CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-596.068470
Energy at 298.15K	-596.081176
HF Energy	-596.068470
Nuclear repulsion energy	316.634277

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	2996	46.70
2	A'	3086	2986	71.18
3	A'	3079	2979	1.00
4	A'	3047	2948	23.37
5	A'	3028	2929	12.15
6	A'	3017	2919	24.12
7	A'	2681	2594	3.14
8	A'	1516	1467	12.99
9	A'	1508	1459	10.52
10	A'	1488	1440	0.04
11	A'	1477	1429	3.69
12	A'	1433	1386	8.06
13	A'	1399	1354	7.89
14	A'	1309	1266	12.27
15	A'	1271	1230	10.51
16	A'	1220	1180	13.00
17	A'	1051	1017	0.11
18	A'	956	925	0.59
19	A'	927	897	0.79
20	A'	868	840	4.81
21	A'	758	734	4.55
22	A'	688	665	0.39
23	A'	451	436	1.35
24	A'	391	378	0.14
25	A'	311	301	0.28
26	A'	247	239	0.01
27	A'	198	191	1.36
28	A"	3096	2996	26.37
29	A"	3092	2991	0.76
30	A"	3081	2981	28.17
31	A"	3078	2978	1.85
32	A"	3021	2923	32.44
33	A"	1506	1457	5.54
34	A"	1486	1438	0.04
35	A"	1481	1433	0.17
36	A"	1405	1360	10.10
37	A"	1301	1259	1.07
38	A"	1149	1112	2.10
39	A"	1048	1014	1.20
40	A"	964	932	0.01
41	A"	939	909	0.00
42	A"	876	847	1.61
43	A"	411	398	0.00
44	A"	328	317	0.15
45	A"	264	255	0.01
46	A"	209	202	0.14
47	A"	140	135	5.12
48	A"	46	44	9.55

Unscaled Zero Point Vibrational Energy (zpe) 34711.2 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 33583.1 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 B3LYP/aug-cc-pVTZ

A	B	C
0.14452	0.05643	0.05603

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.674	0.426	0.000
C2	1.188	1.876	0.000
H3	2.279	1.894	0.000
S4	-1.675	-1.164	0.000
H5	-2.938	-0.705	0.000
C6	-0.865	0.500	0.000
C7	1.188	-0.289	1.258
C8	1.188	-0.289	-1.258
H9	-1.204	1.037	0.884
H10	-1.204	1.037	-0.884
H11	2.279	-0.282	1.279
H12	2.279	-0.282	-1.279
H13	0.860	-1.328	1.294
H14	0.860	-1.328	-1.294
H15	0.830	0.204	2.164
H16	0.830	0.204	-2.164
H17	0.845	2.419	-0.883
H18	0.845	2.419	0.883

