CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-45.636839
Energy at 298.15K	-45.649467
Nuclear repulsion energy	145.833921

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-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	2998	72.36
2	A'	3079	2985	110.32
3	A'	3070	2976	0.00
4	A'	3032	2939	35.85
5	A'	3015	2923	17.87
6	A'	3002	2911	30.74
7	A'	2632	2552	15.85
8	A'	1528	1482	12.44
9	A'	1518	1471	8.74
10	A'	1498	1452	0.17
11	A'	1488	1443	4.32
12	A'	1439	1395	7.08
13	A'	1410	1366	6.14
14	A'	1309	1269	22.85
15	A'	1266	1227	11.25
16	A'	1212	1175	17.79
17	A'	1048	1016	0.22
18	A'	954	924	0.64
19	A'	923	895	0.49
20	A'	868	841	4.57
21	A'	754	731	5.04
22	A'	680	659	0.45
23	A'	445	431	2.00
24	A'	385	373	0.30
25	A'	311	301	0.31
26	A'	256	248	0.02
27	A'	194	188	1.45
28	A"	3089	2994	34.84
29	A"	3085	2990	25.75
30	A"	3072	2978	27.24
31	A"	3069	2975	6.98
32	A"	3008	2916	44.65
33	A"	1517	1471	5.68
34	A"	1498	1452	0.02
35	A"	1491	1445	0.14
36	A"	1413	1369	8.31
37	A"	1295	1255	0.92
38	A"	1142	1107	2.68
39	A"	1043	1011	1.38
40	A"	959	930	0.00
41	A"	936	907	0.00
42	A"	874	847	2.19
43	A"	406	394	0.01
44	A"	327	317	0.09
45	A"	262	254	0.02
46	A"	211	205	0.12
47	A"	146	142	7.85
48	A"	38	37	12.35

Unscaled Zero Point Vibrational Energy (zpe) 34642.6 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 33582.6 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-121G*

A	B	C
0.14192	0.05539	0.05501

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.477	0.000
C2	-1.014	1.654	0.000
H3	-0.486	2.617	0.000
S4	0.214	-2.379	0.000
H5	-0.832	-3.248	0.000
C6	-0.837	-0.834	0.000
C7	0.883	0.572	1.270
C8	0.883	0.572	-1.270
H9	-1.478	-0.860	0.890
H10	-1.478	-0.860	-0.890
H11	1.415	1.533	1.295
H12	1.415	1.533	-1.295
H13	1.633	-0.227	1.307
H14	1.633	-0.227	-1.307
H15	0.276	0.500	2.183
H16	0.276	0.500	-2.183
H17	-1.660	1.628	-0.889
H18	-1.660	1.628	0.889

