CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-207.828024
Energy at 298.15K	-207.840559
Nuclear repulsion energy	237.712947

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3019	67.64
2	A'	3128	3006	105.78
3	A'	3119	2998	0.49
4	A'	3078	2958	29.49
5	A'	3040	2922	16.41
6	A'	3028	2910	33.20
7	A'	2503	2406	41.32
8	A'	1539	1479	23.16
9	A'	1528	1468	17.44
10	A'	1511	1452	0.24
11	A'	1492	1434	3.09
12	A'	1452	1396	14.60
13	A'	1425	1370	20.64
14	A'	1324	1273	12.66
15	A'	1294	1244	19.20
16	A'	1237	1189	18.23
17	A'	1057	1016	0.35
18	A'	963	926	1.60
19	A'	939	903	3.84
20	A'	858	824	9.13
21	A'	741	712	7.11
22	A'	674	648	1.65
23	A'	453	435	1.39
24	A'	391	376	0.03
25	A'	309	297	0.89
26	A'	247	238	0.03
27	A'	197	189	2.23
28	A"	3150	3028	42.35
29	A"	3135	3013	5.48
30	A"	3119	2998	44.95
31	A"	3115	2994	4.24
32	A"	3034	2916	44.89
33	A"	1528	1469	11.99
34	A"	1512	1453	0.13
35	A"	1504	1446	0.22
36	A"	1429	1374	23.71
37	A"	1319	1268	4.93
38	A"	1152	1108	3.98
39	A"	1058	1017	0.98
40	A"	979	941	0.00
41	A"	953	916	0.67
42	A"	890	856	3.32
43	A"	415	399	0.32
44	A"	331	318	0.16
45	A"	250	241	0.00
46	A"	193	186	0.30
47	A"	128	123	8.28
48	A"	19	18	21.76

Unscaled Zero Point Vibrational Energy (zpe) 34939.6 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 33583.9 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/LANL2DZ

A	B	C
0.14211	0.05474	0.05438

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.380	0.000
C2	-1.001	1.570	0.000
H3	-0.457	2.524	0.000
S4	0.231	-2.502	0.000
H5	-0.820	-3.395	0.000
C6	-0.850	-0.917	0.000
C7	0.884	0.463	1.270
C8	0.884	0.463	-1.270
H9	-1.482	-0.954	0.894
H10	-1.482	-0.954	-0.894
H11	1.432	1.415	1.290
H12	1.432	1.415	-1.290
H13	1.617	-0.352	1.305
H14	1.617	-0.352	-1.305
H15	0.273	0.404	2.181
H16	0.273	0.404	-2.181
H17	-1.645	1.550	-0.890
H18	-1.645	1.550	0.890

