CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-592.756455
Energy at 298.15K	-592.769012
Nuclear repulsion energy	310.877515

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3050	3033	40.34
2	A'	3035	3019	66.57
3	A'	3028	3011	0.19
4	A'	3009	2992	17.13
5	A'	2976	2960	10.51
6	A'	2965	2948	21.25
7	A'	2384	2371	47.49
8	A'	1547	1538	11.70
9	A'	1536	1528	12.29
10	A'	1517	1508	0.13
11	A'	1490	1482	3.78
12	A'	1440	1432	7.00
13	A'	1412	1404	9.38
14	A'	1276	1269	26.23
15	A'	1251	1244	12.89
16	A'	1196	1190	15.57
17	A'	1049	1043	0.37
18	A'	934	928	0.79
19	A'	895	890	3.87
20	A'	819	815	9.75
21	A'	700	697	8.34
22	A'	644	640	2.81
23	A'	438	435	2.40
24	A'	380	378	0.05
25	A'	304	303	1.14
26	A'	258	257	0.08
27	A'	190	189	2.50
28	A"	3070	3054	21.02
29	A"	3045	3028	2.72
30	A"	3030	3014	36.33
31	A"	3026	3009	0.79
32	A"	2970	2954	29.53
33	A"	1535	1526	6.51
34	A"	1517	1509	0.33
35	A"	1511	1502	0.10
36	A"	1416	1408	10.95
37	A"	1283	1276	3.27
38	A"	1136	1129	2.97
39	A"	1044	1038	1.05
40	A"	979	974	0.00
41	A"	925	919	0.01
42	A"	854	849	2.34
43	A"	404	402	0.10
44	A"	335	333	0.16
45	A"	273	272	0.04
46	A"	225	223	0.01
47	A"	140	139	6.36
48	A"	25	25	19.47

Unscaled Zero Point Vibrational Energy (zpe) 34231.8 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 34043.5 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/3-21G

A	B	C
0.14097	0.05415	0.05386

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.820	0.000
C2	-0.928	2.080	0.000
H3	-0.313	2.995	0.000
S4	0.090	-2.089	0.000
H5	-1.029	-2.912	0.000
C6	-0.933	-0.423	0.000
C7	0.890	0.840	1.279
C8	0.890	0.840	-1.279
H9	-1.560	-0.435	0.903
H10	-1.560	-0.435	-0.903
H11	1.522	1.744	1.282
H12	1.522	1.744	-1.282
H13	1.542	-0.047	1.316
H14	1.542	-0.047	-1.316
H15	0.262	0.848	2.186
H16	0.262	0.848	-2.186
H17	-1.571	2.091	-0.897
H18	-1.571	2.091	0.897

