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	-45.544389
Energy at 298.15K	-45.556959
Nuclear repulsion energy	144.481655

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'	3131	3032	89.58
2	A'	3116	3017	144.41
3	A'	3106	3008	0.25
4	A'	3063	2966	38.60
5	A'	3031	2935	22.71
6	A'	3019	2924	42.13
7	A'	2490	2411	66.10
8	A'	1529	1480	18.49
9	A'	1518	1470	13.58
10	A'	1501	1454	0.35
11	A'	1482	1436	3.28
12	A'	1444	1398	11.78
13	A'	1417	1373	14.11
14	A'	1313	1271	19.97
15	A'	1288	1247	20.68
16	A'	1227	1188	23.82
17	A'	1053	1019	0.35
18	A'	956	925	1.88
19	A'	931	902	4.22
20	A'	848	821	9.06
21	A'	733	710	9.12
22	A'	665	644	2.85
23	A'	444	430	2.03
24	A'	383	371	0.05
25	A'	305	296	1.03
26	A'	253	245	0.03
27	A'	193	186	2.40
28	A"	3139	3040	60.62
29	A"	3124	3025	7.44
30	A"	3107	3009	60.76
31	A"	3103	3005	1.39
32	A"	3025	2930	59.57
33	A"	1518	1470	9.83
34	A"	1503	1455	0.25
35	A"	1494	1446	0.16
36	A"	1421	1376	16.91
37	A"	1310	1269	4.87
38	A"	1143	1107	4.95
39	A"	1052	1018	1.76
40	A"	972	941	0.00
41	A"	948	918	0.36
42	A"	882	854	5.03
43	A"	406	393	0.19
44	A"	326	316	0.24
45	A"	258	250	0.01
46	A"	214	207	0.16
47	A"	138	133	10.88
48	A"	32	31	24.38

Unscaled Zero Point Vibrational Energy (zpe) 34775.6 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 33676.7 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
0.14006	0.05387	0.05350

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	0.487	0.000
C2	-1.012	1.682	0.000
H3	-0.468	2.643	0.000
S4	0.221	-2.422	0.000
H5	-0.852	-3.305	0.000
C6	-0.858	-0.817	0.000
C7	0.889	0.573	1.279
C8	0.889	0.573	-1.279
H9	-1.492	-0.856	0.900
H10	-1.492	-0.856	-0.900
H11	1.436	1.532	1.300
H12	1.436	1.532	-1.300
H13	1.627	-0.245	1.313
H14	1.627	-0.245	-1.313
H15	0.273	0.511	2.195
H16	0.273	0.511	-2.195
H17	-1.660	1.660	-0.895
H18	-1.660	1.660	0.895