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5551	2.1918	2.8911	3.8628	1.5509	1.5498	1.5498	2.1854	2.1854	2.1872	2.1872	2.2029	2.2029	2.1983	2.1983	2.2064	2.2064
C2	1.5551		1.0980	4.2542	4.9680	2.4917	2.5285	2.5285	2.7210	2.7210	2.7579	2.7579	3.5000	3.5000	2.7823	2.7823	1.0987	1.0987
H3	2.1918	1.0980		5.0724	5.9295	3.4632	2.7675	2.7675	3.7347	3.7347	2.5418	2.5418	3.7780	3.7780	3.1282	3.1282	1.7753	1.7753
S4	2.8911	4.2542	5.0724		1.3792	1.9185	3.2906	3.2906	2.4754	2.4754	4.2945	4.2945	2.8712	2.8712	3.6331	3.6331	4.5533	4.5533
H5	3.8628	4.9680	5.9295	1.3792		2.4778	4.4042	4.4042	2.6817	2.6817	5.4646	5.4646	4.1107	4.1107	4.5141	4.5141	5.0917	5.0917
C6	1.5509	2.4917	3.4632	1.9185	2.4778		2.5543	2.5543	1.0953	1.0953	3.5081	3.5081	2.8473	2.8473	2.7860	2.7860	2.7408	2.7408
C7	1.5498	2.5285	2.7675	3.2906	4.4042	2.5543		2.5404	2.7834	3.5056	1.0982	2.7858	1.0963	2.7988	1.0986	3.5055	3.4994	2.7795
C8	1.5498	2.5285	2.7675	3.2906	4.4042	2.5543	2.5404		3.5056	2.7834	2.7858	1.0982	2.7988	1.0963	3.5055	1.0986	2.7795	3.4994
H9	2.1854	2.7210	3.7347	2.4754	2.6817	1.0953	2.7834	3.5056		1.7880	3.7758	4.3439	3.1830	3.8469	2.5650	3.7919	3.0794	2.5101
H10	2.1854	2.7210	3.7347	2.4754	2.6817	1.0953	3.5056	2.7834	1.7880		4.3439	3.7758	3.8469	3.1830	3.7919	2.5650	2.5101	3.0794
H11	2.1872	2.7579	2.5418	4.2945	5.4646	3.5081	1.0982	2.7858	3.7758	4.3439		2.5801	1.7764	3.1450	1.7774	3.7966	3.7733	3.1059
H12	2.1872	2.7579	2.5418	4.2945	5.4646	3.5081	2.7858	1.0982	4.3439	3.7758	2.5801		3.1450	1.7764	3.7966	1.7774	3.1059	3.7733
H13	2.2029	3.5000	3.7780	2.8712	4.1107	2.8473	1.0963	2.7988	3.1830	3.8469	1.7764	3.1450		2.6105	1.7730	3.8120	4.3678	3.7989
H14	2.2029	3.5000	3.7780	2.8712	4.1107	2.8473	2.7988	1.0963	3.8469	3.1830	3.1450	1.7764	2.6105		3.8120	1.7730	3.7989	4.3678
H15	2.1983	2.7823	3.1282	3.6331	4.5141	2.7860	1.0986	3.5055	2.5650	3.7919	1.7774	3.7966	1.7730	3.8120		4.3623	3.7980	2.5812
H16	2.1983	2.7823	3.1282	3.6331	4.5141	2.7860	3.5055	1.0986	3.7919	2.5650	3.7966	1.7774	3.8120	1.7730	4.3623		2.5812	3.7980
H17	2.2064	1.0987	1.7753	4.5533	5.0917	2.7408	3.4994	2.7795	3.0794	2.5101	3.7733	3.1059	4.3678	3.7989	3.7980	2.5812		1.7795
H18	2.2064	1.0987	1.7753	4.5533	5.0917	2.7408	2.7795	3.4994	2.5101	3.0794	3.1059	3.7733	3.7989	4.3678	2.5812	3.7980	1.7795

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	110.219	C1	C2	H17	111.330
C1	C2	H18	111.330	C1	C6	S4	112.454
C1	C6	H9	110.165	C1	C6	H10	110.165
C1	C7	H11	110.213	C1	C7	H13	111.574
C1	C7	H15	111.057	C1	C8	H12	110.213
C1	C8	H14	111.574	C1	C8	H16	111.057
C2	C1	C6	106.689	C2	C1	C7	109.049
C2	C1	C8	109.049	H3	C2	H17	107.835
H3	C2	H18	107.835	S4	C6	H9	107.264
S4	C6	H10	107.264	H5	S4	C6	96.038
C6	C1	C7	110.936	C6	C1	C8	110.936
C7	C1	C8	110.089	H9	C6	H10	109.420
H11	C7	H13	108.092	H11	C7	H15	108.011
H12	C8	H14	108.092	H12	C8	H16	108.011
H13	C7	H15	107.761	H14	C8	H16	107.761
H17	C2	H18	108.152

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.336
2	C	-0.662
3	H	0.201
4	S	-0.068
5	H	0.077
6	C	-0.657
7	C	-0.645
8	C	-0.645
9	H	0.238
10	H	0.238
11	H	0.191
12	H	0.191
13	H	0.218
14	H	0.218
15	H	0.191
16	H	0.191
17	H	0.195
18	H	0.195

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

	x	y	z	Total
	-1.604	1.115	0.000	1.953
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.749	4.273	0.000
y	4.273	-47.676	0.000
z	0.000	0.000	-47.938

Traceless
	x	y	z
x	2.058	4.273	0.000
y	4.273	-0.833	0.000
z	0.000	0.000	-1.225

Polar
3z²-r²	-2.451
x²-y²	1.927
xy	4.273
xz	0.000
yz	0.000

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

	x	y	z
x	9.758	-0.341	0.000
y	-0.341	12.242	0.000
z	0.000	0.000	8.171

<r²> (average value of r²) Å²

<r²>	198.357
(<r²>)^1/2	14.084

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

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ

States and conformations

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