CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-595.969761
Energy at 298.15K	-595.982581
Nuclear repulsion energy	318.099738

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	2994	54.99
2	A'	3127	2984	79.34
3	A'	3121	2979	0.02
4	A'	3072	2932	30.60
5	A'	3056	2917	13.42
6	A'	3046	2907	26.06
7	A'	2671	2549	11.52
8	A'	1540	1469	16.67
9	A'	1529	1459	11.67
10	A'	1505	1436	0.29
11	A'	1494	1426	4.53
12	A'	1448	1382	10.77
13	A'	1418	1353	11.75
14	A'	1337	1276	18.97
15	A'	1293	1234	11.55
16	A'	1239	1182	16.59
17	A'	1063	1014	0.17
18	A'	977	932	1.02
19	A'	952	908	1.15
20	A'	892	851	6.74
21	A'	788	752	3.53
22	A'	709	677	0.22
23	A'	457	436	1.71
24	A'	394	376	0.28
25	A'	321	306	0.31
26	A'	268	256	0.01
27	A'	201	192	1.42
28	A"	3133	2990	14.95
29	A"	3128	2985	39.04
30	A"	3121	2979	7.89
31	A"	3118	2976	9.58
32	A"	3051	2912	35.64
33	A"	1528	1459	8.54
34	A"	1503	1435	0.00
35	A"	1497	1429	0.18
36	A"	1422	1357	15.51
37	A"	1324	1263	0.26
38	A"	1169	1116	5.20
39	A"	1062	1013	1.96
40	A"	971	927	0.03
41	A"	957	913	0.34
42	A"	897	856	3.93
43	A"	416	397	0.01
44	A"	340	324	0.16
45	A"	278	265	0.00
46	A"	225	215	0.42
47	A"	145	139	10.61
48	A"	32	30	18.17

Unscaled Zero Point Vibrational Energy (zpe) 35183.0 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 33578.6 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 mPW1PW91/6-311G*

A	B	C
0.14547	0.05724	0.05685

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.790	0.000
C2	-0.945	1.996	0.000
H3	-0.377	2.930	0.000
S4	0.089	-2.020	0.000
H5	-0.976	-2.845	0.000
C6	-0.883	-0.465	0.000
C7	0.876	0.839	1.253
C8	0.876	0.839	-1.253
H9	-1.522	-0.458	0.886
H10	-1.522	-0.458	-0.886
H11	1.449	1.770	1.283
H12	1.449	1.770	-1.283
H13	1.586	0.011	1.287
H14	1.586	0.011	-1.287
H15	0.270	0.791	2.162
H16	0.270	0.791	-2.162
H17	-1.589	2.001	-0.884
H18	-1.589	2.001	0.884

