CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-595.518696
Energy at 298.15K	-595.531572
HF Energy	-595.258753
Nuclear repulsion energy	316.888330

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3001	45.69
2	A'	3149	2989	70.60
3	A'	3142	2983	0.98
4	A'	3093	2936	26.40
5	A'	3078	2921	11.26
6	A'	3068	2912	21.04
7	A'	2736	2597	22.73
8	A'	1565	1485	11.58
9	A'	1557	1478	7.60
10	A'	1536	1458	0.08
11	A'	1525	1448	5.25
12	A'	1477	1402	6.86
13	A'	1445	1372	5.64
14	A'	1358	1289	20.89
15	A'	1311	1245	11.15
16	A'	1257	1193	15.16
17	A'	1078	1024	0.20
18	A'	985	935	0.69
19	A'	957	908	1.00
20	A'	899	854	6.23
21	A'	785	745	3.46
22	A'	707	671	0.27
23	A'	461	437	1.57
24	A'	398	378	0.23
25	A'	321	305	0.38
26	A'	265	251	0.03
27	A'	205	195	1.64
28	A"	3157	2997	9.62
29	A"	3149	2989	44.94
30	A"	3142	2982	5.58
31	A"	3140	2981	3.52
32	A"	3072	2916	29.28
33	A"	1556	1477	5.25
34	A"	1535	1457	0.01
35	A"	1531	1453	0.22
36	A"	1450	1376	8.58
37	A"	1340	1272	0.79
38	A"	1182	1122	2.88
39	A"	1077	1022	0.84
40	A"	986	936	0.00
41	A"	966	917	0.12
42	A"	904	858	1.88
43	A"	418	397	0.00
44	A"	337	320	0.10
45	A"	279	265	0.01
46	A"	226	215	0.17
47	A"	154	146	10.65
48	A"	54	52	13.41

Unscaled Zero Point Vibrational Energy (zpe) 35586.5 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 33778.7 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 B2PLYP/6-31G*

