CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-596.066163
Energy at 298.15K	-596.078867
Nuclear repulsion energy	316.610967

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	2996	47.18
2	A'	3088	2985	73.31
3	A'	3082	2979	0.40
4	A'	3047	2946	25.34
5	A'	3030	2928	12.28
6	A'	3019	2918	23.55
7	A'	2675	2585	4.77
8	A'	1520	1469	12.75
9	A'	1511	1460	9.32
10	A'	1491	1441	0.25
11	A'	1482	1432	3.46
12	A'	1436	1389	7.63
13	A'	1406	1359	8.15
14	A'	1306	1262	11.72
15	A'	1270	1228	10.78
16	A'	1218	1178	13.28
17	A'	1054	1019	0.14
18	A'	959	927	0.39
19	A'	928	897	0.75
20	A'	868	839	5.18
21	A'	759	734	4.24
22	A'	688	665	0.27
23	A'	455	440	1.35
24	A'	392	379	0.14
25	A'	316	305	0.29
26	A'	260	251	0.02
27	A'	198	191	1.39
28	A"	3096	2993	30.30
29	A"	3094	2991	4.44
30	A"	3083	2980	21.82
31	A"	3080	2977	5.23
32	A"	3024	2923	33.39
33	A"	1509	1459	5.30
34	A"	1489	1439	0.02
35	A"	1484	1434	0.23
36	A"	1410	1363	10.09
37	A"	1301	1257	1.22
38	A"	1148	1110	2.20
39	A"	1050	1015	1.19
40	A"	969	937	0.01
41	A"	941	910	0.01
42	A"	881	852	1.48
43	A"	415	402	0.00
44	A"	335	324	0.12
45	A"	268	259	0.01
46	A"	217	210	0.07
47	A"	139	134	4.01
48	A"	15	15	11.85

Unscaled Zero Point Vibrational Energy (zpe) 34752.2 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 33591.4 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/cc-pVTZ

A	B	C
0.14450	0.05641	0.05602

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.797	0.000
C2	-0.954	2.005	0.000
H3	-0.389	2.939	0.000
S4	0.090	-2.040	0.000
H5	-0.974	-2.862	0.000
C6	-0.883	-0.466	0.000
C7	0.879	0.853	1.258
C8	0.879	0.853	-1.258
H9	-1.519	-0.465	0.884
H10	-1.519	-0.465	-0.884
H11	1.451	1.782	1.281
H12	1.451	1.782	-1.281
H13	1.586	0.024	1.294
H14	1.586	0.024	-1.294
H15	0.272	0.810	2.165
H16	0.272	0.810	-2.165
H17	-1.596	2.004	-0.883
H18	-1.596	2.004	0.883

