CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-591.331514
Energy at 298.15K	-591.344521
HF Energy	-590.806863
Nuclear repulsion energy	313.615172

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3020	33.53
2	A'	3148	3005	56.00
3	A'	3142	2999	0.12
4	A'	3110	2968	15.50
5	A'	3075	2935	7.35
6	A'	3066	2926	16.74
7	A'	2469	2357	35.52
8	A'	1613	1539	14.06
9	A'	1604	1531	10.85
10	A'	1587	1515	0.06
11	A'	1559	1488	5.40
12	A'	1506	1437	7.48
13	A'	1478	1411	11.35
14	A'	1359	1297	22.30
15	A'	1328	1268	9.06
16	A'	1268	1210	12.45
17	A'	1105	1055	0.38
18	A'	985	941	0.80
19	A'	947	904	3.65
20	A'	860	821	9.21
21	A'	747	713	4.57
22	A'	681	650	0.59
23	A'	460	439	1.52
24	A'	399	381	0.13
25	A'	324	309	0.64
26	A'	280	267	0.04
27	A'	207	197	2.03
28	A"	3175	3031	16.59
29	A"	3160	3016	2.74
30	A"	3144	3001	29.89
31	A"	3141	2998	0.12
32	A"	3071	2932	23.01
33	A"	1603	1530	7.56
34	A"	1588	1515	0.16
35	A"	1582	1510	0.21
36	A"	1481	1414	12.31
37	A"	1356	1295	1.78
38	A"	1196	1142	2.11
39	A"	1099	1049	0.80
40	A"	1027	981	0.00
41	A"	973	929	0.03
42	A"	898	857	2.22
43	A"	420	401	0.02
44	A"	350	334	0.13
45	A"	294	281	0.01
46	A"	256	244	0.02
47	A"	151	144	9.03
48	A"	50	48	20.89

Unscaled Zero Point Vibrational Energy (zpe) 35742.4 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 34116.1 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 MP2/3-21G

A	B	C
0.14310	0.05522	0.05491

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

Geometric Data calculated at MP2/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.810	0.000
C2	-0.923	2.058	0.000
H3	-0.313	2.970	0.000
S4	0.086	-2.066	0.000
H5	-1.010	-2.893	0.000
C6	-0.922	-0.428	0.000
C7	0.886	0.833	1.269
C8	0.886	0.833	-1.269
H9	-1.548	-0.425	0.896
H10	-1.548	-0.425	-0.896
H11	1.496	1.744	1.275
H12	1.496	1.744	-1.275
H13	1.549	-0.037	1.297
H14	1.549	-0.037	-1.297
H15	0.259	0.825	2.169
H16	0.259	0.825	-2.169
H17	-1.561	2.063	-0.892
H18	-1.561	2.063	0.892

