CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-595.760493
Energy at 298.15K	-595.773315
Nuclear repulsion energy	314.284669

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3016	43.49
2	A'	3136	3004	72.63
3	A'	3130	2998	2.17
4	A'	3087	2956	23.03
5	A'	3053	2924	13.85
6	A'	3042	2914	29.20
7	A'	2540	2433	53.66
8	A'	1557	1491	18.57
9	A'	1548	1483	13.20
10	A'	1528	1464	0.08
11	A'	1513	1449	4.78
12	A'	1470	1408	11.26
13	A'	1442	1381	14.76
14	A'	1335	1279	19.93
15	A'	1306	1251	14.34
16	A'	1247	1195	17.21
17	A'	1072	1027	0.28
18	A'	974	933	1.48
19	A'	949	908	3.69
20	A'	860	823	9.72
21	A'	759	727	7.90
22	A'	688	659	1.43
23	A'	461	442	2.25
24	A'	398	381	0.13
25	A'	317	304	0.88
26	A'	261	250	0.03
27	A'	198	189	2.70
28	A"	3156	3023	24.71
29	A"	3145	3012	3.70
30	A"	3130	2998	34.13
31	A"	3127	2995	3.49
32	A"	3048	2919	37.95
33	A"	1547	1482	8.54
34	A"	1527	1463	0.08
35	A"	1521	1457	0.33
36	A"	1446	1385	17.61
37	A"	1333	1276	2.72
38	A"	1170	1120	3.25
39	A"	1073	1028	0.81
40	A"	993	951	0.00
41	A"	966	925	0.26
42	A"	900	862	2.43
43	A"	422	404	0.06
44	A"	341	327	0.13
45	A"	270	259	0.05
46	A"	219	210	0.04
47	A"	143	137	12.24
48	A"	57	54	21.08

Unscaled Zero Point Vibrational Energy (zpe) 35276.8 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 33784.6 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 B3PW91/6-31G