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5661	2.2060	2.9177	3.8869	1.5614	1.5599	1.5599	2.2003	2.2003	2.2009	2.2009	2.2154	2.2154	2.2119	2.2119	2.2208	2.2208
C2	1.5661		1.1043	4.2854	4.9897	2.5043	2.5457	2.5457	2.7356	2.7356	2.7763	2.7763	3.5220	3.5220	2.8004	2.8004	1.1051	1.1051
H3	2.2060	1.1043		5.1117	5.9604	3.4823	2.7863	2.7863	3.7554	3.7554	2.5595	2.5595	3.8019	3.8019	3.1488	3.1488	1.7858	1.7858
S4	2.9177	4.2854	5.1117		1.3895	1.9334	3.3244	3.3244	2.4890	2.4890	4.3362	4.3362	2.9057	2.9057	3.6633	3.6633	4.5824	4.5824
H5	3.8869	4.9897	5.9604	1.3895		2.4876	4.4390	4.4390	2.6863	2.6863	5.5067	5.5067	4.1517	4.1517	4.5433	4.5433	5.1090	5.1090
C6	1.5614	2.5043	3.4823	1.9334	2.4876		2.5728	2.5728	1.1018	1.1018	3.5316	3.5316	2.8684	2.8684	2.8034	2.8034	2.7533	2.7533
C7	1.5599	2.5457	2.7863	3.3244	4.4390	2.5728		2.5585	2.8024	3.5298	1.1047	2.8057	1.1024	2.8167	1.1052	3.5288	3.5222	2.7975
C8	1.5599	2.5457	2.7863	3.3244	4.4390	2.5728	2.5585		3.5298	2.8024	2.8057	1.1047	2.8167	1.1024	3.5288	1.1052	2.7975	3.5222
H9	2.2003	2.7356	3.7554	2.4890	2.6863	1.1018	2.8024	3.5298		1.8003	3.7998	4.3725	3.2053	3.8732	2.5805	3.8160	3.0952	2.5215
H10	2.2003	2.7356	3.7554	2.4890	2.6863	1.1018	3.5298	2.8024	1.8003		4.3725	3.7998	3.8732	3.2053	3.8160	2.5805	2.5215	3.0952
H11	2.2009	2.7763	2.5595	4.3362	5.5067	3.5316	1.1047	2.8057	3.7998	4.3725		2.5998	1.7872	3.1656	1.7883	3.8224	3.7976	3.1255
H12	2.2009	2.7763	2.5595	4.3362	5.5067	3.5316	2.8057	1.1047	4.3725	3.7998	2.5998		3.1656	1.7872	3.8224	1.7883	3.1255	3.7976
H13	2.2154	3.5220	3.8019	2.9057	4.1517	2.8684	1.1024	2.8167	3.2053	3.8732	1.7872	3.1656		2.6260	1.7840	3.8354	4.3943	3.8223
H14	2.2154	3.5220	3.8019	2.9057	4.1517	2.8684	2.8167	1.1024	3.8732	3.2053	3.1656	1.7872	2.6260		3.8354	1.7840	3.8223	4.3943
H15	2.2119	2.8004	3.1488	3.6633	4.5433	2.8034	1.1052	3.5288	2.5805	3.8160	1.7883	3.8224	1.7840	3.8354		4.3898	3.8217	2.5976
H16	2.2119	2.8004	3.1488	3.6633	4.5433	2.8034	3.5288	1.1052	3.8160	2.5805	3.8224	1.7883	3.8354	1.7840	4.3898		2.5976	3.8217
H17	2.2208	1.1051	1.7858	4.5824	5.1090	2.7533	3.5222	2.7975	3.0952	2.5215	3.7976	3.1255	4.3943	3.8223	3.8217	2.5976		1.7900
H18	2.2208	1.1051	1.7858	4.5824	5.1090	2.7533	2.7975	3.5222	2.5215	3.0952	3.1255	3.7976	3.8223	4.3943	2.5976	3.8217	1.7900

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	110.204	C1	C2	H17	111.315
C1	C2	H18	111.315	C1	C6	S4	112.772
C1	C6	H9	110.224	C1	C6	H10	110.224
C1	C7	H11	110.199	C1	C7	H13	111.479
C1	C7	H15	111.033	C1	C8	H12	110.199
C1	C8	H14	111.479	C1	C8	H16	111.033
C2	C1	C6	106.400	C2	C1	C7	109.052
C2	C1	C8	109.052	H3	C2	H17	107.854
H3	C2	H18	107.854	S4	C6	H9	106.966
S4	C6	H10	106.966	H5	S4	C6	95.552
C6	C1	C7	111.025	C6	C1	C8	111.025
C7	C1	C8	110.180	H9	C6	H10	109.565
H11	C7	H13	108.141	H11	C7	H15	108.038
H12	C8	H14	108.141	H12	C8	H16	108.038
H13	C7	H15	107.824	H14	C8	H16	107.824
H17	C2	H18	108.161

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	-0.526
3	H	0.165
4	S	-0.016
5	H	0.034
6	C	-0.585
7	C	-0.483
8	C	-0.483
9	H	0.187
10	H	0.187
11	H	0.142
12	H	0.142
13	H	0.177
14	H	0.177
15	H	0.144
16	H	0.144
17	H	0.146
18	H	0.146

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

	x	y	z	Total
	-1.722	1.176	0.000	2.085
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.655	4.503	0.000
y	4.503	-47.545	0.000
z	0.000	0.000	-48.130

Traceless
	x	y	z
x	2.182	4.503	0.000
y	4.503	-0.652	0.000
z	0.000	0.000	-1.530

Polar
3z²-r²	-3.060
x²-y²	1.889
xy	4.503
xz	0.000
yz	0.000

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

	x	y	z
x	9.797	-0.585	0.000
y	-0.585	12.644	0.000
z	0.000	0.000	8.425

<r²> (average value of r²) Å²

<r²>	179.317
(<r²>)^1/2	13.391

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-)