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5525	2.1823	2.8774	3.8386	1.5430	1.5478	1.5478	2.1735	2.1735	2.1767	2.1767	2.1908	2.1908	2.1849	2.1849	2.1919	2.1919
C2	1.5525		1.0967	4.2460	4.9523	2.4856	2.5264	2.5264	2.7124	2.7124	2.7529	2.7529	3.4906	3.4906	2.7614	2.7614	1.0968	1.0968
H3	2.1823	1.0967		5.0516	5.9042	3.4512	2.7589	2.7589	3.7213	3.7213	2.5303	2.5303	3.7671	3.7671	3.1039	3.1039	1.7816	1.7816
S4	2.8774	4.2460	5.0516		1.3731	1.9237	3.2647	3.2647	2.4837	2.4837	4.2586	4.2586	2.8181	2.8181	3.6186	3.6186	4.5346	4.5346
H5	3.8386	4.9523	5.9042	1.3731		2.4674	4.3697	4.3697	2.6811	2.6811	5.4237	5.4237	4.0487	4.0487	4.4880	4.4880	5.0665	5.0665
C6	1.5430	2.4856	3.4512	1.9237	2.4674		2.5432	2.5432	1.0935	1.0935	3.4914	3.4914	2.8179	2.8179	2.7693	2.7693	2.7220	2.7220
C7	1.5478	2.5264	2.7589	3.2647	4.3697	2.5432		2.5382	2.7651	3.4922	1.0965	2.7705	1.0947	2.7900	1.0970	3.4951	3.4887	2.7644
C8	1.5478	2.5264	2.7589	3.2647	4.3697	2.5432	2.5382		3.4922	2.7651	2.7705	1.0965	2.7900	1.0947	3.4951	1.0970	2.7644	3.4887
H9	2.1735	2.7124	3.7213	2.4837	2.6811	1.0935	2.7651	3.4922		1.7924	3.7572	4.3229	3.1471	3.8151	2.5393	3.7716	3.0640	2.4879
H10	2.1735	2.7124	3.7213	2.4837	2.6811	1.0935	3.4922	2.7651	1.7924		4.3229	3.7572	3.8151	3.1471	3.7716	2.5393	2.4879	3.0640
H11	2.1767	2.7529	2.5303	4.2586	5.4237	3.4914	1.0965	2.7705	3.7572	4.3229		2.5503	1.7822	3.1295	1.7821	3.7738	3.7613	3.0978
H12	2.1767	2.7529	2.5303	4.2586	5.4237	3.4914	2.7705	1.0965	4.3229	3.7572	2.5503		3.1295	1.7822	3.7738	1.7821	3.0978	3.7613
H13	2.1908	3.4906	3.7671	2.8181	4.0487	2.8179	1.0947	2.7900	3.1471	3.8151	1.7822	3.1295		2.5947	1.7797	3.7980	4.3450	3.7748
H14	2.1908	3.4906	3.7671	2.8181	4.0487	2.8179	2.7900	1.0947	3.8151	3.1471	3.1295	1.7822	2.5947		3.7980	1.7797	3.7748	4.3450
H15	2.1849	2.7614	3.1039	3.6186	4.4880	2.7693	1.0970	3.4951	2.5393	3.7716	1.7821	3.7738	1.7797	3.7980		4.3388	3.7710	2.5453
H16	2.1849	2.7614	3.1039	3.6186	4.4880	2.7693	3.4951	1.0970	3.7716	2.5393	3.7738	1.7821	3.7980	1.7797	4.3388		2.5453	3.7710
H17	2.1919	1.0968	1.7816	4.5346	5.0665	2.7220	3.4887	2.7644	3.0640	2.4879	3.7613	3.0978	4.3450	3.7748	3.7710	2.5453		1.7844
H18	2.1919	1.0968	1.7816	4.5346	5.0665	2.7220	2.7644	3.4887	2.4879	3.0640	3.0978	3.7613	3.7748	4.3450	2.5453	3.7710	1.7844

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	109.729	C1	C2	H17	110.470
C1	C2	H18	110.470	C1	C6	S4	111.732
C1	C6	H9	109.879	C1	C6	H10	109.879
C1	C7	H11	109.621	C1	C7	H13	110.841
C1	C7	H15	110.235	C1	C8	H12	109.621
C1	C8	H14	110.841	C1	C8	H16	110.235
C2	C1	C6	106.831	C2	C1	C7	109.151
C2	C1	C8	109.151	H3	C2	H17	108.629
H3	C2	H18	108.629	S4	C6	H9	107.605
S4	C6	H10	107.605	H5	S4	C6	95.457
C6	C1	C7	110.736	C6	C1	C8	110.736
C7	C1	C8	110.155	H9	C6	H10	110.087
H11	C7	H13	108.844	H11	C7	H15	108.668
H12	C8	H14	108.844	H12	C8	H16	108.668
H13	C7	H15	108.584	H14	C8	H16	108.584
H17	C2	H18	108.867

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.195	0.661
2	C	-0.472	-0.518
3	H	0.185	0.131
4	S	0.007	-0.363
5	H	0.065	0.235
6	C	-0.523	-0.547
7	C	-0.485	-0.493
8	C	-0.485	-0.493
9	H	0.213	0.200
10	H	0.213	0.200
11	H	0.179	0.112
12	H	0.179	0.112
13	H	0.204	0.149
14	H	0.204	0.149
15	H	0.177	0.114
16	H	0.177	0.114
17	H	0.178	0.117
18	H	0.178	0.117

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

	x	y	z	Total
	-1.525	1.083	0.000	1.870
CHELPG
AIM
ESP	-1.571	1.070	0.000	1.901

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.803	3.531	0.000
y	3.531	-49.382	0.000
z	0.000	0.000	-50.399

Traceless
	x	y	z
x	2.088	3.531	0.000
y	3.531	-0.281	0.000
z	0.000	0.000	-1.807

Polar
3z²-r²	-3.614
x²-y²	1.579
xy	3.531
xz	0.000
yz	0.000

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

	x	y	z
x	8.978	0.014	0.000
y	0.014	11.495	0.000
z	0.000	0.000	7.974

<r²> (average value of r²) Å²

<r²>	249.713
(<r²>)^1/2	15.802

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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