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5651	2.1979	2.9102	3.8710	1.5544	1.5584	1.5584	2.1963	2.1963	2.1944	2.1944	2.2045	2.2045	2.2020	2.2020	2.2112	2.2112
C2	1.5651		1.1033	4.2913	4.9928	2.5031	2.5456	2.5456	2.7453	2.7453	2.7858	2.7858	3.5152	3.5152	2.7775	2.7775	1.1035	1.1035
H3	2.1979	1.1033		5.1003	5.9506	3.4745	2.7800	2.7800	3.7599	3.7599	2.5642	2.5642	3.7985	3.7985	3.1179	3.1179	1.7904	1.7904
S4	2.9102	4.2913	5.1003		1.3885	1.9547	3.2948	3.2948	2.5050	2.5050	4.2884	4.2884	2.8297	2.8297	3.6653	3.6653	4.5866	4.5866
H5	3.8710	4.9928	5.9506	1.3885		2.4906	4.4041	4.4041	2.6899	2.6899	5.4619	5.4619	4.0673	4.0673	4.5368	4.5368	5.1118	5.1118
C6	1.5544	2.5031	3.4745	1.9547	2.4906		2.5607	2.5607	1.0994	1.0994	3.5173	3.5173	2.8279	2.8279	2.7972	2.7972	2.7448	2.7448
C7	1.5584	2.5456	2.7800	3.2948	4.4041	2.5607		2.5575	2.7879	3.5201	1.1031	2.7884	1.1014	2.8183	1.1036	3.5214	3.5154	2.7876
C8	1.5584	2.5456	2.7800	3.2948	4.4041	2.5607	2.5575		3.5201	2.7879	2.7884	1.1031	2.8183	1.1014	3.5214	1.1036	2.7876	3.5154
H9	2.1963	2.7453	3.7599	2.5050	2.6899	1.0994	2.7879	3.5201		1.8058	3.7939	4.3617	3.1532	3.8333	2.5717	3.8091	3.1014	2.5258
H10	2.1963	2.7453	3.7599	2.5050	2.6899	1.0994	3.5201	2.7879	1.8058		4.3617	3.7939	3.8333	3.1532	3.8091	2.5717	2.5258	3.1014
H11	2.1944	2.7858	2.5642	4.2884	5.4619	3.5173	1.1031	2.7884	3.7939	4.3617		2.5642	1.7923	3.1559	1.7911	3.7973	3.7995	3.1364
H12	2.1944	2.7858	2.5642	4.2884	5.4619	3.5173	2.7884	1.1031	4.3617	3.7939	2.5642		3.1559	1.7923	3.7973	1.7911	3.1364	3.7995
H13	2.2045	3.5152	3.7985	2.8297	4.0673	2.8279	1.1014	2.8183	3.1532	3.8333	1.7923	3.1559		2.6314	1.7877	3.8342	4.3770	3.7998
H14	2.2045	3.5152	3.7985	2.8297	4.0673	2.8279	2.8183	1.1014	3.8333	3.1532	3.1559	1.7923	2.6314		3.8342	1.7877	3.7998	4.3770
H15	2.2020	2.7775	3.1179	3.6653	4.5368	2.7972	1.1036	3.5214	2.5717	3.8091	1.7911	3.7973	1.7877	3.8342		4.3722	3.7963	2.5631
H16	2.2020	2.7775	3.1179	3.6653	4.5368	2.7972	3.5214	1.1036	3.8091	2.5717	3.7973	1.7911	3.8342	1.7877	4.3722		2.5631	3.7963
H17	2.2112	1.1035	1.7904	4.5866	5.1118	2.7448	3.5154	2.7876	3.1014	2.5258	3.7995	3.1364	4.3770	3.7998	3.7963	2.5631		1.7936
H18	2.2112	1.1035	1.7904	4.5866	5.1118	2.7448	2.7876	3.5154	2.5258	3.1014	3.1364	3.7995	3.7998	4.3770	2.5631	3.7963	1.7936

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	109.702	C1	C2	H17	110.723
C1	C2	H18	110.723	C1	C6	S4	111.549
C1	C6	H9	110.532	C1	C6	H10	110.532
C1	C7	H11	109.895	C1	C7	H13	110.785
C1	C7	H15	110.457	C1	C8	H12	109.895
C1	C8	H14	110.785	C1	C8	H16	110.457
C2	C1	C6	106.720	C2	C1	C7	109.176
C2	C1	C8	109.176	H3	C2	H17	108.452
H3	C2	H18	108.452	S4	C6	H9	106.843
S4	C6	H10	106.843	H5	S4	C6	94.795
C6	C1	C7	110.698	C6	C1	C8	110.698
C7	C1	C8	110.285	H9	C6	H10	110.421
H11	C7	H13	108.787	H11	C7	H15	108.518
H12	C8	H14	108.787	H12	C8	H16	108.518
H13	C7	H15	108.339	H14	C8	H16	108.339
H17	C2	H18	108.726

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.125
2	C	-0.470
3	H	0.179
4	S	-0.025
5	H	0.064
6	C	-0.499
7	C	-0.482
8	C	-0.482
9	H	0.207
10	H	0.207
11	H	0.171
12	H	0.171
13	H	0.199
14	H	0.199
15	H	0.170
16	H	0.170
17	H	0.172
18	H	0.172

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

	x	y	z	Total
	-1.515	1.223	0.000	1.947
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.324	3.487	0.000
y	3.487	-48.304	0.000
z	0.000	0.000	-49.028

Traceless
	x	y	z
x	2.342	3.487	0.000
y	3.487	-0.628	0.000
z	0.000	0.000	-1.714

Polar
3z²-r²	-3.427
x²-y²	1.980
xy	3.487
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	253.062
(<r²>)^1/2	15.908

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

using model chemistry: BLYP/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: BLYP/3-21G

States and conformations

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