CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-595.830024
Energy at 298.15K	-595.842481
Nuclear repulsion energy	312.779753

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 BLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3032	3026	51.72
2	A'	3022	3016	79.88
3	A'	3014	3008	0.04
4	A'	2978	2972	25.16
5	A'	2959	2953	14.65
6	A'	2947	2942	27.34
7	A'	2582	2578	5.52
8	A'	1459	1457	10.94
9	A'	1451	1448	9.28
10	A'	1428	1425	0.01
11	A'	1418	1416	2.99
12	A'	1380	1377	7.88
13	A'	1343	1341	6.76
14	A'	1255	1253	15.31
15	A'	1222	1220	9.28
16	A'	1172	1170	12.64
17	A'	1012	1010	0.11
18	A'	920	918	1.01
19	A'	894	892	0.77
20	A'	833	831	4.36
21	A'	723	721	6.23
22	A'	662	661	1.24
23	A'	444	443	1.87
24	A'	388	387	0.15
25	A'	305	304	0.35
26	A'	241	241	0.02
27	A'	192	191	1.41
28	A"	3033	3027	29.55
29	A"	3027	3021	1.94
30	A"	3017	3011	31.52
31	A"	3013	3008	2.09
32	A"	2952	2946	36.01
33	A"	1449	1446	4.62
34	A"	1427	1425	0.13
35	A"	1424	1421	0.14
36	A"	1350	1348	8.59
37	A"	1252	1249	1.02
38	A"	1105	1103	2.12
39	A"	1010	1008	1.26
40	A"	928	926	0.01
41	A"	908	906	0.00
42	A"	845	844	1.49
43	A"	412	411	0.00
44	A"	324	324	0.13
45	A"	258	258	0.03
46	A"	196	196	0.09
47	A"	130	130	4.44
48	A"	25	25	8.98

Unscaled Zero Point Vibrational Energy (zpe) 33680.1 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 33616.1 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 BLYP/aug-cc-pVDZ

A	B	C
0.14149	0.05502	0.05463

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.683	0.433	0.000
C2	1.203	1.899	0.000
H3	2.308	1.915	0.000
S4	-1.698	-1.184	0.000
H5	-2.977	-0.704	0.000
C6	-0.871	0.510	0.000
C7	1.203	-0.290	1.271
C8	1.203	-0.290	-1.271
H9	-1.216	1.051	0.898
H10	-1.216	1.051	-0.898
H11	2.308	-0.279	1.294
H12	2.308	-0.279	-1.294
H13	0.873	-1.343	1.305
H14	0.873	-1.343	-1.305
H15	0.838	0.208	2.189
H16	0.838	0.208	-2.189
H17	0.856	2.448	-0.895
H18	0.856	2.448	0.895

