CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-44.361383
Energy at 298.15K	-44.374637
Nuclear repulsion energy	146.600371

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	2961	103.17
2	A'	3283	2948	159.12
3	A'	3272	2938	1.54
4	A'	3251	2920	44.42
5	A'	3216	2888	22.93
6	A'	3204	2877	44.86
7	A'	2897	2601	24.71
8	A'	1647	1479	9.85
9	A'	1640	1473	6.69
10	A'	1620	1455	1.46
11	A'	1613	1448	4.03
12	A'	1570	1410	5.43
13	A'	1544	1387	2.22
14	A'	1457	1308	26.05
15	A'	1394	1252	15.63
16	A'	1332	1196	21.31
17	A'	1146	1029	0.54
18	A'	1045	938	0.62
19	A'	1011	908	0.49
20	A'	968	869	6.01
21	A'	829	744	5.29
22	A'	733	658	0.60
23	A'	482	433	2.51
24	A'	412	370	0.42
25	A'	337	303	0.45
26	A'	285	256	0.00
27	A'	213	192	1.45
28	A"	3310	2972	60.12
29	A"	3291	2955	7.31
30	A"	3274	2940	65.94
31	A"	3270	2936	1.12
32	A"	3209	2882	65.11
33	A"	1638	1471	5.25
34	A"	1617	1452	0.00
35	A"	1612	1448	0.15
36	A"	1549	1391	4.41
37	A"	1421	1276	1.50
38	A"	1254	1126	3.37
39	A"	1142	1025	1.37
40	A"	1041	935	0.00
41	A"	1019	915	0.00
42	A"	948	852	1.98
43	A"	433	389	0.08
44	A"	350	314	0.17
45	A"	298	268	0.03
46	A"	248	223	0.57
47	A"	168	151	16.68
48	A"	71	64	14.34

Unscaled Zero Point Vibrational Energy (zpe) 37429.6 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 33611.8 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/CEP-31G*

A	B	C
0.14313	0.05590	0.05551

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.473	0.000
C2	-1.023	1.633	0.000
H3	-0.511	2.597	0.000
S4	0.215	-2.368	0.000
H5	-0.798	-3.241	0.000
C6	-0.821	-0.842	0.000
C7	0.879	0.581	1.265
C8	0.879	0.581	-1.265
H9	-1.457	-0.870	0.882
H10	-1.457	-0.870	-0.882
H11	1.384	1.549	1.291
H12	1.384	1.549	-1.291
H13	1.644	-0.194	1.297
H14	1.644	-0.194	-1.297
H15	0.276	0.493	2.172
H16	0.276	0.493	-2.172
H17	-1.664	1.597	-0.883
H18	-1.664	1.597	0.883

