CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-595.984872
Energy at 298.15K
HF Energy	-595.984872
Nuclear repulsion energy	318.078246

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	2992	47.58
2	A'	3124	2987	65.69
3	A'	3119	2982	0.44
4	A'	3072	2937	24.26
5	A'	3051	2917	12.10
6	A'	3043	2909	26.94
7	A'	2763	2641	3.43
8	A'	1521	1455	12.90
9	A'	1510	1443	10.47
10	A'	1488	1422	0.09
11	A'	1482	1417	4.56
12	A'	1435	1372	11.11
13	A'	1403	1341	11.19
14	A'	1318	1260	8.51
15	A'	1287	1230	10.62
16	A'	1229	1175	13.03
17	A'	1057	1010	0.10
18	A'	967	924	0.60
19	A'	942	901	0.77
20	A'	883	845	6.16
21	A'	785	751	3.35
22	A'	704	673	0.11
23	A'	455	435	1.29
24	A'	400	382	0.20
25	A'	320	306	0.26
26	A'	230	220	0.05
27	A'	196	187	1.41
28	A"	3127	2990	36.94
29	A"	3125	2988	0.07
30	A"	3119	2982	12.68
31	A"	3116	2979	10.15
32	A"	3046	2912	32.52
33	A"	1506	1440	6.44
34	A"	1486	1421	0.03
35	A"	1478	1413	0.02
36	A"	1410	1348	13.50
37	A"	1315	1257	0.88
38	A"	1156	1105	2.38
39	A"	1049	1003	0.85
40	A"	969	927	0.00
41	A"	951	909	0.23
42	A"	888	849	1.48
43	A"	420	401	0.00
44	A"	334	320	0.15
45	A"	258	246	0.01
46	A"	186	178	0.71
47	A"	129	124	7.37
48	A"	18i	18i	10.33

Unscaled Zero Point Vibrational Energy (zpe) 34981.6 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 33442.4 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 wB97X-D/cc-pVTZ

A	B	C
0.14551	0.05713	0.05675

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.675	0.417	0.000
C2	1.190	1.861	0.000
H3	2.281	1.877	0.000
S4	-1.681	-1.147	0.000
H5	-2.940	-0.688	0.000
C6	-0.863	0.495	0.000
C7	1.190	-0.294	1.255
C8	1.190	-0.294	-1.255
H9	-1.197	1.038	0.884
H10	-1.197	1.038	-0.884
H11	2.281	-0.271	1.281
H12	2.281	-0.271	-1.281
H13	0.877	-1.337	1.288
H14	0.877	-1.337	-1.288
H15	0.822	0.194	2.159
H16	0.822	0.194	-2.159
H17	0.847	2.402	-0.884
H18	0.847	2.402	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		1.5334	2.1713	2.8274	3.7796	1.5393	1.5317	1.5317	2.1606	2.1606	2.1669	2.1669	2.1852	2.1852	2.1759	2.1759	2.1798	2.1798
C2	1.5334		1.0912	4.1584	4.8534	2.4661	2.4935	2.4935	2.6753	2.6753	2.7158	2.7158	3.4616	3.4616	2.7529	2.7529	1.0915	1.0915
H3	2.1713	1.0912		4.9846	5.8174	3.4346	2.7347	2.7347	3.6856	3.6856	2.5012	2.5012	3.7366	3.7366	3.1029	3.1029	1.7643	1.7643
S4	2.8274	4.1584	4.9846		1.3403	1.8345	3.2477	3.2477	2.4059	2.4059	4.2551	4.2551	2.8698	2.8698	3.5671	3.5671	4.4462	4.4462
H5	3.7796	4.8534	5.8174	1.3403		2.3902	4.3348	4.3348	2.6070	2.6070	5.3920	5.3920	4.0801	4.0801	4.4261	4.4261	4.9670	4.9670
C6	1.5393	2.4661	3.4346	1.8345	2.3902		2.5323	2.5323	1.0896	1.0896	3.4801	3.4801	2.8354	2.8354	2.7552	2.7552	2.7097	2.7097
C7	1.5317	2.4935	2.7347	3.2477	4.3348	2.5323		2.5102	2.7584	3.4707	1.0912	2.7610	1.0898	2.7665	1.0916	3.4688	3.4581	2.7426
C8	1.5317	2.4935	2.7347	3.2477	4.3348	2.5323	2.5102		3.4707	2.7584	2.7610	1.0912	2.7665	1.0898	3.4688	1.0916	2.7426	3.4581
H9	2.1606	2.6753	3.6856	2.4059	2.6070	1.0896	2.7584	3.4707		1.7675	3.7370	4.3005	3.1781	3.8280	2.5326	3.7480	3.0272	2.4576
H10	2.1606	2.6753	3.6856	2.4059	2.6070	1.0896	3.4707	2.7584	1.7675		4.3005	3.7370	3.8280	3.1781	3.7480	2.5326	2.4576	3.0272
H11	2.1669	2.7158	2.5012	4.2551	5.3920	3.4801	1.0912	2.7610	3.7370	4.3005		2.5626	1.7631	3.1160	1.7654	3.7662	3.7265	3.0590
H12	2.1669	2.7158	2.5012	4.2551	5.3920	3.4801	2.7610	1.0912	4.3005	3.7370	2.5626		3.1160	1.7631	3.7662	1.7654	3.0590	3.7265
H13	2.1852	3.4616	3.7366	2.8698	4.0801	2.8354	1.0898	2.7665	3.1781	3.8280	1.7631	3.1160		2.5759	1.7622	3.7723	4.3238	3.7606
H14	2.1852	3.4616	3.7366	2.8698	4.0801	2.8354	2.7665	1.0898	3.8280	3.1781	3.1160	1.7631	2.5759		3.7723	1.7622	3.7606	4.3238
H15	2.1759	2.7529	3.1029	3.5671	4.4261	2.7552	1.0916	3.4688	2.5326	3.7480	1.7654	3.7662	1.7622	3.7723		4.3189	3.7600	2.5503
H16	2.1759	2.7529	3.1029	3.5671	4.4261	2.7552	3.4688	1.0916	3.7480	2.5326	3.7662	1.7654	3.7723	1.7622	4.3189		2.5503	3.7600
H17	2.1798	1.0915	1.7643	4.4462	4.9670	2.7097	3.4581	2.7426	3.0272	2.4576	3.7265	3.0590	4.3238	3.7606	3.7600	2.5503		1.7675
H18	2.1798	1.0915	1.7643	4.4462	4.9670	2.7097	2.7426	3.4581	2.4576	3.0272	3.0590	3.7265	3.7606	4.3238	2.5503	3.7600	1.7675