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5532	2.1944	2.8642	3.8160	1.5553	1.5500	1.5500	2.1821	2.1821	2.1898	2.1898	2.2072	2.2072	2.2003	2.2003	2.2068	2.2068
C2	1.5532		1.0985	4.2156	4.9045	2.4938	2.5263	2.5263	2.7061	2.7061	2.7553	2.7553	3.5004	3.5004	2.7854	2.7854	1.0989	1.0989
H3	2.1944	1.0985		5.0449	5.8745	3.4686	2.7693	2.7693	3.7231	3.7231	2.5428	2.5428	3.7799	3.7799	3.1347	3.1347	1.7737	1.7737
S4	2.8642	4.2156	5.0449		1.3589	1.8689	3.2820	3.2820	2.4419	2.4419	4.2925	4.2925	2.8904	2.8904	3.6136	3.6136	4.5121	4.5121
H5	3.8160	4.9045	5.8745	1.3589		2.4136	4.3752	4.3752	2.6289	2.6289	5.4384	5.4384	4.1116	4.1116	4.4758	4.4758	5.0245	5.0245
C6	1.5553	2.4938	3.4686	1.8689	2.4136		2.5592	2.5592	1.0966	1.0966	3.5145	3.5145	2.8599	2.8599	2.7896	2.7896	2.7436	2.7436
C7	1.5500	2.5263	2.7693	3.2820	4.3752	2.5592		2.5402	2.7873	3.5055	1.0984	2.7907	1.0966	2.8005	1.0989	3.5067	3.4989	2.7800
C8	1.5500	2.5263	2.7693	3.2820	4.3752	2.5592	2.5402		3.5055	2.7873	2.7907	1.0984	2.8005	1.0966	3.5067	1.0989	2.7800	3.4989
H9	2.1821	2.7061	3.7231	2.4419	2.6289	1.0966	2.7873	3.5055		1.7793	3.7758	4.3435	3.2020	3.8606	2.5680	3.7898	3.0632	2.4942
H10	2.1821	2.7061	3.7231	2.4419	2.6289	1.0966	3.5055	2.7873	1.7793		4.3435	3.7758	3.8606	3.2020	3.7898	2.5680	2.4942	3.0632
H11	2.1898	2.7553	2.5428	4.2925	5.4384	3.5145	1.0984	2.7907	3.7758	4.3435		2.5909	1.7737	3.1494	1.7756	3.8031	3.7727	3.1031
H12	2.1898	2.7553	2.5428	4.2925	5.4384	3.5145	2.7907	1.0984	4.3435	3.7758	2.5909		3.1494	1.7737	3.8031	1.7756	3.1031	3.7727
H13	2.2072	3.5004	3.7799	2.8904	4.1116	2.8599	1.0966	2.8005	3.2020	3.8606	1.7737	3.1494		2.6141	1.7716	3.8146	4.3712	3.8029
H14	2.2072	3.5004	3.7799	2.8904	4.1116	2.8599	2.8005	1.0966	3.8606	3.2020	3.1494	1.7737	2.6141		3.8146	1.7716	3.8029	4.3712
H15	2.2003	2.7854	3.1347	3.6136	4.4758	2.7896	1.0989	3.5067	2.5680	3.7898	1.7756	3.8031	1.7716	3.8146		4.3656	3.8016	2.5873
H16	2.2003	2.7854	3.1347	3.6136	4.4758	2.7896	3.5067	1.0989	3.7898	2.5680	3.8031	1.7756	3.8146	1.7716	4.3656		2.5873	3.8016
H17	2.2068	1.0989	1.7737	4.5121	5.0245	2.7436	3.4989	2.7800	3.0632	2.4942	3.7727	3.1031	4.3712	3.8029	3.8016	2.5873		1.7771
H18	2.2068	1.0989	1.7737	4.5121	5.0245	2.7436	2.7800	3.4989	2.4942	3.0632	3.1031	3.7727	3.8029	4.3712	2.5873	3.8016	1.7771

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	110.523	C1	C2	H17	111.475
C1	C2	H18	111.475	C1	C6	S4	113.217
C1	C6	H9	109.522	C1	C6	H10	109.522
C1	C7	H11	110.392	C1	C7	H13	111.877
C1	C7	H15	111.189	C1	C8	H12	110.392
C1	C8	H14	111.877	C1	C8	H16	111.189
C2	C1	C6	106.689	C2	C1	C7	108.994
C2	C1	C8	108.994	H3	C2	H17	107.641
H3	C2	H18	107.641	S4	C6	H9	108.012
S4	C6	H10	108.012	H5	S4	C6	95.490
C6	C1	C7	111.006	C6	C1	C8	111.006
C7	C1	C8	110.054	H9	C6	H10	108.437
H11	C7	H13	107.806	H11	C7	H15	107.813
H12	C8	H14	107.806	H12	C8	H16	107.813
H13	C7	H15	107.595	H14	C8	H16	107.595
H17	C2	H18	107.912

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.344
2	C	-0.589
3	H	0.171
4	S	-0.135
5	H	0.102
6	C	-0.444
7	C	-0.576
8	C	-0.576
9	H	0.185
10	H	0.185
11	H	0.161
12	H	0.161
13	H	0.180
14	H	0.180
15	H	0.162
16	H	0.162
17	H	0.164
18	H	0.164

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

	x	y	z	Total
	-1.337	0.943	0.000	1.636
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.305	3.664	0.000
y	3.664	-47.930	0.000
z	0.000	0.000	-48.869

Traceless
	x	y	z
x	2.095	3.664	0.000
y	3.664	-0.343	0.000
z	0.000	0.000	-1.752

Polar
3z²-r²	-3.505
x²-y²	1.625
xy	3.664
xz	0.000
yz	0.000

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

	x	y	z
x	11.036	-0.283	0.000
y	-0.283	13.622	0.000
z	0.000	0.000	10.493

<r²> (average value of r²) Å²

<r²>	176.577
(<r²>)^1/2	13.288

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

using model chemistry: B3LYP/CEP-121G*

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-121G*

States and conformations

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