CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-592.927837
Energy at 298.15K	-592.941517
Nuclear repulsion energy	313.800352

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3020	35.83
2	A'	3115	3005	60.49
3	A'	3108	2999	0.49
4	A'	3089	2981	15.80
5	A'	3052	2945	9.11
6	A'	3041	2934	19.22
7	A'	2469	2383	41.70
8	A'	1582	1527	14.11
9	A'	1572	1517	14.44
10	A'	1551	1497	0.05
11	A'	1527	1473	4.88
12	A'	1479	1427	9.48
13	A'	1451	1400	13.36
14	A'	1323	1277	21.63
15	A'	1296	1250	14.79
16	A'	1240	1196	15.73
17	A'	1082	1044	0.36
18	A'	969	935	0.62
19	A'	934	901	3.80
20	A'	853	823	10.95
21	A'	734	709	8.21
22	A'	673	649	1.99
23	A'	454	438	2.14
24	A'	392	378	0.06
25	A'	317	306	1.06
26	A'	268	258	0.07
27	A'	200	193	2.45
28	A"	3152	3041	16.75
29	A"	3124	3015	2.79
30	A"	3110	3000	33.54
31	A"	3106	2997	0.94
32	A"	3046	2939	26.85
33	A"	1571	1516	7.92
34	A"	1552	1497	0.32
35	A"	1546	1492	0.13
36	A"	1455	1404	15.36
37	A"	1328	1282	3.11
38	A"	1173	1132	2.92
39	A"	1077	1039	0.90
40	A"	1007	971	0.00
41	A"	958	924	0.10
42	A"	884	853	2.41
43	A"	416	401	0.10
44	A"	345	333	0.17
45	A"	283	274	0.03
46	A"	235	226	0.02
47	A"	138	133	4.52

Unscaled Zero Point Vibrational Energy (zpe) 35199.9 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 33964.4 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 B3LYP/3-21G

A	B	C
0.14335	0.05530	0.05500

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.810	0.000
C2	-0.920	2.059	0.000
H3	-0.310	2.969	0.000
S4	0.087	-2.064	0.000
H5	-1.010	-2.894	0.000
C6	-0.924	-0.425	0.000
C7	0.883	0.831	1.268
C8	0.883	0.831	-1.268
H9	-1.549	-0.431	0.896
H10	-1.549	-0.431	-0.896
H11	1.507	1.732	1.273
H12	1.507	1.732	-1.273
H13	1.535	-0.048	1.304
H14	1.535	-0.048	-1.304
H15	0.260	0.834	2.170
H16	0.260	0.834	-2.170
H17	-1.559	2.070	-0.891
H18	-1.559	2.070	0.891