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5392	2.1763	2.8385	3.7863	1.5414	1.5362	1.5362	2.1639	2.1639	2.1718	2.1718	2.1885	2.1885	2.1819	2.1819	2.1871	2.1871
C2	1.5392		1.0913	4.1774	4.8667	2.4724	2.5048	2.5048	2.6837	2.6837	2.7347	2.7347	3.4721	3.4721	2.7602	2.7602	1.0917	1.0917
H3	2.1763	1.0913		5.0012	5.8296	3.4405	2.7467	2.7467	3.6937	3.6937	2.5233	2.5233	3.7514	3.7514	3.1071	3.1071	1.7637	1.7637
S4	2.8385	4.1774	5.0012		1.3443	1.8497	3.2513	3.2513	2.4184	2.4184	4.2541	4.2541	2.8586	2.8586	3.5835	3.5835	4.4692	4.4692
H5	3.7863	4.8667	5.8296	1.3443		2.3970	4.3373	4.3373	2.6118	2.6118	5.3928	5.3928	4.0687	4.0687	4.4408	4.4408	4.9840	4.9840
C6	1.5414	2.4724	3.4405	1.8497	2.3970		2.5352	2.5352	1.0893	1.0893	3.4846	3.4846	2.8303	2.8303	2.7658	2.7658	2.7187	2.7187
C7	1.5362	2.5048	2.7467	3.2513	4.3373	2.5352		2.5168	2.7617	3.4753	1.0913	2.7642	1.0899	2.7753	1.0918	3.4769	3.4698	2.7558
C8	1.5362	2.5048	2.7467	3.2513	4.3373	2.5352	2.5168		3.4753	2.7617	2.7642	1.0913	2.7753	1.0899	3.4769	1.0918	2.7558	3.4698
H9	2.1639	2.6837	3.6937	2.4184	2.6118	1.0893	2.7617	3.4753		1.7683	3.7453	4.3080	3.1700	3.8244	2.5445	3.7591	3.0374	2.4703
H10	2.1639	2.6837	3.6937	2.4184	2.6118	1.0893	3.4753	2.7617	1.7683		4.3080	3.7453	3.8244	3.1700	3.7591	2.5445	2.4703	3.0374
H11	2.1718	2.7347	2.5233	4.2541	5.3928	3.4846	1.0913	2.7642	3.7453	4.3080		2.5627	1.7631	3.1211	1.7648	3.7696	3.7445	3.0813
H12	2.1718	2.7347	2.5233	4.2541	5.3928	3.4846	2.7642	1.0913	4.3080	3.7453	2.5627		3.1211	1.7631	3.7696	1.7648	3.0813	3.7445
H13	2.1885	3.4721	3.7514	2.8586	4.0687	2.8303	1.0899	2.7753	3.1700	3.8244	1.7631	3.1211		2.5882	1.7617	3.7828	4.3347	3.7706
H14	2.1885	3.4721	3.7514	2.8586	4.0687	2.8303	2.7753	1.0899	3.8244	3.1700	3.1211	1.7631	2.5882		3.7828	1.7617	3.7706	4.3347
H15	2.1819	2.7602	3.1071	3.5835	4.4408	2.7658	1.0918	3.4769	2.5445	3.7591	1.7648	3.7696	1.7617	3.7828		4.3297	3.7691	2.5609
H16	2.1819	2.7602	3.1071	3.5835	4.4408	2.7658	3.4769	1.0918	3.7591	2.5445	3.7696	1.7648	3.7828	1.7617	4.3297		2.5609	3.7691
H17	2.1871	1.0917	1.7637	4.4692	4.9840	2.7187	3.4698	2.7558	3.0374	2.4703	3.7445	3.0813	4.3347	3.7706	3.7691	2.5609		1.7664
H18	2.1871	1.0917	1.7637	4.4692	4.9840	2.7187	2.7558	3.4698	2.4703	3.0374	3.0813	3.7445	3.7706	4.3347	2.5609	3.7691	1.7664

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	110.486	C1	C2	H17	111.325
C1	C2	H18	111.325	C1	C6	S4	113.345
C1	C6	H9	109.485	C1	C6	H10	109.485
C1	C7	H11	110.350	C1	C7	H13	111.769
C1	C7	H15	111.127	C1	C8	H12	110.350
C1	C8	H14	111.769	C1	C8	H16	111.127
C2	C1	C6	106.752	C2	C1	C7	109.072
C2	C1	C8	109.072	H3	C2	H17	107.781
H3	C2	H18	107.781	S4	C6	H9	107.939
S4	C6	H10	107.939	H5	S4	C6	95.970
C6	C1	C7	110.926	C6	C1	C8	110.926
C7	C1	C8	110.008	H9	C6	H10	108.527
H11	C7	H13	107.858	H11	C7	H15	107.881
H12	C8	H14	107.858	H12	C8	H16	107.881
H13	C7	H15	107.700	H14	C8	H16	107.700
H17	C2	H18	107.992

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	ESP
1	C	0.082	0.827
2	C	-0.301	-0.475
3	H	0.093	0.107
4	S	-0.177	-0.335
5	H	0.082	0.210
6	C	-0.163	-0.530
7	C	-0.292	-0.535
8	C	-0.292	-0.535
9	H	0.108	0.170
10	H	0.108	0.170
11	H	0.090	0.104
12	H	0.090	0.104
13	H	0.106	0.155
14	H	0.106	0.155
15	H	0.089	0.111
16	H	0.089	0.111
17	H	0.091	0.093
18	H	0.091	0.093

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

	x	y	z	Total
	-1.185	1.015	0.000	1.560
CHELPG
AIM
ESP	-1.218	1.018	0.000	1.588

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.845	2.865	0.000
y	2.865	-48.586	0.000
z	0.000	0.000	-49.449

Traceless
	x	y	z
x	2.173	2.865	0.000
y	2.865	-0.439	0.000
z	0.000	0.000	-1.733

Polar
3z²-r²	-3.467
x²-y²	1.741
xy	2.865
xz	0.000
yz	0.000

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

	x	y	z
x	11.220	-0.150	0.000
y	-0.150	13.826	0.000
z	0.000	0.000	10.610

<r²> (average value of r²) Å²

<r²>	245.520
(<r²>)^1/2	15.669

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

using model chemistry: B3LYP/cc-pVTZ

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/cc-pVTZ

States and conformations

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