CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-593.945110
Energy at 298.15K	-593.958381
HF Energy	-593.945110
Nuclear repulsion energy	317.871991

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	2934	66.97
2	A'	3222	2920	106.52
3	A'	3211	2910	3.32
4	A'	3196	2897	28.82
5	A'	3165	2869	14.17
6	A'	3153	2858	27.76
7	A'	2859	2592	5.23
8	A'	1636	1482	11.52
9	A'	1629	1476	7.70
10	A'	1609	1458	2.00
11	A'	1602	1452	3.40
12	A'	1559	1413	6.92
13	A'	1528	1385	5.62
14	A'	1437	1303	14.35
15	A'	1383	1254	12.63
16	A'	1325	1201	15.12
17	A'	1144	1037	0.27
18	A'	1040	942	0.16
19	A'	1000	907	0.32
20	A'	953	864	5.08
21	A'	823	746	4.18
22	A'	732	663	0.27
23	A'	488	442	1.68
24	A'	419	380	0.20
25	A'	339	307	0.38
26	A'	282	256	0.01
27	A'	216	195	1.47
28	A"	3244	2940	34.24
29	A"	3230	2928	3.81
30	A"	3213	2912	45.10
31	A"	3209	2908	0.63
32	A"	3157	2861	41.79
33	A"	1626	1474	4.60
34	A"	1605	1455	0.10
35	A"	1601	1451	0.16
36	A"	1533	1390	8.18
37	A"	1412	1280	1.08
38	A"	1247	1130	1.97
39	A"	1139	1032	1.28
40	A"	1042	945	0.01
41	A"	1012	917	0.00
42	A"	946	857	1.35
43	A"	440	399	0.00
44	A"	353	320	0.17
45	A"	294	266	0.00
46	A"	235	213	0.41
47	A"	160	145	9.38
48	A"	64	58	10.43

Unscaled Zero Point Vibrational Energy (zpe) 36973.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 33512.6 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 HF/Def2TZVPP

A	B	C
0.14533	0.05674	0.05634

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.688	0.403	0.000
C2	1.212	1.848	0.000
H3	2.295	1.865	0.000
S4	-1.727	-1.121	0.000
H5	-2.969	-0.662	0.000
C6	-0.856	0.490	0.000
C7	1.212	-0.306	1.257
C8	1.212	-0.306	-1.257
H9	-1.184	1.034	0.873
H10	-1.184	1.034	-0.873
H11	2.295	-0.280	1.280
H12	2.295	-0.280	-1.280
H13	0.908	-1.342	1.297
H14	0.908	-1.342	-1.297
H15	0.852	0.178	2.158
H16	0.852	0.178	-2.158
H17	0.875	2.390	-0.876
H18	0.875	2.390	0.876

