813	-2.160
H17	-1.589	2.022	-0.879
H18	-1.589	2.022	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		1.5432	2.1729	2.8781	3.8456	1.5398	1.5383	1.5383	2.1634	2.1634	2.1661	2.1661	2.1837	2.1837	2.1775	2.1775	2.1842	2.1842
C2	1.5432		1.0845	4.2220	4.9366	2.4690	2.5096	2.5096	2.6908	2.6908	2.7286	2.7286	3.4694	3.4694	2.7633	2.7633	1.0850	1.0850
H3	2.1729	1.0845		5.0377	5.8895	3.4305	2.7465	2.7465	3.6934	3.6934	2.5175	2.5175	3.7413	3.7413	3.1072	3.1072	1.7539	1.7539
S4	2.8781	4.2220	5.0377		1.3539	1.8981	3.2846	3.2846	2.4425	2.4425	4.2830	4.2830	2.8882	2.8882	3.6058	3.6058	4.5087	4.5087
H5	3.8456	4.9366	5.8895	1.3539		2.4693	4.3867	4.3867	2.6685	2.6685	5.4366	5.4366	4.1110	4.1110	4.4829	4.4829	5.0525	5.0525
C6	1.5398	2.4690	3.4305	1.8981	2.4693		2.5379	2.5379	1.0798	1.0798	3.4781	3.4781	2.8366	2.8366	2.7597	2.7597	2.7105	2.7105
C7	1.5383	2.5096	2.7465	3.2846	4.3867	2.5379		2.5211	2.7627	3.4744	1.0847	2.7668	1.0823	2.7706	1.0851	3.4740	3.4674	2.7555
C8	1.5383	2.5096	2.7465	3.2846	4.3867	2.5379	2.5211		3.4744	2.7627	2.7668	1.0847	2.7706	1.0823	3.4740	1.0851	2.7555	3.4674
H9	2.1634	2.6908	3.6934	2.4425	2.6685	1.0798	2.7627	3.4744		1.7607	3.7375	4.3004	3.1702	3.8201	2.5429	3.7514	3.0401	2.4796
H10	2.1634	2.6908	3.6934	2.4425	2.6685	1.0798	3.4744	2.7627	1.7607		4.3004	3.7375	3.8201	3.1702	3.7514	2.5429	2.4796	3.0401
H11	2.1661	2.7286	2.5175	4.2830	5.4366	3.4781	1.0847	2.7668	3.7375	4.3004		2.5698	1.7531	3.1151	1.7548	3.7658	3.7323	3.0682
H12	2.1661	2.7286	2.5175	4.2830	5.4366	3.4781	2.7668	1.0847	4.3004	3.7375	2.5698		3.1151	1.7531	3.7658	1.7548	3.0682	3.7323
H13	2.1837	3.4694	3.7413	2.8882	4.1110	2.8366	1.0823	2.7706	3.1702	3.8201	1.7531	3.1151		2.5801	1.7526	3.7707	4.3256	3.7652
H14	2.1837	3.4694	3.7413	2.8882	4.1110	2.8366	2.7706	1.0823	3.8201	3.1702	3.1151	1.7531	2.5801		3.7707	1.7526	3.7652	4.3256
H15	2.1775	2.7633	3.1072	3.6058	4.4829	2.7597	1.0851	3.4740	2.5429	3.7514	1.7548	3.7658	1.7526	3.7707		4.3201	3.7644	2.5650
H16	2.1775	2.7633	3.1072	3.6058	4.4829	2.7597	3.4740	1.0851	3.7514	2.5429	3.7658	1.7548	3.7707	1.7526	4.3201		2.5650	3.7644
H17	2.1842	1.0850	1.7539	4.5087	5.0525	2.7105	3.4674	2.7555	3.0401	2.4796	3.7323	3.0682	4.3256	3.7652	3.7644	2.5650		1.7573
H18	2.1842	1.0850	1.7539	4.5087	5.0525	2.7105	2.7555	3.4674	2.4796	3.0401	3.0682	3.7323	3.7652	4.3256	2.5650	3.7644	1.7573

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	110.347	C1	C2	H17	111.215
C1	C2	H18	111.215	C1	C6	S4	113.272
C1	C6	H9	110.113	C1	C6	H10	110.113
C1	C7	H11	110.136	C1	C7	H13	111.691
C1	C7	H15	111.022	C1	C8	H12	110.136
C1	C8	H14	111.691	C1	C8	H16	111.022
C2	C1	C6	106.419	C2	C1	C7	109.057
C2	C1	C8	109.057	H3	C2	H17	107.885
H3	C2	H18	107.885	S4	C6	H9	106.982
S4	C6	H10	106.982	H5	S4	C6	97.399
C6	C1	C7	111.075	C6	C1	C8	111.075
C7	C1	C8	110.055	H9	C6	H10	109.240
H11	C7	H13	107.991	H11	C7	H15	107.943
H12	C8	H14	107.991	H12	C8	H16	107.943
H13	C7	H15	107.922	H14	C8	H16	107.922
H17	C2	H18	108.161

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	C	-0.097	0.652
2	C	-0.420	-0.356
3	H	0.160	0.077
4	S	0.026	-0.461
5	H	0.036	0.244
6	C	-0.511	-0.210
7	C	-0.423	-0.297
8	C	-0.423	-0.297
9	H	0.194	0.096
10	H	0.194	0.096
11	H	0.151	0.047
12	H	0.151	0.047
13	H	0.179	0.079
14	H	0.179	0.079
15	H	0.150	0.044
16	H	0.150	0.044
17	H	0.152	0.058
18	H	0.152	0.058

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

	x	y	z	Total
	-1.721	1.307	0.000	2.160
CHELPG	-1.752	1.221	0.000	2.136
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.198	3.922	0.000
y	3.922	-49.305	0.000
z	0.000	0.000	-49.810

Traceless
	x	y	z
x	2.359	3.922	0.000
y	3.922	-0.800	0.000
z	0.000	0.000	-1.559

Polar
3z²-r²	-3.118
x²-y²	2.106
xy	3.922
xz	0.000
yz	0.000

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

	x	y	z
x	9.241	-0.087	0.000
y	-0.087	11.944	0.000
z	0.000	0.000	8.456

<r²> (average value of r²) Å²

<r²>	248.810
(<r²>)^1/2	15.774

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

using model chemistry: HF/6-31G

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

States and conformations

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