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5465	2.1844	2.8491	3.7986	1.5500	1.5444	1.5444	2.1692	2.1692	2.1773	2.1773	2.1980	2.1980	2.1893	2.1893	2.1941	2.1941
C2	1.5465		1.0915	4.1880	4.8790	2.4830	2.5147	2.5147	2.6891	2.6891	2.7322	2.7322	3.4833	3.4833	2.7754	2.7754	1.0922	1.0922
H3	2.1844	1.0915		5.0175	5.8447	3.4526	2.7557	2.7557	3.7003	3.7003	2.5205	2.5205	3.7570	3.7570	3.1243	3.1243	1.7636	1.7636
S4	2.8491	4.1880	5.0175		1.3368	1.8445	3.2773	3.2773	2.4122	2.4122	4.2872	4.2872	2.9074	2.9074	3.5925	3.5925	4.4759	4.4759
H5	3.7986	4.8790	5.8447	1.3368		2.3992	4.3614	4.3614	2.6144	2.6144	5.4197	5.4197	4.1146	4.1146	4.4511	4.4511	4.9938	4.9938
C6	1.5500	2.4830	3.4526	1.8445	2.3992		2.5527	2.5527	1.0882	1.0882	3.4994	3.4994	2.8600	2.8600	2.7752	2.7752	2.7277	2.7277
C7	1.5444	2.5147	2.7557	3.2773	4.3614	2.5527		2.5304	2.7769	3.4894	1.0919	2.7800	1.0898	2.7845	1.0924	3.4906	3.4808	2.7651
C8	1.5444	2.5147	2.7557	3.2773	4.3614	2.5527	2.5304		3.4894	2.7769	2.7800	1.0919	2.7845	1.0898	3.4906	1.0924	2.7651	3.4808
H9	2.1692	2.6891	3.7003	2.4122	2.6144	1.0882	2.7769	3.4894		1.7646	3.7537	4.3184	3.2012	3.8505	2.5543	3.7669	3.0408	2.4757
H10	2.1692	2.6891	3.7003	2.4122	2.6144	1.0882	3.4894	2.7769	1.7646		4.3184	3.7537	3.8505	3.2012	3.7669	2.5543	2.4757	3.0408
H11	2.1773	2.7322	2.5205	4.2872	5.4197	3.4994	1.0919	2.7800	3.7537	4.3184		2.5830	1.7628	3.1320	1.7656	3.7864	3.7444	3.0753
H12	2.1773	2.7322	2.5205	4.2872	5.4197	3.4994	2.7800	1.0919	4.3184	3.7537	2.5830		3.1320	1.7628	3.7864	1.7656	3.0753	3.7444
H13	2.1980	3.4833	3.7570	2.9074	4.1146	2.8600	1.0898	2.7845	3.2012	3.8505	1.7628	3.1320		2.5947	1.7631	3.7919	4.3485	3.7849
H14	2.1980	3.4833	3.7570	2.9074	4.1146	2.8600	2.7845	1.0898	3.8505	3.2012	3.1320	1.7628	2.5947		3.7919	1.7631	3.7849	4.3485
H15	2.1893	2.7754	3.1243	3.5925	4.4511	2.7752	1.0924	3.4906	2.5543	3.7669	1.7656	3.7864	1.7631	3.7919		4.3436	3.7838	2.5776
H16	2.1893	2.7754	3.1243	3.5925	4.4511	2.7752	3.4906	1.0924	3.7669	2.5543	3.7864	1.7656	3.7919	1.7631	4.3436		2.5776	3.7838
H17	2.1941	1.0922	1.7636	4.4759	4.9938	2.7277	3.4808	2.7651	3.0408	2.4757	3.7444	3.0753	4.3485	3.7849	3.7838	2.5776		1.7666
H18	2.1941	1.0922	1.7636	4.4759	4.9938	2.7277	2.7651	3.4808	2.4757	3.0408	3.0753	3.7444	3.7849	4.3485	2.5776	3.7838	1.7666

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	110.613	C1	C2	H17	111.337
C1	C2	H18	111.337	C1	C6	S4	113.856
C1	C6	H9	109.365	C1	C6	H10	109.365
C1	C7	H11	110.176	C1	C7	H13	111.950
C1	C7	H15	111.101	C1	C8	H12	110.176
C1	C8	H14	111.950	C1	C8	H16	111.101
C2	C1	C6	106.614	C2	C1	C7	108.890
C2	C1	C8	108.890	H3	C2	H17	107.726
H3	C2	H18	107.726	S4	C6	H9	107.880
S4	C6	H10	107.880	H5	S4	C6	96.601
C6	C1	C7	111.162	C6	C1	C8	111.162
C7	C1	C8	110.015	H9	C6	H10	108.350
H11	C7	H13	107.799	H11	C7	H15	107.864
H12	C8	H14	107.799	H12	C8	H16	107.864
H13	C7	H15	107.794	H14	C8	H16	107.794
H17	C2	H18	107.945

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.214
2	C	-0.423
3	H	0.137
4	S	-0.168
5	H	0.103
6	C	-0.344
7	C	-0.390
8	C	-0.390
9	H	0.141
10	H	0.141
11	H	0.114
12	H	0.114
13	H	0.143
14	H	0.143
15	H	0.118
16	H	0.118
17	H	0.116
18	H	0.116

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

	x	y	z	Total
	-1.525	0.994	0.000	1.820
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.067	4.173	0.000
y	4.173	-47.596	0.000
z	0.000	0.000	-48.627

Traceless
	x	y	z
x	2.044	4.173	0.000
y	4.173	-0.249	0.000
z	0.000	0.000	-1.795

Polar
3z²-r²	-3.590
x²-y²	1.529
xy	4.173
xz	0.000
yz	0.000

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

	x	y	z
x	9.310	-0.513	0.000
y	-0.513	11.647	0.000
z	0.000	0.000	8.405

<r²> (average value of r²) Å²

<r²>	175.062
(<r²>)^1/2	13.231

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

using model chemistry: HF/CEP-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/CEP-31G*

States and conformations

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