CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-595.995973
Energy at 298.15K
HF Energy	-595.995973
Nuclear repulsion energy	316.778792

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	2997	54.08
2	A'	3097	2989	74.52
3	A'	3092	2984	0.30
4	A'	3044	2938	25.69
5	A'	3027	2921	13.09
6	A'	3018	2912	28.98
7	A'	2705	2610	6.83
8	A'	1525	1471	7.89
9	A'	1516	1463	7.36
10	A'	1494	1442	0.10
11	A'	1480	1428	3.65
12	A'	1433	1383	5.13
13	A'	1398	1349	3.40
14	A'	1301	1255	16.14
15	A'	1272	1228	11.31
16	A'	1217	1174	16.60
17	A'	1049	1012	0.17
18	A'	954	920	0.64
19	A'	929	897	0.40
20	A'	871	841	5.64
21	A'	761	735	4.42
22	A'	690	666	0.24
23	A'	432	417	1.84
24	A'	370	357	0.27
25	A'	299	288	0.29
26	A'	240	231	0.01
27	A'	189	183	1.44
28	A"	3103	2994	20.55
29	A"	3101	2992	19.40
30	A"	3093	2984	22.64
31	A"	3090	2982	4.27
32	A"	3022	2916	35.29
33	A"	1514	1461	3.65
34	A"	1492	1440	0.02
35	A"	1488	1436	0.17
36	A"	1404	1355	5.56
37	A"	1299	1253	1.10
38	A"	1141	1102	2.16
39	A"	1042	1006	0.93
40	A"	952	918	0.00
41	A"	935	903	0.08
42	A"	873	843	1.29
43	A"	386	373	0.01
44	A"	313	303	0.11
45	A"	257	248	0.02
46	A"	204	197	0.03
47	A"	121	117	1.60
48	A"	96i	93i	17.62

Unscaled Zero Point Vibrational Energy (zpe) 34620.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33409.0 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 TPSSh/6-31G(2df,p)

A	B	C
0.14396	0.05681	0.05642

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.667	0.430	0.000
C2	1.178	1.884	0.000
H3	2.274	1.902	0.000
S4	-1.652	-1.170	0.000
H5	-2.918	-0.722	0.000
C6	-0.873	0.502	0.000
C7	1.178	-0.289	1.260
C8	1.178	-0.289	-1.260
H9	-1.218	1.036	0.890
H10	-1.218	1.036	-0.890
H11	2.274	-0.290	1.279
H12	2.274	-0.290	-1.279
H13	0.839	-1.329	1.296
H14	0.839	-1.329	-1.296
H15	0.825	0.211	2.169
H16	0.825	0.211	-2.169
H17	0.833	2.427	-0.887
H18	0.833	2.427	0.887

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5414	2.1792	2.8174	3.7658	1.5416	1.5383	1.5383	2.1713	2.1713	2.1764	2.1764	2.1914	2.1914	2.1861	2.1861	2.1920	2.1920
C2	1.5414		1.0956	4.1639	4.8554	2.4735	2.5118	2.5118	2.6938	2.6938	2.7499	2.7499	3.4810	3.4810	2.7622	2.7622	1.0962	1.0962
H3	2.1792	1.0956		4.9849	5.8176	3.4442	2.7544	2.7544	3.7066	3.7066	2.5376	2.5376	3.7653	3.7653	3.1088	3.1088	1.7719	1.7719
S4	2.8174	4.1639	4.9849		1.3425	1.8443	3.2215	3.2215	2.4177	2.4177	4.2223	4.2223	2.8126	2.8126	3.5705	3.5705	4.4612	4.4612
H5	3.7658	4.8554	5.8176	1.3425		2.3837	4.3080	4.3080	2.6025	2.6025	5.3650	5.3650	4.0202	4.0202	4.4257	4.4257	4.9778	4.9778
C6	1.5416	2.4735	3.4442	1.8443	2.3837		2.5340	2.5340	1.0941	1.0941	3.4880	3.4880	2.8214	2.8214	2.7699	2.7699	2.7211	2.7211
C7	1.5383	2.5118	2.7544	3.2215	4.3080	2.5340		2.5207	2.7635	3.4820	1.0958	2.7658	1.0948	2.7808	1.0960	3.4839	3.4797	2.7633
C8	1.5383	2.5118	2.7544	3.2215	4.3080	2.5340	2.5207		3.4820	2.7635	2.7658	1.0958	2.7808	1.0948	3.4839	1.0960	2.7633	3.4797
H9	2.1713	2.6938	3.7066	2.4177	2.6025	1.0941	2.7635	3.4820		1.7802	3.7559	4.3198	3.1605	3.8214	2.5478	3.7703	3.0501	2.4788
H10	2.1713	2.6938	3.7066	2.4177	2.6025	1.0941	3.4820	2.7635	1.7802		4.3198	3.7559	3.8214	3.1605	3.7703	2.5478	2.4788	3.0501
H11	2.1764	2.7499	2.5376	4.2223	5.3650	3.4880	1.0958	2.7658	3.7559	4.3198		2.5584	1.7721	3.1261	1.7731	3.7741	3.7620	3.1005
H12	2.1764	2.7499	2.5376	4.2223	5.3650	3.4880	2.7658	1.0958	4.3198	3.7559	2.5584		3.1261	1.7721	3.7741	1.7731	3.1005	3.7620
H13	2.1914	3.4810	3.7653	2.8126	4.0202	2.8214	1.0948	2.7808	3.1605	3.8214	1.7721	3.1261		2.5923	1.7703	3.7923	4.3446	3.7784
H14	2.1914	3.4810	3.7653	2.8126	4.0202	2.8214	2.7808	1.0948	3.8214	3.1605	3.1261	1.7721	2.5923		3.7923	1.7703	3.7784	4.3446
H15	2.1861	2.7622	3.1088	3.5705	4.4257	2.7699	1.0960	3.4839	2.5478	3.7703	1.7731	3.7741	1.7703	3.7923		4.3387	3.7755	2.5604
H16	2.1861	2.7622	3.1088	3.5705	4.4257	2.7699	3.4839	1.0960	3.7703	2.5478	3.7741	1.7731	3.7923	1.7703	4.3387		2.5604	3.7755
H17	2.1920	1.0962	1.7719	4.4612	4.9778	2.7211	3.4797	2.7633	3.0501	2.4788	3.7620	3.1005	4.3446	3.7784	3.7755	2.5604		1.7743
H18	2.1920	1.0962	1.7719	4.4612	4.9778	2.7211	2.7633	3.4797	2.4788	3.0501	3.1005	3.7620	3.7784	4.3446	2.5604	3.7755	1.7743

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	110.308	C1	C2	H17	111.289
C1	C2	H18	111.289	C1	C6	S4	112.328
C1	C6	H9	109.775	C1	C6	H10	109.775
C1	C7	H11	110.302	C1	C7	H13	111.554
C1	C7	H15	111.051	C1	C8	H12	110.302
C1	C8	H14	111.554	C1	C8	H16	111.051
C2	C1	C6	106.699	C2	C1	C7	109.291
C2	C1	C8	109.291	H3	C2	H17	107.879
H3	C2	H18	107.879	S4	C6	H9	107.995
S4	C6	H10	107.995	H5	S4	C6	95.542
C6	C1	C7	110.727	C6	C1	C8	110.727
C7	C1	C8	110.031	H9	C6	H10	108.890
H11	C7	H13	107.994	H11	C7	H15	107.992
H12	C8	H14	107.994	H12	C8	H16	107.992
H13	C7	H15	107.811	H14	C8	H16	107.811
H17	C2	H18	108.058

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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