A	B	C
0.14359	0.05546	0.05507

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.808	0.000
C2	-0.943	2.033	0.000
H3	-0.358	2.960	0.000
S4	0.092	-2.064	0.000
H5	-1.001	-2.900	0.000
C6	-0.904	-0.439	0.000
C7	0.881	0.848	1.262
C8	0.881	0.848	-1.262
H9	-1.537	-0.444	0.893
H10	-1.537	-0.444	-0.893
H11	1.472	1.772	1.283
H12	1.472	1.772	-1.283
H13	1.574	0.001	1.294
H14	1.574	0.001	-1.294
H15	0.268	0.816	2.171
H16	0.268	0.816	-2.171
H17	-1.585	2.039	-0.889
H18	-1.585	2.039	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		1.5454	2.1817	2.8731	3.8404	1.5405	1.5402	1.5402	2.1739	2.1739	2.1776	2.1776	2.1919	2.1919	2.1875	2.1875	2.1951	2.1951
C2	1.5454		1.0964	4.2251	4.9329	2.4725	2.5146	2.5146	2.6991	2.6991	2.7464	2.7464	3.4838	3.4838	2.7673	2.7673	1.0969	1.0969
H3	2.1817	1.0964		5.0440	5.8951	3.4432	2.7549	2.7549	3.7116	3.7116	2.5307	2.5307	3.7636	3.7636	3.1145	3.1145	1.7737	1.7737
S4	2.8731	4.2251	5.0440		1.3761	1.9054	3.2703	3.2703	2.4644	2.4644	4.2734	4.2734	2.8517	2.8517	3.6109	3.6109	4.5205	4.5205
H5	3.8404	4.9329	5.8951	1.3761		2.4622	4.3798	4.3798	2.6673	2.6673	5.4392	5.4392	4.0886	4.0886	4.4869	4.4869	5.0519	5.0519
C6	1.5405	2.4725	3.4432	1.9054	2.4622		2.5375	2.5375	1.0942	1.0942	3.4901	3.4901	2.8300	2.8300	2.7683	2.7683	2.7196	2.7196
C7	1.5402	2.5146	2.7549	3.2703	4.3798	2.5375		2.5248	2.7665	3.4873	1.0965	2.7716	1.0949	2.7811	1.0969	3.4879	3.4828	2.7645
C8	1.5402	2.5146	2.7549	3.2703	4.3798	2.5375	2.5248		3.4873	2.7665	2.7716	1.0965	2.7811	1.0949	3.4879	1.0969	2.7645	3.4828
H9	2.1739	2.6991	3.7116	2.4644	2.6673	1.0942	2.7665	3.4873		1.7856	3.7568	4.3239	3.1677	3.8284	2.5453	3.7725	3.0564	2.4834
H10	2.1739	2.6991	3.7116	2.4644	2.6673	1.0942	3.4873	2.7665	1.7856		4.3239	3.7568	3.8284	3.1677	3.7725	2.5453	2.4834	3.0564
H11	2.1776	2.7464	2.5307	4.2734	5.4392	3.4901	1.0965	2.7716	3.7568	4.3239		2.5664	1.7743	3.1291	1.7750	3.7807	3.7595	3.0939
H12	2.1776	2.7464	2.5307	4.2734	5.4392	3.4901	2.7716	1.0965	4.3239	3.7568	2.5664		3.1291	1.7743	3.7807	1.7750	3.0939	3.7595
H13	2.1919	3.4838	3.7636	2.8517	4.0886	2.8300	1.0949	2.7811	3.1677	3.8284	1.7743	3.1291		2.5887	1.7719	3.7921	4.3475	3.7815
H14	2.1919	3.4838	3.7636	2.8517	4.0886	2.8300	2.7811	1.0949	3.8284	3.1677	3.1291	1.7743	2.5887		3.7921	1.7719	3.7815	4.3475
H15	2.1875	2.7673	3.1145	3.6109	4.4869	2.7683	1.0969	3.4879	2.5453	3.7725	1.7750	3.7807	1.7719	3.7921		4.3420	3.7803	2.5638
H16	2.1875	2.7673	3.1145	3.6109	4.4869	2.7683	3.4879	1.0969	3.7725	2.5453	3.7807	1.7750	3.7921	1.7719	4.3420		2.5638	3.7803
H17	2.1951	1.0969	1.7737	4.5205	5.0519	2.7196	3.4828	2.7645	3.0564	2.4834	3.7595	3.0939	4.3475	3.7815	3.7803	2.5638		1.7775
H18	2.1951	1.0969	1.7737	4.5205	5.0519	2.7196	2.7645	3.4828	2.4834	3.0564	3.0939	3.7595	3.7815	4.3475	2.5638	3.7803	1.7775

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	110.186	C1	C2	H17	111.210
C1	C2	H18	111.210	C1	C6	S4	112.548
C1	C6	H9	110.043	C1	C6	H10	110.043
C1	C7	H11	110.219	C1	C7	H13	111.450
C1	C7	H15	110.984	C1	C8	H12	110.219
C1	C8	H14	111.450	C1	C8	H16	110.984
C2	C1	C6	106.492	C2	C1	C7	109.167
C2	C1	C8	109.167	H3	C2	H17	107.936
H3	C2	H18	107.936	S4	C6	H9	107.376
S4	C6	H10	107.376	H5	S4	C6	95.894
C6	C1	C7	110.913	C6	C1	C8	110.913
C7	C1	C8	110.097	H9	C6	H10	109.354
H11	C7	H13	108.125	H11	C7	H15	108.048
H12	C8	H14	108.125	H12	C8	H16	108.048
H13	C7	H15	107.892	H14	C8	H16	107.892
H17	C2	H18	108.238

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.020
2	C	-0.451
3	H	0.163
4	S	0.002
5	H	0.054
6	C	-0.515
7	C	-0.451
8	C	-0.451
9	H	0.192
10	H	0.192
11	H	0.154
12	H	0.154
13	H	0.181
14	H	0.181
15	H	0.153
16	H	0.153
17	H	0.155
18	H	0.155

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

	x	y	z	Total
	-1.638	1.188	0.000	2.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.956	3.787	0.000
y	3.787	-47.715	0.000
z	0.000	0.000	-48.708

Traceless
	x	y	z
x	2.256	3.787	0.000
y	3.787	-0.383	0.000
z	0.000	0.000	-1.872

Polar
3z²-r²	-3.744
x²-y²	1.759
xy	3.787
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	248.141
(<r²>)^1/2	15.753

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

using model chemistry: B3PW91/6-31G

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: B3PW91/6-31G

States and conformations

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