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5553	2.1997	2.8785	3.8330	1.5559	1.5512	1.5512	2.1899	2.1899	2.1958	2.1958	2.2117	2.2117	2.2057	2.2057	2.2123	2.2123
C2	1.5553		1.1058	4.2330	4.9239	2.4952	2.5306	2.5306	2.7152	2.7152	2.7643	2.7643	3.5100	3.5100	2.7898	2.7898	1.1061	1.1061
H3	2.1997	1.1058		5.0654	5.8989	3.4755	2.7748	2.7748	3.7378	3.7378	2.5480	2.5480	3.7921	3.7921	3.1415	3.1415	1.7871	1.7871
S4	2.8785	4.2330	5.0654		1.3662	1.8858	3.2907	3.2907	2.4569	2.4569	4.3060	4.3060	2.8875	2.8875	3.6275	3.6275	4.5301	4.5301
H5	3.8330	4.9239	5.8989	1.3662		2.4316	4.3883	4.3883	2.6439	2.6439	5.4578	5.4578	4.1150	4.1150	4.4918	4.4918	5.0433	5.0433
C6	1.5559	2.4952	3.4755	1.8858	2.4316		2.5599	2.5599	1.1035	1.1035	3.5217	3.5217	2.8596	2.8596	2.7930	2.7930	2.7458	2.7458
C7	1.5512	2.5306	2.7748	3.2907	4.3883	2.5599		2.5415	2.7904	3.5141	1.1056	2.7932	1.1042	2.8024	1.1060	3.5141	3.5083	2.7853
C8	1.5512	2.5306	2.7748	3.2907	4.3883	2.5599	2.5415		3.5141	2.7904	2.7932	1.1056	2.8024	1.1042	3.5141	1.1060	2.7853	3.5083
H9	2.1899	2.7152	3.7378	2.4569	2.6439	1.1035	2.7904	3.5141		1.7952	3.7875	4.3581	3.2033	3.8662	2.5683	3.8019	3.0755	2.4990
H10	2.1899	2.7152	3.7378	2.4569	2.6439	1.1035	3.5141	2.7904	1.7952		4.3581	3.7875	3.8662	3.2033	3.8019	2.5683	2.4990	3.0755
H11	2.1958	2.7643	2.5480	4.3060	5.4578	3.5217	1.1056	2.7932	3.7875	4.3581		2.5889	1.7863	3.1541	1.7884	3.8120	3.7871	3.1157
H12	2.1958	2.7643	2.5480	4.3060	5.4578	3.5217	2.7932	1.1056	4.3581	3.7875	2.5889		3.1541	1.7863	3.8120	1.7884	3.1157	3.7871
H13	2.2117	3.5100	3.7921	2.8875	4.1150	2.8596	1.1042	2.8024	3.2033	3.8662	1.7863	3.1541		2.6104	1.7851	3.8228	4.3835	3.8134
H14	2.2117	3.5100	3.7921	2.8875	4.1150	2.8596	2.8024	1.1042	3.8662	3.2033	3.1541	1.7863	2.6104		3.8228	1.7851	3.8134	4.3835
H15	2.2057	2.7898	3.1415	3.6275	4.4918	2.7930	1.1060	3.5141	2.5683	3.8019	1.7884	3.8120	1.7851	3.8228		4.3775	3.8119	2.5873
H16	2.2057	2.7898	3.1415	3.6275	4.4918	2.7930	3.5141	1.1060	3.8019	2.5683	3.8120	1.7884	3.8228	1.7851	4.3775		2.5873	3.8119
H17	2.2123	1.1061	1.7871	4.5301	5.0433	2.7458	3.5083	2.7853	3.0755	2.4990	3.7871	3.1157	4.3835	3.8134	3.8119	2.5873		1.7902
H18	2.2123	1.1061	1.7871	4.5301	5.0433	2.7458	2.7853	3.5083	2.4990	3.0755	3.1157	3.7871	3.8134	4.3835	2.5873	3.8119	1.7902

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	110.368	C1	C2	H17	111.343
C1	C2	H18	111.343	C1	C6	S4	113.165
C1	C6	H9	109.690	C1	C6	H10	109.690
C1	C7	H11	110.353	C1	C7	H13	111.699
C1	C7	H15	111.107	C1	C8	H12	110.353
C1	C8	H14	111.699	C1	C8	H16	111.107
C2	C1	C6	106.641	C2	C1	C7	109.099
C2	C1	C8	109.099	H3	C2	H17	107.795
H3	C2	H18	107.795	S4	C6	H9	107.661
S4	C6	H10	107.661	H5	S4	C6	95.454
C6	C1	C7	110.949	C6	C1	C8	110.949
C7	C1	C8	110.016	H9	C6	H10	108.861
H11	C7	H13	107.868	H11	C7	H15	107.925
H12	C8	H14	107.868	H12	C8	H16	107.925
H13	C7	H15	107.738	H14	C8	H16	107.738
H17	C2	H18	108.050

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-2.644
2	C	1.723
3	H	-0.354
4	S	0.183
5	H	-0.040
6	C	1.302
7	C	1.778
8	C	1.778
9	H	-0.564
10	H	-0.564
11	H	-0.313
12	H	-0.313
13	H	-0.342
14	H	-0.342
15	H	-0.321
16	H	-0.321
17	H	-0.324
18	H	-0.324

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

	x	y	z	Total
	0.338	1.556	0.000	1.593
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.723	-2.164	0.000
y	-2.164	-50.796	0.000
z	0.000	0.000	-50.454

Traceless
	x	y	z
x	3.901	-2.164	0.000
y	-2.164	-2.207	0.000
z	0.000	0.000	-1.694

Polar
3z²-r²	-3.389
x²-y²	4.072
xy	-2.164
xz	0.000
yz	0.000

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

	x	y	z
x	14.468	1.446	0.000
y	1.446	13.625	0.000
z	0.000	0.000	12.509

<r²> (average value of r²) Å²

<r²>	251.423
(<r²>)^1/2	15.856

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

using model chemistry: BLYP/aug-cc-pVDZ

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: BLYP/aug-cc-pVDZ

States and conformations

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