CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-595.802700
Energy at 298.15K	-595.815200
Nuclear repulsion energy	312.825359

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3046	3022	50.27
2	A'	3034	3011	77.33
3	A'	3027	3004	0.19
4	A'	2983	2960	26.44
5	A'	2970	2947	14.95
6	A'	2959	2937	23.79
7	A'	2589	2569	20.87
8	A'	1495	1484	8.11
9	A'	1486	1475	5.71
10	A'	1466	1454	0.06
11	A'	1454	1443	3.23
12	A'	1409	1398	4.39
13	A'	1378	1368	2.80
14	A'	1274	1264	24.57
15	A'	1233	1223	12.70
16	A'	1184	1174	16.50
17	A'	1027	1019	0.19
18	A'	930	923	0.85
19	A'	898	891	1.16
20	A'	838	832	5.47
21	A'	723	718	5.71
22	A'	662	657	0.87
23	A'	442	439	1.92
24	A'	382	379	0.13
25	A'	306	304	0.53
26	A'	258	256	0.02
27	A'	192	191	1.82
28	A"	3042	3018	14.68
29	A"	3036	3013	37.97
30	A"	3028	3004	12.09
31	A"	3025	3002	5.96
32	A"	2964	2941	33.48
33	A"	1485	1473	3.38
34	A"	1464	1453	0.00
35	A"	1459	1448	0.25
36	A"	1381	1370	4.28
37	A"	1264	1255	1.98
38	A"	1119	1110	2.85
39	A"	1024	1016	1.05
40	A"	945	938	0.00
41	A"	914	907	0.01
42	A"	856	849	1.75
43	A"	406	403	0.00
44	A"	327	325	0.09
45	A"	264	262	0.02
46	A"	214	212	0.05
47	A"	139	138	5.57
48	A"	26	26	14.47

Unscaled Zero Point Vibrational Energy (zpe) 34013.0 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 33751.1 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 BLYP/6-31G**

A	B	C
0.14136	0.05496	0.05457

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.809	0.000
C2	-0.967	2.028	0.000
H3	-0.398	2.972	0.000
S4	0.094	-2.070	0.000
H5	-0.991	-2.890	0.000
C6	-0.892	-0.468	0.000
C7	0.888	0.866	1.272
C8	0.888	0.866	-1.272
H9	-1.535	-0.470	0.894
H10	-1.535	-0.470	-0.894
H11	1.466	1.804	1.297
H12	1.466	1.804	-1.297
H13	1.603	0.029	1.308
H14	1.603	0.029	-1.308
H15	0.276	0.822	2.188
H16	0.276	0.822	-2.188
H17	-1.616	2.028	-0.892
H18	-1.616	2.028	0.892

