CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-595.978018
Energy at 298.15K	-595.990726
Nuclear repulsion energy	316.133692

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3004	45.27
2	A'	3102	2993	65.75
3	A'	3095	2987	0.39
4	A'	3049	2943	23.31
5	A'	3035	2929	10.97
6	A'	3025	2919	21.25
7	A'	2679	2585	5.73
8	A'	1517	1464	9.30
9	A'	1508	1456	6.67
10	A'	1486	1434	0.12
11	A'	1476	1425	3.22
12	A'	1434	1384	5.75
13	A'	1403	1354	4.46
14	A'	1305	1259	16.03
15	A'	1271	1227	12.20
16	A'	1219	1176	16.39
17	A'	1054	1017	0.15
18	A'	961	927	0.47
19	A'	931	899	0.62
20	A'	873	842	5.30
21	A'	764	738	4.34
22	A'	691	666	0.30
23	A'	452	437	1.45
24	A'	390	376	0.15
25	A'	315	304	0.37
26	A'	260	251	0.02
27	A'	199	192	1.49
28	A"	3109	3000	11.93
29	A"	3103	2995	30.88
30	A"	3095	2987	9.04
31	A"	3093	2984	6.00
32	A"	3029	2923	28.84
33	A"	1507	1454	3.67
34	A"	1484	1432	0.00
35	A"	1479	1428	0.29
36	A"	1406	1357	6.82
37	A"	1300	1254	1.52
38	A"	1145	1105	2.28
39	A"	1049	1012	0.93
40	A"	965	931	0.00
41	A"	941	909	0.05
42	A"	881	850	1.37
43	A"	412	398	0.00
44	A"	333	321	0.10
45	A"	266	257	0.00
46	A"	214	206	0.15
47	A"	146	140	6.34
48	A"	36	35	12.37

Unscaled Zero Point Vibrational Energy (zpe) 34798.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33580.9 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/6-31G(2df,p)

A	B	C
0.14383	0.05634	0.05594

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.797	0.000
C2	-0.958	2.006	0.000
H3	-0.392	2.944	0.000
S4	0.091	-2.039	0.000
H5	-0.971	-2.865	0.000
C6	-0.884	-0.470	0.000
C7	0.881	0.853	1.261
C8	0.881	0.853	-1.261
H9	-1.523	-0.469	0.887
H10	-1.523	-0.469	-0.887
H11	1.452	1.787	1.286
H12	1.452	1.787	-1.286
H13	1.594	0.024	1.295
H14	1.594	0.024	-1.295
H15	0.273	0.807	2.171
H16	0.273	0.807	-2.171
H17	-1.602	2.005	-0.886
H18	-1.602	2.005	0.886

