CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-595.828048
Energy at 298.15K
HF Energy	-595.828048
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	3017	55.65
2	A'	3064	3004	87.23
3	A'	3057	2997	0.43
4	A'	3004	2945	30.62
5	A'	2992	2934	18.95
6	A'	2981	2923	29.90
7	A'	2640	2588	31.98
8	A'	1518	1489	10.04
9	A'	1511	1482	7.14
10	A'	1488	1459	0.02
11	A'	1475	1446	4.27
12	A'	1430	1402	5.91
13	A'	1395	1368	4.19
14	A'	1308	1283	24.05
15	A'	1262	1237	11.75
16	A'	1211	1187	14.99
17	A'	1044	1023	0.16
18	A'	950	932	1.09
19	A'	923	904	1.06
20	A'	864	847	5.77
21	A'	748	734	5.29
22	A'	682	669	0.52
23	A'	448	439	1.87
24	A'	388	381	0.16
25	A'	310	304	0.50
26	A'	251	246	0.02
27	A'	202	198	1.65
28	A"	3072	3012	12.21
29	A"	3062	3002	64.86
30	A"	3056	2996	0.03
31	A"	3054	2994	3.22
32	A"	2986	2928	40.09
33	A"	1509	1479	4.42
34	A"	1486	1457	0.00
35	A"	1483	1454	0.24
36	A"	1401	1373	6.46
37	A"	1294	1268	1.16
38	A"	1146	1124	3.34
39	A"	1043	1022	0.93
40	A"	955	937	0.00
41	A"	933	915	0.07
42	A"	872	855	1.96
43	A"	411	403	0.00
44	A"	330	323	0.11
45	A"	270	264	0.02
46	A"	213	209	0.11
47	A"	126	124	4.94
48	A"	57i	55i	17.47

Unscaled Zero Point Vibrational Energy (zpe) 34433.3 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 33758.4 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 B97D3/6-31G*

A	B	C
0.14330	0.05618	0.05578

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.675	0.427	0.000
C2	1.190	1.884	0.000
H3	2.290	1.900	0.000
S4	-1.676	-1.170	0.000
H5	-2.945	-0.701	0.000
C6	-0.870	0.503	0.000
C7	1.190	-0.291	1.263
C8	1.190	-0.291	-1.263
H9	-1.208	1.049	0.892
H10	-1.208	1.049	-0.892
H11	2.290	-0.275	1.290
H12	2.290	-0.275	-1.290
H13	0.865	-1.340	1.292
H14	0.865	-1.340	-1.292
H15	0.820	0.202	2.175
H16	0.820	0.202	-2.175
H17	0.844	2.430	-0.891
H18	0.844	2.430	0.891