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5384	2.1751	2.8362	3.7848	1.5406	1.5354	1.5354	2.1640	2.1640	2.1710	2.1710	2.1879	2.1879	2.1809	2.1809	2.1863	2.1863
C2	1.5384		1.0913	4.1756	4.8666	2.4715	2.5042	2.5042	2.6846	2.6846	2.7354	2.7354	3.4713	3.4713	2.7581	2.7581	1.0917	1.0917
H3	2.1751	1.0913		4.9983	5.8285	3.4393	2.7458	2.7458	3.6944	3.6944	2.5238	2.5238	3.7511	3.7511	3.1045	3.1045	1.7639	1.7639
S4	2.8362	4.1756	4.9983		1.3440	1.8502	3.2465	3.2465	2.4185	2.4185	4.2480	4.2480	2.8507	2.8507	3.5817	3.5817	4.4682	4.4682
H5	3.7848	4.8666	5.8285	1.3440		2.3976	4.3330	4.3330	2.6123	2.6123	5.3879	5.3879	4.0605	4.0605	4.4395	4.4395	4.9849	4.9849
C6	1.5406	2.4715	3.4393	1.8502	2.3976		2.5333	2.5333	1.0892	1.0892	3.4828	3.4828	2.8269	2.8269	2.7649	2.7649	2.7180	2.7180
C7	1.5354	2.5042	2.7458	3.2465	4.3330	2.5333		2.5153	2.7605	3.4741	1.0913	2.7617	1.0900	2.7745	1.0917	3.4753	3.4690	2.7552
C8	1.5354	2.5042	2.7458	3.2465	4.3330	2.5333	2.5153		3.4741	2.7605	2.7617	1.0913	2.7745	1.0900	3.4753	1.0917	2.7552	3.4690
H9	2.1640	2.6846	3.6944	2.4185	2.6123	1.0892	2.7605	3.4741		1.7690	3.7451	4.3073	3.1662	3.8214	2.5439	3.7586	3.0385	2.4714
H10	2.1640	2.6846	3.6944	2.4185	2.6123	1.0892	3.4741	2.7605	1.7690		4.3073	3.7451	3.8214	3.1662	3.7586	2.5439	2.4714	3.0385
H11	2.1710	2.7354	2.5238	4.2480	5.3879	3.4828	1.0913	2.7617	3.7451	4.3073		2.5588	1.7631	3.1194	1.7650	3.7668	3.7448	3.0828
H12	2.1710	2.7354	2.5238	4.2480	5.3879	3.4828	2.7617	1.0913	4.3073	3.7451	2.5588		3.1194	1.7631	3.7668	1.7650	3.0828	3.7448
H13	2.1879	3.4713	3.7511	2.8507	4.0605	2.8269	1.0900	2.7745	3.1662	3.8214	1.7631	3.1194		2.5880	1.7620	3.7822	4.3336	3.7695
H14	2.1879	3.4713	3.7511	2.8507	4.0605	2.8269	2.7745	1.0900	3.8214	3.1662	3.1194	1.7631	2.5880		3.7822	1.7620	3.7695	4.3336
H15	2.1809	2.7581	3.1045	3.5817	4.4395	2.7649	1.0917	3.4753	2.5439	3.7586	1.7650	3.7668	1.7620	3.7822		4.3278	3.7671	2.5587
H16	2.1809	2.7581	3.1045	3.5817	4.4395	2.7649	3.4753	1.0917	3.7586	2.5439	3.7668	1.7650	3.7822	1.7620	4.3278		2.5587	3.7671
H17	2.1863	1.0917	1.7639	4.4682	4.9849	2.7180	3.4690	2.7552	3.0385	2.4714	3.7448	3.0828	4.3336	3.7695	3.7671	2.5587		1.7663
H18	2.1863	1.0917	1.7639	4.4682	4.9849	2.7180	2.7552	3.4690	2.4714	3.0385	3.0828	3.7448	3.7695	4.3336	2.5587	3.7671	1.7663

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	110.453	C1	C2	H17	111.324
C1	C2	H18	111.324	C1	C6	S4	113.218
C1	C6	H9	109.550	C1	C6	H10	109.550
C1	C7	H11	110.336	C1	C7	H13	111.767
C1	C7	H15	111.101	C1	C8	H12	110.336
C1	C8	H14	111.767	C1	C8	H16	111.101
C2	C1	C6	106.777	C2	C1	C7	109.111
C2	C1	C8	109.111	H3	C2	H17	107.800
H3	C2	H18	107.800	S4	C6	H9	107.911
S4	C6	H10	107.911	H5	S4	C6	95.990
C6	C1	C7	110.885	C6	C1	C8	110.885
C7	C1	C8	109.991	H9	C6	H10	108.586
H11	C7	H13	107.856	H11	C7	H15	107.900
H12	C8	H14	107.856	H12	C8	H16	107.900
H13	C7	H15	107.727	H14	C8	H16	107.727
H17	C2	H18	107.990

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/aug-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: B3LYP/aug-cc-pVTZ

States and conformations

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