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5423	2.1821	2.8377	3.7886	1.5449	1.5392	1.5392	2.1703	2.1703	2.1777	2.1777	2.1944	2.1944	2.1879	2.1879	2.1932	2.1932
C2	1.5423		1.0951	4.1789	4.8711	2.4771	2.5099	2.5099	2.6893	2.6893	2.7400	2.7400	3.4807	3.4807	2.7683	2.7683	1.0955	1.0955
H3	2.1821	1.0951		5.0062	5.8375	3.4489	2.7534	2.7534	3.7031	3.7031	2.5280	2.5280	3.7609	3.7609	3.1177	3.1177	1.7693	1.7693
S4	2.8377	4.1789	5.0062		1.3453	1.8475	3.2525	3.2525	2.4205	2.4205	4.2599	4.2599	2.8623	2.8623	3.5840	3.5840	4.4728	4.4728
H5	3.7886	4.8711	5.8375	1.3453		2.3967	4.3408	4.3408	2.6140	2.6140	5.4006	5.4006	4.0746	4.0746	4.4431	4.4431	4.9899	4.9899
C6	1.5449	2.4771	3.4489	1.8475	2.3967		2.5407	2.5407	1.0934	1.0934	3.4935	3.4935	2.8392	2.8392	2.7713	2.7713	2.7249	2.7249
C7	1.5392	2.5099	2.7534	3.2525	4.3408	2.5407		2.5219	2.7691	3.4845	1.0951	2.7724	1.0937	2.7803	1.0955	3.4856	3.4787	2.7627
C8	1.5392	2.5099	2.7534	3.2525	4.3408	2.5407	2.5219		3.4845	2.7691	2.7724	1.0951	2.7803	1.0937	3.4856	1.0955	2.7627	3.4787
H9	2.1703	2.6893	3.7031	2.4205	2.6140	1.0934	2.7691	3.4845		1.7740	3.7552	4.3202	3.1821	3.8369	2.5497	3.7687	3.0446	2.4751
H10	2.1703	2.6893	3.7031	2.4205	2.6140	1.0934	3.4845	2.7691	1.7740		4.3202	3.7552	3.8369	3.1821	3.7687	2.5497	2.4751	3.0446
H11	2.1777	2.7400	2.5280	4.2599	5.4006	3.4935	1.0951	2.7724	3.7552	4.3202		2.5722	1.7688	3.1293	1.7705	3.7818	3.7538	3.0877
H12	2.1777	2.7400	2.5280	4.2599	5.4006	3.4935	2.7724	1.0951	4.3202	3.7552	2.5722		3.1293	1.7688	3.7818	1.7705	3.0877	3.7538
H13	2.1944	3.4807	3.7609	2.8623	4.0746	2.8392	1.0937	2.7803	3.1821	3.8369	1.7688	3.1293		2.5908	1.7676	3.7911	4.3467	3.7820
H14	2.1944	3.4807	3.7609	2.8623	4.0746	2.8392	2.7803	1.0937	3.8369	3.1821	3.1293	1.7688	2.5908		3.7911	1.7676	3.7820	4.3467
H15	2.1879	2.7683	3.1177	3.5840	4.4431	2.7713	1.0955	3.4856	2.5497	3.7687	1.7705	3.7818	1.7676	3.7911		4.3416	3.7806	2.5691
H16	2.1879	2.7683	3.1177	3.5840	4.4431	2.7713	3.4856	1.0955	3.7687	2.5497	3.7818	1.7705	3.7911	1.7676	4.3416		2.5691	3.7806
H17	2.1932	1.0955	1.7693	4.4728	4.9899	2.7249	3.4787	2.7627	3.0446	2.4751	3.7538	3.0877	4.3467	3.7820	3.7806	2.5691		1.7719
H18	2.1932	1.0955	1.7693	4.4728	4.9899	2.7249	2.7627	3.4787	2.4751	3.0446	3.0877	3.7538	3.7820	4.3467	2.5691	3.7806	1.7719

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	110.514	C1	C2	H17	111.372
C1	C2	H18	111.372	C1	C6	S4	113.241
C1	C6	H9	109.504	C1	C6	H10	109.504
C1	C7	H11	110.377	C1	C7	H13	111.792
C1	C7	H15	111.162	C1	C8	H12	110.377
C1	C8	H14	111.792	C1	C8	H16	111.162
C2	C1	C6	106.714	C2	C1	C7	109.079
C2	C1	C8	109.079	H3	C2	H17	107.744
H3	C2	H18	107.744	S4	C6	H9	108.022
S4	C6	H10	108.022	H5	S4	C6	96.013
C6	C1	C7	110.934	C6	C1	C8	110.934
C7	C1	C8	110.013	H9	C6	H10	108.428
H11	C7	H13	107.819	H11	C7	H15	107.843
H12	C8	H14	107.819	H12	C8	H16	107.843
H13	C7	H15	107.686	H14	C8	H16	107.686
H17	C2	H18	107.936

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.247
2	C	-0.401
3	H	0.115
4	S	-0.291
5	H	0.151
6	C	-0.195
7	C	-0.398
8	C	-0.398
9	H	0.122
10	H	0.122
11	H	0.109
12	H	0.109
13	H	0.133
14	H	0.133
15	H	0.110
16	H	0.110
17	H	0.111
18	H	0.111

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

	x	y	z	Total
	-1.256	1.082	0.000	1.658
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.871	3.048	0.000
y	3.048	-47.772	0.000
z	0.000	0.000	-48.674

Traceless
	x	y	z
x	2.352	3.048	0.000
y	3.048	-0.500	0.000
z	0.000	0.000	-1.853

Polar
3z²-r²	-3.706
x²-y²	1.901
xy	3.048
xz	0.000
yz	0.000

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

	x	y	z
x	10.055	-0.102	0.000
y	-0.102	12.603	0.000
z	0.000	0.000	9.733

<r²> (average value of r²) Å²

<r²>	245.480
(<r²>)^1/2	15.668

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

using model chemistry: B3LYP/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: B3LYP/6-31G(2df,p)

States and conformations

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