CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-45.617105
Energy at 298.15K	-45.629735
Nuclear repulsion energy	145.523522

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3012	76.85
2	A'	3107	3001	111.33
3	A'	3099	2993	0.09
4	A'	3056	2951	35.32
5	A'	3039	2934	18.18
6	A'	3028	2924	32.86
7	A'	2659	2568	25.21
8	A'	1520	1468	12.71
9	A'	1509	1457	9.96
10	A'	1490	1439	0.12
11	A'	1478	1427	3.92
12	A'	1432	1383	8.11
13	A'	1405	1357	7.14
14	A'	1308	1263	18.17
15	A'	1272	1228	18.01
16	A'	1213	1172	23.32
17	A'	1045	1010	0.15
18	A'	955	923	1.16
19	A'	929	897	1.38
20	A'	874	844	6.43
21	A'	756	730	5.18
22	A'	682	658	0.72
23	A'	442	427	1.47
24	A'	382	369	0.13
25	A'	310	299	0.41
26	A'	260	251	0.02
27	A'	195	188	1.44
28	A"	3115	3008	66.15
29	A"	3113	3006	1.88
30	A"	3100	2994	29.09
31	A"	3097	2991	6.03
32	A"	3034	2930	45.82
33	A"	1509	1457	6.68
34	A"	1489	1438	0.05
35	A"	1482	1431	0.10
36	A"	1408	1360	10.11
37	A"	1298	1253	2.35
38	A"	1140	1100	5.07
39	A"	1041	1005	1.58
40	A"	954	921	0.00
41	A"	938	905	0.40
42	A"	871	841	3.77
43	A"	401	388	0.01
44	A"	326	314	0.15
45	A"	267	257	0.00
46	A"	223	215	0.32
47	A"	154	149	12.04
48	A"	45	43	15.36

Unscaled Zero Point Vibrational Energy (zpe) 34781.0 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 33588.0 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 B3LYP/CEP-31G*

A	B	C
0.14141	0.05525	0.05488

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.477	0.000
C2	-1.019	1.652	0.000
H3	-0.491	2.622	0.000
S4	0.219	-2.381	0.000
H5	-0.826	-3.253	0.000
C6	-0.836	-0.837	0.000
C7	0.883	0.575	1.272
C8	0.883	0.575	-1.272
H9	-1.478	-0.865	0.895
H10	-1.478	-0.865	-0.895
H11	1.415	1.542	1.296
H12	1.415	1.542	-1.296
H13	1.638	-0.228	1.309
H14	1.638	-0.228	-1.309
H15	0.271	0.502	2.189
H16	0.271	0.502	-2.189
H17	-1.668	1.624	-0.894
H18	-1.668	1.624	0.894

