CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-595.925455
Energy at 298.15K	-595.938283
Nuclear repulsion energy	317.741176

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3005	41.87
2	A'	3149	2996	62.60
3	A'	3144	2992	0.05
4	A'	3084	2934	25.22
5	A'	3069	2920	11.46
6	A'	3059	2911	23.24
7	A'	2737	2604	13.51
8	A'	1534	1459	11.70
9	A'	1525	1451	9.51
10	A'	1501	1428	0.21
11	A'	1491	1419	4.53
12	A'	1446	1376	9.21
13	A'	1416	1348	8.83
14	A'	1330	1266	14.95
15	A'	1293	1231	12.54
16	A'	1237	1177	17.29
17	A'	1062	1010	0.14
18	A'	974	927	1.06
19	A'	951	905	1.11
20	A'	893	850	7.29
21	A'	789	751	3.51
22	A'	709	675	0.29
23	A'	458	435	1.49
24	A'	394	375	0.22
25	A'	320	304	0.36
26	A'	269	256	0.03
27	A'	201	191	1.69
28	A"	3155	3002	7.17
29	A"	3147	2994	46.06
30	A"	3143	2991	0.15
31	A"	3140	2988	4.29
32	A"	3064	2915	29.93
33	A"	1523	1449	5.23
34	A"	1498	1426	0.01
35	A"	1493	1421	0.26
36	A"	1420	1351	12.72
37	A"	1321	1257	0.85
38	A"	1163	1107	2.99
39	A"	1059	1008	0.70
40	A"	969	922	0.01
41	A"	956	910	0.47
42	A"	893	850	1.98
43	A"	415	395	0.00
44	A"	338	321	0.09
45	A"	277	263	0.02
46	A"	224	214	0.09
47	A"	150	143	9.11
48	A"	43	41	15.86

Unscaled Zero Point Vibrational Energy (zpe) 35292.2 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 33580.6 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 mPW1PW91/6-31G**

A	B	C
0.14514	0.05709	0.05669

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.792	0.000
C2	-0.947	1.999	0.000
H3	-0.377	2.933	0.000
S4	0.089	-2.023	0.000
H5	-0.968	-2.851	0.000
C6	-0.884	-0.466	0.000
C7	0.877	0.841	1.255
C8	0.877	0.841	-1.255
H9	-1.524	-0.458	0.887
H10	-1.524	-0.458	-0.887
H11	1.457	1.768	1.278
H12	1.457	1.768	-1.278
H13	1.580	0.005	1.290
H14	1.580	0.005	-1.290
H15	0.268	0.802	2.163
H16	0.268	0.802	-2.163
H17	-1.590	2.002	-0.885
H18	-1.590	2.002	0.885