A	B	C
0.14456	0.05667	0.05628

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.692	0.406	0.000
C2	1.221	1.851	0.000
H3	2.313	1.853	0.000
S4	-1.741	-1.122	0.000
H5	-2.996	-0.636	0.000
C6	-0.859	0.490	0.000
C7	1.221	-0.310	1.263
C8	1.221	-0.310	-1.263
H9	-1.173	1.050	0.887
H10	-1.173	1.050	-0.887
H11	2.314	-0.310	1.261
H12	2.314	-0.310	-1.261
H13	0.885	-1.346	1.314
H14	0.885	-1.346	-1.314
H15	0.882	0.201	2.169
H16	0.882	0.201	-2.169
H17	0.873	2.394	-0.884
H18	0.873	2.394	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		1.5381	2.1728	2.8730	3.8329	1.5529	1.5454	1.5454	2.1627	2.1627	2.1759	2.1759	2.1990	2.1990	2.1870	2.1870	2.1828	2.1828
C2	1.5381		1.0922	4.1960	4.8958	2.4852	2.5028	2.5028	2.6750	2.6750	2.7302	2.7302	3.4728	3.4728	2.7457	2.7457	1.0946	1.0946
H3	2.1728	1.0922		5.0284	5.8640	3.4523	2.7328	2.7328	3.6853	3.6853	2.5038	2.5038	3.7422	3.7422	3.0789	3.0789	1.7743	1.7743
S4	2.8730	4.1960	5.0284		1.3460	1.8371	3.3206	3.3206	2.4135	2.4135	4.3236	4.3236	2.9447	2.9447	3.6520	3.6520	4.4691	4.4691
H5	3.8329	4.8958	5.8640	1.3460		2.4161	4.4143	4.4143	2.6373	2.6373	5.4680	5.4680	4.1585	4.1585	4.5222	4.5222	4.9934	4.9934
C6	1.5529	2.4852	3.4523	1.8371	2.4161		2.5610	2.5610	1.0949	1.0949	3.5067	3.5067	2.8525	2.8525	2.7961	2.7961	2.7214	2.7214
C7	1.5454	2.5028	2.7328	3.3206	4.4143	2.5610		2.5262	2.7784	3.4928	1.0936	2.7505	1.0906	2.7980	1.0941	3.4865	3.4703	2.7521
C8	1.5454	2.5028	2.7328	3.3206	4.4143	2.5610	2.5262		3.4928	2.7784	2.7505	1.0936	2.7980	1.0906	3.4865	1.0941	2.7521	3.4703
H9	2.1627	2.6750	3.6853	2.4135	2.6373	1.0949	2.7784	3.4928		1.7734	3.7614	4.3151	3.1870	3.8494	2.5664	3.7788	3.0212	2.4475
H10	2.1627	2.6750	3.6853	2.4135	2.6373	1.0949	3.4928	2.7784	1.7734		4.3151	3.7614	3.8494	3.1870	3.7788	2.5664	2.4475	3.0212
H11	2.1759	2.7302	2.5038	4.3236	5.4680	3.5067	1.0936	2.7505	3.7614	4.3151		2.5214	1.7666	3.1221	1.7714	3.7518	3.7402	3.0869
H12	2.1759	2.7302	2.5038	4.3236	5.4680	3.5067	2.7505	1.0936	4.3151	3.7614	2.5214		3.1221	1.7666	3.7518	1.7714	3.0869	3.7402
H13	2.1990	3.4728	3.7422	2.9447	4.1585	2.8525	1.0906	2.7980	3.1870	3.8494	1.7666	3.1221		2.6281	1.7683	3.8115	4.3383	3.7646
H14	2.1990	3.4728	3.7422	2.9447	4.1585	2.8525	2.7980	1.0906	3.8494	3.1870	3.1221	1.7666	2.6281		3.8115	1.7683	3.7646	4.3383
H15	2.1870	2.7457	3.0789	3.6520	4.5222	2.7961	1.0941	3.4865	2.5664	3.7788	1.7714	3.7518	1.7683	3.8115		4.3381	3.7589	2.5408
H16	2.1870	2.7457	3.0789	3.6520	4.5222	2.7961	3.4865	1.0941	3.7788	2.5664	3.7518	1.7714	3.8115	1.7683	4.3381		2.5408	3.7589
H17	2.1828	1.0946	1.7743	4.4691	4.9934	2.7214	3.4703	2.7521	3.0212	2.4475	3.7402	3.0869	4.3383	3.7646	3.7589	2.5408		1.7690
H18	2.1828	1.0946	1.7743	4.4691	4.9934	2.7214	2.7521	3.4703	2.4475	3.0212	3.0869	3.7402	3.7646	4.3383	2.5408	3.7589	1.7690

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	110.243	C1	C2	H17	110.893
C1	C2	H18	110.893	C1	C6	S4	115.629
C1	C6	H9	108.291	C1	C6	H10	108.291
C1	C7	H11	109.901	C1	C7	H13	111.912
C1	C7	H15	110.741	C1	C8	H12	109.901
C1	C8	H14	111.912	C1	C8	H16	110.741
C2	C1	C6	107.032	C2	C1	C7	108.521
C2	C1	C8	108.521	H3	C2	H17	108.455
H3	C2	H18	108.455	S4	C6	H9	108.123
S4	C6	H10	108.123	H5	S4	C6	97.563
C6	C1	C7	111.503	C6	C1	C8	111.503
C7	C1	C8	109.639	H9	C6	H10	108.171
H11	C7	H13	107.955	H11	C7	H15	108.135
H12	C8	H14	107.955	H12	C8	H16	108.135
H13	C7	H15	108.074	H14	C8	H16	108.074
H17	C2	H18	107.810

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.024
2	C	-0.453
3	H	0.156
4	S	-0.085
5	H	0.089
6	C	-0.417
7	C	-0.455
8	C	-0.455
9	H	0.177
10	H	0.177
11	H	0.149
12	H	0.149
13	H	0.172
14	H	0.172
15	H	0.149
16	H	0.149
17	H	0.150
18	H	0.150

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	11.098	1.082	0.000
y	1.082	10.190	0.000
z	0.000	0.000	8.958

<r²> (average value of r²) Å²

<r²>	244.483
(<r²>)^1/2	15.636

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

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