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5563	2.1994	2.8803	3.8290	1.5574	1.5523	1.5523	2.1886	2.1886	2.1955	2.1955	2.2107	2.2107	2.2052	2.2052	2.2121	2.2121
C2	1.5563		1.1023	4.2331	4.9178	2.4966	2.5320	2.5320	2.7126	2.7126	2.7661	2.7661	3.5087	3.5087	2.7904	2.7904	1.1027	1.1027
H3	2.1994	1.1023		5.0658	5.8915	3.4747	2.7763	2.7763	3.7330	3.7330	2.5532	2.5532	3.7912	3.7912	3.1404	3.1404	1.7803	1.7803
S4	2.8803	4.2331	5.0658		1.3599	1.8816	3.2964	3.2964	2.4524	2.4524	4.3095	4.3095	2.8972	2.8972	3.6310	3.6310	4.5290	4.5290
H5	3.8290	4.9178	5.8915	1.3599		2.4242	4.3877	4.3877	2.6367	2.6367	5.4543	5.4543	4.1181	4.1181	4.4912	4.4912	5.0369	5.0369
C6	1.5574	2.4966	3.4747	1.8816	2.4242		2.5622	2.5622	1.1009	1.1009	3.5217	3.5217	2.8606	2.8606	2.7955	2.7955	2.7471	2.7471
C7	1.5523	2.5320	2.7763	3.2964	4.3877	2.5622		2.5438	2.7926	3.5135	1.1023	2.7950	1.1007	2.8048	1.1026	3.5138	3.5075	2.7868
C8	1.5523	2.5320	2.7763	3.2964	4.3877	2.5622	2.5438		3.5135	2.7926	2.7950	1.1023	2.8048	1.1007	3.5138	1.1026	2.7868	3.5075
H9	2.1886	2.7126	3.7330	2.4524	2.6367	1.1009	2.7926	3.5135		1.7871	3.7867	4.3558	3.2043	3.8657	2.5738	3.8006	3.0710	2.4988
H10	2.1886	2.7126	3.7330	2.4524	2.6367	1.1009	3.5135	2.7926	1.7871		4.3558	3.7867	3.8657	3.2043	3.8006	2.5738	2.4988	3.0710
H11	2.1955	2.7661	2.5532	4.3095	5.4543	3.5217	1.1023	2.7950	3.7867	4.3558		2.5933	1.7802	3.1550	1.7817	3.8108	3.7864	3.1164
H12	2.1955	2.7661	2.5532	4.3095	5.4543	3.5217	2.7950	1.1023	4.3558	3.7867	2.5933		3.1550	1.7802	3.8108	1.7817	3.1164	3.7864
H13	2.2107	3.5087	3.7912	2.8972	4.1181	2.8606	1.1007	2.8048	3.2043	3.8657	1.7802	3.1550		2.6163	1.7785	3.8225	4.3811	3.8117
H14	2.2107	3.5087	3.7912	2.8972	4.1181	2.8606	2.8048	1.1007	3.8657	3.2043	3.1550	1.7802	2.6163		3.8225	1.7785	3.8117	4.3811
H15	2.2052	2.7904	3.1404	3.6310	4.4912	2.7955	1.1026	3.5138	2.5738	3.8006	1.7817	3.8108	1.7785	3.8225		4.3757	3.8101	2.5911
H16	2.2052	2.7904	3.1404	3.6310	4.4912	2.7955	3.5138	1.1026	3.8006	2.5738	3.8108	1.7817	3.8225	1.7785	4.3757		2.5911	3.8101
H17	2.2121	1.1027	1.7803	4.5290	5.0369	2.7471	3.5075	2.7868	3.0710	2.4988	3.7864	3.1164	4.3811	3.8117	3.8101	2.5911		1.7832
H18	2.2121	1.1027	1.7803	4.5290	5.0369	2.7471	2.7868	3.5075	2.4988	3.0710	3.1164	3.7864	3.8117	4.3811	2.5911	3.8101	1.7832

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	110.478	C1	C2	H17	111.454
C1	C2	H18	111.454	C1	C6	S4	113.428
C1	C6	H9	109.644	C1	C6	H10	109.644
C1	C7	H11	110.453	C1	C7	H13	111.749
C1	C7	H15	111.200	C1	C8	H12	110.453
C1	C8	H14	111.749	C1	C8	H16	111.200
C2	C1	C6	106.608	C2	C1	C7	109.080
C2	C1	C8	109.080	H3	C2	H17	107.684
H3	C2	H18	107.684	S4	C6	H9	107.735
S4	C6	H10	107.735	H5	S4	C6	95.464
C6	C1	C7	110.968	C6	C1	C8	110.968
C7	C1	C8	110.045	H9	C6	H10	108.521
H11	C7	H13	107.819	H11	C7	H15	107.813
H12	C8	H14	107.819	H12	C8	H16	107.813
H13	C7	H15	107.643	H14	C8	H16	107.643
H17	C2	H18	107.919

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.068
2	C	-0.272
3	H	0.091
4	S	-0.070
5	H	0.050
6	C	-0.277
7	C	-0.271
8	C	-0.271
9	H	0.113
10	H	0.113
11	H	0.085
12	H	0.085
13	H	0.107
14	H	0.107
15	H	0.085
16	H	0.085
17	H	0.086
18	H	0.086

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

	x	y	z	Total
	-1.300	1.068	0.000	1.683
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.105	3.126	0.000
y	3.126	-47.819	0.000
z	0.000	0.000	-48.893

Traceless
	x	y	z
x	2.251	3.126	0.000
y	3.126	-0.320	0.000
z	0.000	0.000	-1.931

Polar
3z²-r²	-3.862
x²-y²	1.714
xy	3.126
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>	250.526
(<r²>)^1/2	15.828

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

using model chemistry: BLYP/6-31G**

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/6-31G**

States and conformations

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