CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-587.214180
Energy at 298.15K	-587.227255
Nuclear repulsion energy	316.987801

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3758	3068	2.35
2	A'	3754	3065	4.59
3	A'	3751	3063	0.26
4	A'	3581	2924	3.77
5	A'	3570	2915	1.10
6	A'	3566	2912	2.30
7	A'	3276	2675	15.76
8	A'	1849	1510	0.77
9	A'	1846	1507	2.88
10	A'	1837	1500	3.00
11	A'	1833	1497	0.46
12	A'	1753	1432	0.36
13	A'	1735	1417	0.81
14	A'	1635	1335	5.76
15	A'	1552	1267	20.13
16	A'	1480	1209	30.08
17	A'	1263	1031	1.13
18	A'	1192	973	3.02
19	A'	1132	925	2.20
20	A'	1120	914	1.75
21	A'	982	802	0.80
22	A'	824	673	0.26
23	A'	520	425	0.32
24	A'	440	359	0.19
25	A'	355	290	0.08
26	A'	271	221	0.03
27	A'	220	179	0.89
28	A"	3757	3067	0.65
29	A"	3752	3064	3.13
30	A"	3751	3063	0.15
31	A"	3699	3021	6.22
32	A"	3570	2915	2.97
33	A"	1844	1505	1.35
34	A"	1833	1497	0.05
35	A"	1832	1496	0.00
36	A"	1737	1418	0.24
37	A"	1577	1288	10.81
38	A"	1379	1126	0.76
39	A"	1249	1019	0.00
40	A"	1157	944	0.01
41	A"	1131	924	0.64
42	A"	1050	857	0.10
43	A"	458	374	0.01
44	A"	365	298	0.00
45	A"	281	229	0.00
46	A"	234	191	0.03
47	A"	171	139	9.23
48	A"	95	77	4.25

Unscaled Zero Point Vibrational Energy (zpe) 42006.6 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 34298.4 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/STO-3G

A	B	C
0.14352	0.05672	0.05636

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.663	0.433	0.000
C2	1.186	1.894	0.000
H3	2.272	1.909	0.000
S4	-1.654	-1.165	0.000
H5	-2.903	-0.708	0.000
C6	-0.895	0.476	0.000
C7	1.186	-0.291	1.267
C8	1.186	-0.291	-1.267
H9	-1.221	1.036	0.875
H10	-1.221	1.036	-0.875
H11	2.271	-0.287	1.283
H12	2.271	-0.287	-1.283
H13	0.849	-1.323	1.292
H14	0.849	-1.323	-1.292
H15	0.830	0.205	2.165
H16	0.830	0.205	-2.165
H17	0.839	2.427	-0.880
H18	0.839	2.427	0.880