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5343	2.1737	2.8162	3.7692	1.5377	1.5319	1.5319	2.1612	2.1612	2.1701	2.1701	2.1863	2.1863	2.1799	2.1799	2.1852	2.1852
C2	1.5343		1.0939	4.1533	4.8500	2.4662	2.4989	2.4989	2.6752	2.6752	2.7324	2.7324	3.4681	3.4681	2.7552	2.7552	1.0944	1.0944
H3	2.1737	1.0939		4.9775	5.8136	3.4366	2.7431	2.7431	3.6877	3.6877	2.5207	2.5207	3.7507	3.7507	3.1046	3.1046	1.7674	1.7674
S4	2.8162	4.1533	4.9775		1.3426	1.8357	3.2242	3.2242	2.4158	2.4158	4.2279	4.2279	2.8279	2.8279	3.5621	3.5621	4.4495	4.4495
H5	3.7692	4.8500	5.8136	1.3426		2.3860	4.3134	4.3134	2.6116	2.6116	5.3709	5.3709	4.0383	4.0383	4.4212	4.4212	4.9713	4.9713
C6	1.5377	2.4662	3.4366	1.8357	2.3860		2.5267	2.5267	1.0934	1.0934	3.4793	3.4793	2.8207	2.8207	2.7595	2.7595	2.7150	2.7150
C7	1.5319	2.4989	2.7431	3.2242	4.3134	2.5267		2.5100	2.7544	3.4695	1.0939	2.7594	1.0928	2.7693	1.0943	3.4724	3.4664	2.7517
C8	1.5319	2.4989	2.7431	3.2242	4.3134	2.5267	2.5100		3.4695	2.7544	2.7594	1.0939	2.7693	1.0928	3.4724	1.0943	2.7517	3.4664
H9	2.1612	2.6752	3.6877	2.4158	2.6116	1.0934	2.7544	3.4695		1.7733	3.7407	4.3043	3.1639	3.8190	2.5353	3.7550	3.0320	2.4602
H10	2.1612	2.6752	3.6877	2.4158	2.6116	1.0934	3.4695	2.7544	1.7733		4.3043	3.7407	3.8190	3.1639	3.7550	2.5353	2.4602	3.0320
H11	2.1701	2.7324	2.5207	4.2279	5.3709	3.4793	1.0939	2.7594	3.7407	4.3043		2.5569	1.7677	3.1178	1.7692	3.7674	3.7445	3.0812
H12	2.1701	2.7324	2.5207	4.2279	5.3709	3.4793	2.7594	1.0939	4.3043	3.7407	2.5569		3.1178	1.7677	3.7674	1.7692	3.0812	3.7445
H13	2.1863	3.4681	3.7507	2.8279	4.0383	2.8207	1.0928	2.7693	3.1639	3.8190	1.7677	3.1178		2.5797	1.7660	3.7789	4.3323	3.7684
H14	2.1863	3.4681	3.7507	2.8279	4.0383	2.8207	2.7693	1.0928	3.8190	3.1639	3.1178	1.7677	2.5797		3.7789	1.7660	3.7684	4.3323
H15	2.1799	2.7552	3.1046	3.5621	4.4212	2.7595	1.0943	3.4724	2.5353	3.7550	1.7692	3.7674	1.7660	3.7789		4.3267	3.7667	2.5548
H16	2.1799	2.7552	3.1046	3.5621	4.4212	2.7595	3.4724	1.0943	3.7550	2.5353	3.7674	1.7692	3.7789	1.7660	4.3267		2.5548	3.7667
H17	2.1852	1.0944	1.7674	4.4495	4.9713	2.7150	3.4664	2.7517	3.0320	2.4602	3.7445	3.0812	4.3323	3.7684	3.7667	2.5548		1.7707
H18	2.1852	1.0944	1.7674	4.4495	4.9713	2.7150	2.7517	3.4664	2.4602	3.0320	3.0812	3.7445	3.7684	4.3323	2.5548	3.7667	1.7707

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	110.480	C1	C2	H17	111.368
C1	C2	H18	111.368	C1	C6	S4	112.900
C1	C6	H9	109.286	C1	C6	H10	109.286
C1	C7	H11	110.361	C1	C7	H13	111.720
C1	C7	H15	111.121	C1	C8	H12	110.361
C1	C8	H14	111.720	C1	C8	H16	111.121
C2	C1	C6	106.795	C2	C1	C7	109.172
C2	C1	C8	109.172	H3	C2	H17	107.736
H3	C2	H18	107.736	S4	C6	H9	108.452
S4	C6	H10	108.452	H5	S4	C6	96.065
C6	C1	C7	110.801	C6	C1	C8	110.801
C7	C1	C8	110.021	H9	C6	H10	108.363
H11	C7	H13	107.878	H11	C7	H15	107.907
H12	C8	H14	107.878	H12	C8	H16	107.907
H13	C7	H15	107.701	H14	C8	H16	107.701
H17	C2	H18	107.997

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.047
2	C	-0.366
3	H	0.133
4	S	-0.061
5	H	0.072
6	C	-0.374
7	C	-0.364
8	C	-0.364
9	H	0.158
10	H	0.158
11	H	0.127
12	H	0.127
13	H	0.148
14	H	0.148
15	H	0.127
16	H	0.127
17	H	0.127
18	H	0.127

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

	x	y	z	Total
	-1.374	1.030	0.000	1.718
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.642	3.269	0.000
y	3.269	-47.090	0.000
z	0.000	0.000	-48.415

Traceless
	x	y	z
x	2.110	3.269	0.000
y	3.269	-0.061	0.000
z	0.000	0.000	-2.049

Polar
3z²-r²	-4.097
x²-y²	1.448
xy	3.269
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>	242.664
(<r²>)^1/2	15.578

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

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

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