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5319	2.1726	2.8119	3.7642	1.5347	1.5296	1.5296	2.1582	2.1582	2.1688	2.1688	2.1861	2.1861	2.1789	2.1789	2.1839	2.1839
C2	1.5319		1.0930	4.1473	4.8414	2.4618	2.4946	2.4946	2.6718	2.6718	2.7252	2.7252	3.4645	3.4645	2.7574	2.7574	1.0935	1.0935
H3	2.1726	1.0930		4.9721	5.8061	3.4324	2.7405	2.7405	3.6840	3.6840	2.5150	2.5150	3.7457	3.7457	3.1096	3.1096	1.7645	1.7645
S4	2.8119	4.1473	4.9721		1.3475	1.8341	3.2196	3.2196	2.4126	2.4126	4.2258	4.2258	2.8323	2.8323	3.5509	3.5509	4.4454	4.4454
H5	3.7642	4.8414	5.8061	1.3475		2.3821	4.3099	4.3099	2.6041	2.6041	5.3687	5.3687	4.0470	4.0470	4.4099	4.4099	4.9635	4.9635
C6	1.5347	2.4618	3.4324	1.8341	2.3821		2.5228	2.5228	1.0920	1.0920	3.4750	3.4750	2.8246	2.8246	2.7533	2.7533	2.7124	2.7124
C7	1.5296	2.4946	2.7405	3.2196	4.3099	2.5228		2.5063	2.7505	3.4648	1.0930	2.7615	1.0917	2.7645	1.0935	3.4690	3.4624	2.7490
C8	1.5296	2.4946	2.7405	3.2196	4.3099	2.5228	2.5063		3.4648	2.7505	2.7615	1.0930	2.7645	1.0917	3.4690	1.0935	2.7490	3.4624
H9	2.1582	2.6718	3.6840	2.4126	2.6041	1.0920	2.7505	3.4648		1.7713	3.7340	4.2998	3.1684	3.8207	2.5294	3.7493	3.0297	2.4592
H10	2.1582	2.6718	3.6840	2.4126	2.6041	1.0920	3.4648	2.7505	1.7713		4.2998	3.7340	3.8207	3.1684	3.7493	2.5294	2.4592	3.0297
H11	2.1688	2.7252	2.5150	4.2258	5.3687	3.4750	1.0930	2.7615	3.7340	4.2998		2.5661	1.7641	3.1171	1.7665	3.7705	3.7382	3.0720
H12	2.1688	2.7252	2.5150	4.2258	5.3687	3.4750	2.7615	1.0930	4.2998	3.7340	2.5661		3.1171	1.7641	3.7705	1.7665	3.0720	3.7382
H13	2.1861	3.4645	3.7457	2.8323	4.0470	2.8246	1.0917	2.7645	3.1684	3.8207	1.7641	3.1171		2.5739	1.7625	3.7731	4.3300	3.7681
H14	2.1861	3.4645	3.7457	2.8323	4.0470	2.8246	2.7645	1.0917	3.8207	3.1684	3.1171	1.7641	2.5739		3.7731	1.7625	3.7681	4.3300
H15	2.1789	2.7574	3.1096	3.5509	4.4099	2.7533	1.0935	3.4690	2.5294	3.7493	1.7665	3.7705	1.7625	3.7731		4.3243	3.7678	2.5595
H16	2.1789	2.7574	3.1096	3.5509	4.4099	2.7533	3.4690	1.0935	3.7493	2.5294	3.7705	1.7665	3.7731	1.7625	4.3243		2.5595	3.7678
H17	2.1839	1.0935	1.7645	4.4454	4.9635	2.7124	3.4624	2.7490	3.0297	2.4592	3.7382	3.0720	4.3300	3.7681	3.7678	2.5595		1.7680
H18	2.1839	1.0935	1.7645	4.4454	4.9635	2.7124	2.7490	3.4624	2.4592	3.0297	3.0720	3.7382	3.7681	4.3300	2.5595	3.7678	1.7680

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	110.611	C1	C2	H17	111.482
C1	C2	H18	111.482	C1	C6	S4	112.866
C1	C6	H9	109.345	C1	C6	H10	109.345
C1	C7	H11	110.473	C1	C7	H13	111.932
C1	C7	H15	111.249	C1	C8	H12	110.473
C1	C8	H14	111.932	C1	C8	H16	111.249
C2	C1	C6	106.791	C2	C1	C7	109.141
C2	C1	C8	109.141	H3	C2	H17	107.604
H3	C2	H18	107.604	S4	C6	H9	108.394
S4	C6	H10	108.394	H5	S4	C6	95.744
C6	C1	C7	110.831	C6	C1	C8	110.831
C7	C1	C8	110.025	H9	C6	H10	108.397
H11	C7	H13	107.695	H11	C7	H15	107.789
H12	C8	H14	107.695	H12	C8	H16	107.789
H13	C7	H15	107.522	H14	C8	H16	107.522
H17	C2	H18	107.880

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.203
2	C	-0.616
3	H	0.229
4	S	-0.119
5	H	0.154
6	C	-0.562
7	C	-0.616
8	C	-0.616
9	H	0.256
10	H	0.256
11	H	0.223
12	H	0.223
13	H	0.248
14	H	0.248
15	H	0.223
16	H	0.223
17	H	0.224
18	H	0.224

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

	x	y	z	Total
	-1.366	1.034	0.000	1.714
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.447	3.343	0.000
y	3.343	-48.007	0.000
z	0.000	0.000	-49.501

Traceless
	x	y	z
x	2.307	3.343	0.000
y	3.343	-0.033	0.000
z	0.000	0.000	-2.274

Polar
3z²-r²	-4.547
x²-y²	1.560
xy	3.343
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>	242.732
(<r²>)^1/2	15.580

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

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

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