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5519	2.1833	2.8146	3.7442	1.5581	1.5506	1.5506	2.1630	2.1630	2.1797	2.1797	2.1875	2.1875	2.1837	2.1837	2.1862	2.1862
C2	1.5519		1.0856	4.1742	4.8469	2.5179	2.5262	2.5262	2.7008	2.7008	2.7532	2.7532	3.4826	3.4826	2.7693	2.7693	1.0857	1.0857
H3	2.1833	1.0856		4.9860	5.7989	3.4754	2.7616	2.7616	3.7047	3.7047	2.5432	2.5432	3.7597	3.7597	3.1098	3.1098	1.7594	1.7594
S4	2.8146	4.1742	4.9860		1.3301	1.8083	3.2304	3.2304	2.4082	2.4082	4.2220	4.2220	2.8213	2.8213	3.5688	3.5688	4.4595	4.4595
H5	3.7442	4.8469	5.7989	1.3301		2.3316	4.3013	4.3013	2.5765	2.5765	5.3478	5.3478	4.0158	4.0158	4.4114	4.4114	4.9600	4.9600
C6	1.5581	2.5179	3.4754	1.8083	2.3316		2.5542	2.5542	1.0890	1.0890	3.5001	3.5001	2.8186	2.8186	2.7816	2.7816	2.7537	2.7537
C7	1.5506	2.5262	2.7616	3.2304	4.3013	2.5542		2.5347	2.7768	3.4850	1.0855	2.7717	1.0852	2.7794	1.0857	3.4865	3.4812	2.7671
C8	1.5506	2.5262	2.7616	3.2304	4.3013	2.5542	2.5347		3.4850	2.7768	2.7717	1.0855	2.7794	1.0852	3.4865	1.0857	2.7671	3.4812
H9	2.1630	2.7008	3.7047	2.4082	2.5765	1.0890	2.7768	3.4850		1.7496	3.7568	4.3132	3.1662	3.8137	2.5623	3.7606	3.0420	2.4848
H10	2.1630	2.7008	3.7047	2.4082	2.5765	1.0890	3.4850	2.7768	1.7496		4.3132	3.7568	3.8137	3.1662	3.7606	2.5623	2.4848	3.0420
H11	2.1797	2.7532	2.5432	4.2220	5.3478	3.5001	1.0855	2.7717	3.7568	4.3132		2.5660	1.7593	3.1182	1.7597	3.7694	3.7541	3.0947
H12	2.1797	2.7532	2.5432	4.2220	5.3478	3.5001	2.7717	1.0855	4.3132	3.7568	2.5660		3.1182	1.7593	3.7694	1.7597	3.0947	3.7541
H13	2.1875	3.4826	3.7597	2.8213	4.0158	2.8186	1.0852	2.7794	3.1662	3.8137	1.7593	3.1182		2.5831	1.7596	3.7792	4.3327	3.7717
H14	2.1875	3.4826	3.7597	2.8213	4.0158	2.8186	2.7794	1.0852	3.8137	3.1662	3.1182	1.7593	2.5831		3.7792	1.7596	3.7717	4.3327
H15	2.1837	2.7693	3.1098	3.5688	4.4114	2.7816	1.0857	3.4865	2.5623	3.7606	1.7597	3.7694	1.7596	3.7792		4.3306	3.7698	2.5668
H16	2.1837	2.7693	3.1098	3.5688	4.4114	2.7816	3.4865	1.0857	3.7606	2.5623	3.7694	1.7597	3.7792	1.7596	4.3306		2.5668	3.7698
H17	2.1862	1.0857	1.7594	4.4595	4.9600	2.7537	3.4812	2.7671	3.0420	2.4848	3.7541	3.0947	4.3327	3.7717	3.7698	2.5668		1.7602
H18	2.1862	1.0857	1.7594	4.4595	4.9600	2.7537	2.7671	3.4812	2.4848	3.0420	3.0947	3.7541	3.7717	4.3327	2.5668	3.7698	1.7602

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	110.497	C1	C2	H17	110.725
C1	C2	H18	110.725	C1	C6	S4	113.250
C1	C6	H9	108.292	C1	C6	H10	108.292
C1	C7	H11	110.312	C1	C7	H13	110.945
C1	C7	H15	110.620	C1	C8	H12	110.312
C1	C8	H14	110.945	C1	C8	H16	110.620
C2	C1	C6	108.117	C2	C1	C7	109.028
C2	C1	C8	109.028	H3	C2	H17	108.247
H3	C2	H18	108.247	S4	C6	H9	109.946
S4	C6	H10	109.946	H5	S4	C6	94.742
C6	C1	C7	110.494	C6	C1	C8	110.494
C7	C1	C8	109.638	H9	C6	H10	106.898
H11	C7	H13	108.289	H11	C7	H15	108.287
H12	C8	H14	108.289	H12	C8	H16	108.287
H13	C7	H15	108.301	H14	C8	H16	108.301
H17	C2	H18	108.311

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.060
2	C	-0.181
3	H	0.057
4	S	0.102
5	H	-0.043
6	C	-0.191
7	C	-0.184
8	C	-0.184
9	H	0.054
10	H	0.054
11	H	0.056
12	H	0.056
13	H	0.061
14	H	0.061
15	H	0.056
16	H	0.056
17	H	0.055
18	H	0.055

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

	x	y	z	Total
	-0.218	0.939	0.000	0.964
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.949	-1.057	0.000
y	-1.057	-45.674	0.000
z	0.000	0.000	-44.659

Traceless
	x	y	z
x	3.217	-1.057	0.000
y	-1.057	-2.370	0.000
z	0.000	0.000	-0.847

Polar
3z²-r²	-1.695
x²-y²	3.725
xy	-1.057
xz	0.000
yz	0.000

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

	x	y	z
x	5.814	0.579	0.000
y	0.579	5.104	0.000
z	0.000	0.000	4.059

<r²> (average value of r²) Å²

<r²>	242.105
(<r²>)^1/2	15.560

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

using model chemistry: HF/STO-3G

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/STO-3G

States and conformations

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