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	110.512	C1	C2	H17	111.167
C1	C2	H18	111.167	C1	C6	S4	113.583
C1	C6	H9	109.354	C1	C6	H10	109.354
C1	C7	H11	110.277	C1	C7	H13	111.827
C1	C7	H15	110.976	C1	C8	H12	110.277
C1	C8	H14	111.827	C1	C8	H16	110.976
C2	C1	C6	106.751	C2	C1	C7	108.881
C2	C1	C8	108.881	H3	C2	H17	107.866
H3	C2	H18	107.866	S4	C6	H9	108.008
S4	C6	H10	108.008	H5	S4	C6	96.443
C6	C1	C7	111.089	C6	C1	C8	111.089
C7	C1	C8	110.047	H9	C6	H10	108.402
H11	C7	H13	107.881	H11	C7	H15	107.957
H12	C8	H14	107.881	H12	C8	H16	107.957
H13	C7	H15	107.775	H14	C8	H16	107.775
H17	C2	H18	108.129

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.012
2	C	-0.310
3	H	0.103
4	S	-0.186
5	H	0.099
6	C	-0.188
7	C	-0.308
8	C	-0.308
9	H	0.122
10	H	0.122
11	H	0.102
12	H	0.102
13	H	0.116
14	H	0.116
15	H	0.101
16	H	0.101
17	H	0.101
18	H	0.101

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

	x	y	z	Total
	0.194	1.580	0.000	1.592
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.730	-2.013	0.000
y	-2.013	-49.429	0.000
z	0.000	0.000	-48.895

Traceless
	x	y	z
x	4.433	-2.013	0.000
y	-2.013	-2.617	0.000
z	0.000	0.000	-1.816

Polar
3z²-r²	-3.631
x²-y²	4.700
xy	-2.013
xz	0.000
yz	0.000

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

	x	y	z
x	12.677	1.168	0.000
y	1.168	11.894	0.000
z	0.000	0.000	10.467

<r²> (average value of r²) Å²

<r²>	242.730
(<r²>)^1/2	15.580

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

using model chemistry: wB97X-D/cc-pVTZ

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: wB97X-D/cc-pVTZ

States and conformations

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