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5556	2.2005	2.8666	3.8204	1.5569	1.5520	1.5520	2.1877	2.1877	2.1951	2.1951	2.2122	2.2122	2.2058	2.2058	2.2125	2.2125
C2	1.5556		1.1040	4.2193	4.9092	2.4958	2.5294	2.5294	2.7108	2.7108	2.7599	2.7599	3.5084	3.5084	2.7890	2.7890	1.1048	1.1048
H3	2.2005	1.1040		5.0533	5.8846	3.4758	2.7744	2.7744	3.7328	3.7328	2.5453	2.5453	3.7906	3.7906	3.1412	3.1412	1.7835	1.7835
S4	2.8666	4.2193	5.0533		1.3610	1.8704	3.2862	3.2862	2.4456	2.4456	4.3019	4.3019	2.8920	2.8920	3.6202	3.6202	4.5164	4.5164
H5	3.8204	4.9092	5.8846	1.3610		2.4164	4.3811	4.3811	2.6325	2.6325	5.4498	5.4498	4.1154	4.1154	4.4825	4.4825	5.0288	5.0288
C6	1.5569	2.4958	3.4758	1.8704	2.4164		2.5624	2.5624	1.1022	1.1022	3.5223	3.5223	2.8641	2.8641	2.7940	2.7940	2.7466	2.7466
C7	1.5520	2.5294	2.7744	3.2862	4.3811	2.5624		2.5448	2.7911	3.5138	1.1044	2.7957	1.1026	2.8070	1.1049	3.5159	3.5071	2.7841
C8	1.5520	2.5294	2.7744	3.2862	4.3811	2.5624	2.5448		3.5138	2.7911	2.7957	1.1044	2.8070	1.1026	3.5159	1.1049	2.7841	3.5071
H9	2.1877	2.7108	3.7328	2.4456	2.6325	1.1022	2.7911	3.5138		1.7905	3.7851	4.3552	3.2071	3.8696	2.5688	3.7996	3.0705	2.4956
H10	2.1877	2.7108	3.7328	2.4456	2.6325	1.1022	3.5138	2.7911	1.7905		4.3552	3.7851	3.8696	3.2071	3.7996	2.5688	2.4956	3.0705
H11	2.1951	2.7599	2.5453	4.3019	5.4498	3.5223	1.1044	2.7957	3.7851	4.3552		2.5921	1.7844	3.1578	1.7863	3.8130	3.7826	3.1105
H12	2.1951	2.7599	2.5453	4.3019	5.4498	3.5223	2.7957	1.1044	4.3552	3.7851	2.5921		3.1578	1.7844	3.8130	1.7863	3.1105	3.7826
H13	2.2122	3.5084	3.7906	2.8920	4.1154	2.8641	1.1026	2.8070	3.2071	3.8696	1.7844	3.1578		2.6184	1.7821	3.8261	4.3829	3.8118
H14	2.2122	3.5084	3.7906	2.8920	4.1154	2.8641	2.8070	1.1026	3.8696	3.2071	3.1578	1.7844	2.6184		3.8261	1.7821	3.8118	4.3829
H15	2.2058	2.7890	3.1412	3.6202	4.4825	2.7940	1.1049	3.5159	2.5688	3.7996	1.7863	3.8130	1.7821	3.8261		4.3780	3.8104	2.5875
H16	2.2058	2.7890	3.1412	3.6202	4.4825	2.7940	3.5159	1.1049	3.7996	2.5688	3.8130	1.7863	3.8261	1.7821	4.3780		2.5875	3.8104
H17	2.2125	1.1048	1.7835	4.5164	5.0288	2.7466	3.5071	2.7841	3.0705	2.4956	3.7826	3.1105	4.3829	3.8118	3.8104	2.5875		1.7872
H18	2.2125	1.1048	1.7835	4.5164	5.0288	2.7466	2.7841	3.5071	2.4956	3.0705	3.1105	3.7826	3.8118	4.3829	2.5875	3.8104	1.7872

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	110.512	C1	C2	H17	111.413
C1	C2	H18	111.413	C1	C6	S4	113.209
C1	C6	H9	109.533	C1	C6	H10	109.533
C1	C7	H11	110.311	C1	C7	H13	111.772
C1	C7	H15	111.128	C1	C8	H12	110.311
C1	C8	H14	111.772	C1	C8	H16	111.128
C2	C1	C6	106.619	C2	C1	C7	108.966
C2	C1	C8	108.966	H3	C2	H17	107.692
H3	C2	H18	107.692	S4	C6	H9	107.910
S4	C6	H10	107.910	H5	S4	C6	95.504
C6	C1	C7	111.024	C6	C1	C8	111.024
C7	C1	C8	110.139	H9	C6	H10	108.633
H11	C7	H13	107.903	H11	C7	H15	107.906
H12	C8	H14	107.903	H12	C8	H16	107.906
H13	C7	H15	107.667	H14	C8	H16	107.667
H17	C2	H18	107.956

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	0.303
2	C	-0.561
3	H	0.174
4	S	-0.184
5	H	0.119
6	C	-0.449
7	C	-0.522
8	C	-0.522
9	H	0.179
10	H	0.179
11	H	0.152
12	H	0.152
13	H	0.182
14	H	0.182
15	H	0.155
16	H	0.155
17	H	0.154
18	H	0.154

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

	x	y	z	Total
	-1.480	1.034	0.000	1.806
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.255	4.006	0.000
y	4.006	-46.897	0.000
z	0.000	0.000	-47.918

Traceless
	x	y	z
x	2.153	4.006	0.000
y	4.006	-0.310	0.000
z	0.000	0.000	-1.843

Polar
3z²-r²	-3.685
x²-y²	1.642
xy	4.006
xz	0.000
yz	0.000

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

	x	y	z
x	9.862	-0.566	0.000
y	-0.566	12.482	0.000
z	0.000	0.000	8.880

<r²> (average value of r²) Å²

<r²>	176.421
(<r²>)^1/2	13.282

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

using model chemistry: B3LYP/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: B3LYP/CEP-31G*

States and conformations

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