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5362	2.1721	2.8559	3.8094	1.5464	1.5351	1.5351	2.1602	2.1602	2.1651	2.1651	2.1861	2.1861	2.1759	2.1759	2.1787	2.1787
C2	1.5362		1.0836	4.1771	4.8762	2.4738	2.4933	2.4933	2.6769	2.6769	2.7094	2.7094	3.4570	3.4570	2.7524	2.7524	1.0838	1.0838
H3	2.1721	1.0836		5.0091	5.8393	3.4380	2.7321	2.7321	3.6823	3.6823	2.4981	2.4981	3.7271	3.7271	3.0964	3.0964	1.7495	1.7495
S4	2.8559	4.1771	5.0091		1.3249	1.8310	3.2983	3.2983	2.3877	2.3877	4.3032	4.3032	2.9453	2.9453	3.6043	3.6043	4.4564	4.4564
H5	3.8094	4.8762	5.8393	1.3249		2.4066	4.3803	4.3803	2.6121	2.6121	5.4309	5.4309	4.1450	4.1450	4.4677	4.4677	4.9853	4.9853
C6	1.5464	2.4738	3.4380	1.8310	2.4066		2.5469	2.5469	1.0801	1.0801	3.4868	3.4868	2.8549	2.8549	2.7694	2.7694	2.7152	2.7152
C7	1.5351	2.4933	2.7321	3.2983	4.3803	2.5469		2.5138	2.7718	3.4745	1.0836	2.7587	1.0808	2.7733	1.0841	3.4677	3.4535	2.7427
C8	1.5351	2.4933	2.7321	3.2983	4.3803	2.5469	2.5138		3.4745	2.7718	2.7587	1.0836	2.7733	1.0808	3.4677	1.0841	2.7427	3.4535
H9	2.1602	2.6769	3.6823	2.3877	2.6121	1.0801	2.7718	3.4745		1.7461	3.7414	4.2975	3.1945	3.8388	2.5553	3.7505	3.0227	2.4652
H10	2.1602	2.6769	3.6823	2.3877	2.6121	1.0801	3.4745	2.7718	1.7461		4.2975	3.7414	3.8388	3.1945	3.7505	2.5553	2.4652	3.0227
H11	2.1651	2.7094	2.4981	4.3032	5.4309	3.4868	1.0836	2.7587	3.7414	4.2975		2.5603	1.7465	3.1135	1.7502	3.7568	3.7141	3.0510
H12	2.1651	2.7094	2.4981	4.3032	5.4309	3.4868	2.7587	1.0836	4.2975	3.7414	2.5603		3.1135	1.7465	3.7568	1.7502	3.0510	3.7141
H13	2.1861	3.4570	3.7271	2.9453	4.1450	2.8549	1.0808	2.7733	3.1945	3.8388	1.7465	3.1135		2.5950	1.7474	3.7754	4.3187	3.7555
H14	2.1861	3.4570	3.7271	2.9453	4.1450	2.8549	2.7733	1.0808	3.8388	3.1945	3.1135	1.7465	2.5950		3.7754	1.7474	3.7555	4.3187
H15	2.1759	2.7524	3.0964	3.6043	4.4677	2.7694	1.0841	3.4677	2.5553	3.7505	1.7502	3.7568	1.7474	3.7754		4.3160	3.7548	2.5566
H16	2.1759	2.7524	3.0964	3.6043	4.4677	2.7694	3.4677	1.0841	3.7505	2.5553	3.7568	1.7502	3.7754	1.7474	4.3160		2.5566	3.7548
H17	2.1787	1.0838	1.7495	4.4564	4.9853	2.7152	3.4535	2.7427	3.0227	2.4652	3.7141	3.0510	4.3187	3.7555	3.7548	2.5566		1.7522
H18	2.1787	1.0838	1.7495	4.4564	4.9853	2.7152	2.7427	3.4535	2.4652	3.0227	3.0510	3.7141	3.7555	4.3187	2.5566	3.7548	1.7522

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	110.826	C1	C2	H17	111.346
C1	C2	H18	111.346	C1	C6	S4	115.206
C1	C6	H9	109.375	C1	C6	H10	109.375
C1	C7	H11	110.345	C1	C7	H13	112.206
C1	C7	H15	111.189	C1	C8	H12	110.345
C1	C8	H14	112.206	C1	C8	H16	111.189
C2	C1	C6	106.733	C2	C1	C7	108.543
C2	C1	C8	108.543	H3	C2	H17	107.643
H3	C2	H18	107.643	S4	C6	H9	107.385
S4	C6	H10	107.385	H5	S4	C6	98.100
C6	C1	C7	111.481	C6	C1	C8	111.481
C7	C1	C8	109.924	H9	C6	H10	107.862
H11	C7	H13	107.586	H11	C7	H15	107.688
H12	C8	H14	107.586	H12	C8	H16	107.688
H13	C7	H15	107.637	H14	C8	H16	107.637
H17	C2	H18	107.865

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.267
2	C	-0.250
3	H	0.063
4	S	-0.163
5	H	0.060
6	C	-0.147
7	C	-0.249
8	C	-0.249
9	H	0.077
10	H	0.077
11	H	0.061
12	H	0.061
13	H	0.076
14	H	0.076
15	H	0.058
16	H	0.058
17	H	0.062
18	H	0.062

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

	x	y	z	Total
	0.235	1.667	0.000	1.683
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.344	-2.239	0.000
y	-2.239	-50.117	0.000
z	0.000	0.000	-49.452

Traceless
	x	y	z
x	4.441	-2.239	0.000
y	-2.239	-2.719	0.000
z	0.000	0.000	-1.722

Polar
3z²-r²	-3.444
x²-y²	4.773
xy	-2.239
xz	0.000
yz	0.000

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

	x	y	z
x	12.167	1.143	0.000
y	1.143	11.466	0.000
z	0.000	0.000	10.149

<r²> (average value of r²) Å²

<r²>	244.251
(<r²>)^1/2	15.629

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

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