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5509	2.1813	2.8757	3.8393	1.5423	1.5454	1.5454	2.1777	2.1777	2.1775	2.1775	2.1892	2.1892	2.1854	2.1854	2.1934	2.1934
C2	1.5509		1.0961	4.2441	4.9534	2.4834	2.5236	2.5236	2.7197	2.7197	2.7603	2.7603	3.4879	3.4879	2.7569	2.7569	1.0963	1.0963
H3	2.1813	1.0961		5.0491	5.9048	3.4491	2.7580	2.7580	3.7282	3.7282	2.5407	2.5407	3.7693	3.7693	3.0973	3.0973	1.7784	1.7784
S4	2.8757	4.2441	5.0491		1.3753	1.9262	3.2589	3.2589	2.4790	2.4790	4.2481	4.2481	2.8041	2.8041	3.6244	3.6244	4.5380	4.5380
H5	3.8393	4.9534	5.9048	1.3753		2.4707	4.3661	4.3661	2.6756	2.6756	5.4177	5.4177	4.0346	4.0346	4.4962	4.4962	5.0729	5.0729
C6	1.5423	2.4834	3.4491	1.9262	2.4707		2.5396	2.5396	1.0923	1.0923	3.4902	3.4902	2.8089	2.8089	2.7737	2.7737	2.7239	2.7239
C7	1.5454	2.5236	2.7580	3.2589	4.3661	2.5396		2.5357	2.7650	3.4913	1.0960	2.7674	1.0943	2.7944	1.0965	3.4937	3.4874	2.7648
C8	1.5454	2.5236	2.7580	3.2589	4.3661	2.5396	2.5357		3.4913	2.7650	2.7674	1.0960	2.7944	1.0943	3.4937	1.0965	2.7648	3.4874
H9	2.1777	2.7197	3.7282	2.4790	2.6756	1.0923	2.7650	3.4913		1.7920	3.7627	4.3268	3.1344	3.8074	2.5483	3.7776	3.0737	2.5009
H10	2.1777	2.7197	3.7282	2.4790	2.6756	1.0923	3.4913	2.7650	1.7920		4.3268	3.7627	3.8074	3.1344	3.7776	2.5483	2.5009	3.0737
H11	2.1775	2.7603	2.5407	4.2481	5.4177	3.4902	1.0960	2.7674	3.7627	4.3268		2.5465	1.7799	3.1316	1.7791	3.7704	3.7681	3.1084
H12	2.1775	2.7603	2.5407	4.2481	5.4177	3.4902	2.7674	1.0960	4.3268	3.7627	2.5465		3.1316	1.7799	3.7704	1.7791	3.1084	3.7681
H13	2.1892	3.4879	3.7693	2.8041	4.0346	2.8089	1.0943	2.7944	3.1344	3.8074	1.7799	3.1316		2.6071	1.7760	3.8037	4.3445	3.7723
H14	2.1892	3.4879	3.7693	2.8041	4.0346	2.8089	2.7944	1.0943	3.8074	3.1344	3.1316	1.7799	2.6071		3.8037	1.7760	3.7723	4.3445
H15	2.1854	2.7569	3.0973	3.6244	4.4962	2.7737	1.0965	3.4937	2.5483	3.7776	1.7791	3.7704	1.7760	3.8037		4.3396	3.7688	2.5441
H16	2.1854	2.7569	3.0973	3.6244	4.4962	2.7737	3.4937	1.0965	3.7776	2.5483	3.7704	1.7791	3.8037	1.7760	4.3396		2.5441	3.7688
H17	2.1934	1.0963	1.7784	4.5380	5.0729	2.7239	3.4874	2.7648	3.0737	2.5009	3.7681	3.1084	4.3445	3.7723	3.7688	2.5441		1.7816
H18	2.1934	1.0963	1.7784	4.5380	5.0729	2.7239	2.7648	3.4874	2.5009	3.0737	3.1084	3.7681	3.7723	4.3445	2.5441	3.7688	1.7816

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	109.792	C1	C2	H17	110.730
C1	C2	H18	110.730	C1	C6	S4	111.531
C1	C6	H9	110.325	C1	C6	H10	110.325
C1	C7	H11	109.883	C1	C7	H13	110.903
C1	C7	H15	110.478	C1	C8	H12	109.883
C1	C8	H14	110.903	C1	C8	H16	110.478
C2	C1	C6	106.803	C2	C1	C7	109.183
C2	C1	C8	109.183	H3	C2	H17	108.417
H3	C2	H18	108.417	S4	C6	H9	107.171
S4	C6	H10	107.171	H5	S4	C6	95.445
C6	C1	C7	110.669	C6	C1	C8	110.669
C7	C1	C8	110.251	H9	C6	H10	110.226
H11	C7	H13	108.710	H11	C7	H15	108.482
H12	C8	H14	108.710	H12	C8	H16	108.482
H13	C7	H15	108.322	H14	C8	H16	108.322
H17	C2	H18	108.687

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.168	0.655
2	C	-0.495	-0.552
3	H	0.191	0.143
4	S	-0.012	-0.373
5	H	0.069	0.237
6	C	-0.539	-0.569
7	C	-0.507	-0.517
8	C	-0.507	-0.517
9	H	0.222	0.213
10	H	0.222	0.213
11	H	0.184	0.122
12	H	0.184	0.122
13	H	0.212	0.160
14	H	0.212	0.160
15	H	0.182	0.123
16	H	0.182	0.123
17	H	0.184	0.129
18	H	0.184	0.129

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

	x	y	z	Total
	-1.567	1.193	0.000	1.969
CHELPG
AIM
ESP	-1.611	1.180	0.000	1.997

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.326	3.596	0.000
y	3.596	-48.175	0.000
z	0.000	0.000	-48.969

Traceless
	x	y	z
x	2.246	3.596	0.000
y	3.596	-0.527	0.000
z	0.000	0.000	-1.719

Polar
3z²-r²	-3.438
x²-y²	1.849
xy	3.596
xz	0.000
yz	0.000

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

	x	y	z
x	9.147	0.011	0.000
y	0.011	11.823	0.000
z	0.000	0.000	8.152

<r²> (average value of r²) Å²

<r²>	248.686
(<r²>)^1/2	15.770

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

using model chemistry: B3LYP/3-21G

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/3-21G

States and conformations

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