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5448	2.1856	2.8424	3.7916	1.5464	1.5416	1.5416	2.1745	2.1745	2.1825	2.1825	2.1977	2.1977	2.1914	2.1914	2.1981	2.1981
C2	1.5448		1.1002	4.1882	4.8763	2.4798	2.5150	2.5150	2.6917	2.6917	2.7446	2.7446	3.4884	3.4884	2.7744	2.7744	1.1007	1.1007
H3	2.1856	1.1002		5.0156	5.8454	3.4548	2.7579	2.7579	3.7093	3.7093	2.5285	2.5285	3.7681	3.7681	3.1268	3.1268	1.7792	1.7792
S4	2.8424	4.1882	5.0156		1.3529	1.8571	3.2529	3.2529	2.4368	2.4368	4.2651	4.2651	2.8558	2.8558	3.5833	3.5833	4.4837	4.4837
H5	3.7916	4.8763	5.8454	1.3529		2.3990	4.3427	4.3427	2.6215	2.6215	5.4078	5.4078	4.0736	4.0736	4.4403	4.4403	4.9951	4.9951
C6	1.5464	2.4798	3.4548	1.8571	2.3990		2.5430	2.5430	1.0993	1.0993	3.4998	3.4998	2.8417	2.8417	2.7703	2.7703	2.7283	2.7283
C7	1.5416	2.5150	2.7579	3.2529	4.3427	2.5430		2.5262	2.7719	3.4914	1.1003	2.7795	1.0986	2.7813	1.1005	3.4928	3.4874	2.7677
C8	1.5416	2.5150	2.7579	3.2529	4.3427	2.5430	2.5262		3.4914	2.7719	2.7795	1.1003	2.7813	1.0986	3.4928	1.1005	2.7677	3.4874
H9	2.1745	2.6917	3.7093	2.4368	2.6215	1.0993	2.7719	3.4914		1.7839	3.7611	4.3298	3.1884	3.8439	2.5448	3.7730	3.0493	2.4738
H10	2.1745	2.6917	3.7093	2.4368	2.6215	1.0993	3.4914	2.7719	1.7839		4.3298	3.7611	3.8439	3.1884	3.7730	2.5448	2.4738	3.0493
H11	2.1825	2.7446	2.5285	4.2651	5.4078	3.4998	1.1003	2.7795	3.7611	4.3298		2.5791	1.7787	3.1352	1.7810	3.7935	3.7630	3.0926
H12	2.1825	2.7446	2.5285	4.2651	5.4078	3.4998	2.7795	1.1003	4.3298	3.7611	2.5791		3.1352	1.7787	3.7935	1.7810	3.0926	3.7630
H13	2.1977	3.4884	3.7681	2.8558	4.0736	2.8417	1.0986	2.7813	3.1884	3.8439	1.7787	3.1352		2.5844	1.7771	3.7947	4.3564	3.7911
H14	2.1977	3.4884	3.7681	2.8558	4.0736	2.8417	2.7813	1.0986	3.8439	3.1884	3.1352	1.7787	2.5844		3.7947	1.7771	3.7911	4.3564
H15	2.1914	2.7744	3.1268	3.5833	4.4403	2.7703	1.1005	3.4928	2.5448	3.7730	1.7810	3.7935	1.7771	3.7947		4.3498	3.7901	2.5717
H16	2.1914	2.7744	3.1268	3.5833	4.4403	2.7703	3.4928	1.1005	3.7730	2.5448	3.7935	1.7810	3.7947	1.7771	4.3498		2.5717	3.7901
H17	2.1981	1.1007	1.7792	4.4837	4.9951	2.7283	3.4874	2.7677	3.0493	2.4738	3.7630	3.0926	4.3564	3.7911	3.7901	2.5717		1.7821
H18	2.1981	1.1007	1.7792	4.4837	4.9951	2.7283	2.7677	3.4874	2.4738	3.0493	3.0926	3.7630	3.7911	4.3564	2.5717	3.7901	1.7821

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	110.476	C1	C2	H17	111.326
C1	C2	H18	111.326	C1	C6	S4	113.717
C1	C6	H9	109.188	C1	C6	H10	109.188
C1	C7	H11	110.366	C1	C7	H13	111.809
C1	C7	H15	111.052	C1	C8	H12	110.366
C1	C8	H14	111.809	C1	C8	H16	111.052
C2	C1	C6	106.641	C2	C1	C7	108.908
C2	C1	C8	108.908	H3	C2	H17	107.779
H3	C2	H18	107.779	S4	C6	H9	108.271
S4	C6	H10	108.271	H5	S4	C6	96.078
C6	C1	C7	111.126	C6	C1	C8	111.126
C7	C1	C8	110.027	H9	C6	H10	108.055
H11	C7	H13	107.833	H11	C7	H15	107.913
H12	C8	H14	107.833	H12	C8	H16	107.913
H13	C7	H15	107.714	H14	C8	H16	107.714
H17	C2	H18	108.003

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.069
2	C	-0.450
3	H	0.151
4	S	-0.102
5	H	0.093
6	C	-0.402
7	C	-0.451
8	C	-0.451
9	H	0.170
10	H	0.170
11	H	0.144
12	H	0.144
13	H	0.168
14	H	0.168
15	H	0.144
16	H	0.144
17	H	0.145
18	H	0.145

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

	x	y	z	Total
	0.172	1.697	0.000	1.706
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.007	-2.124	0.000
y	-2.124	-49.110	0.000
z	0.000	0.000	-48.563

Traceless
	x	y	z
x	4.829	-2.124	0.000
y	-2.124	-2.824	0.000
z	0.000	0.000	-2.005

Polar
3z²-r²	-4.010
x²-y²	5.102
xy	-2.124
xz	0.000
yz	0.000

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

	x	y	z
x	11.558	1.161	0.000
y	1.161	10.580	0.000
z	0.000	0.000	9.264

<r²> (average value of r²) Å²

<r²>	245.997
(<r²>)^1/2	15.684

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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