CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-595.941082
Energy at 298.15K	-595.953795
Nuclear repulsion energy	318.016494

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	2993	44.13
2	A'	3104	2985	64.19
3	A'	3099	2980	0.02
4	A'	3051	2934	24.79
5	A'	3035	2918	11.84
6	A'	3026	2910	24.06
7	A'	2698	2594	3.27
8	A'	1511	1453	13.11
9	A'	1501	1443	10.51
10	A'	1479	1422	0.20
11	A'	1470	1414	3.80
12	A'	1424	1370	9.11
13	A'	1394	1341	10.23
14	A'	1301	1251	8.15
15	A'	1273	1224	11.02
16	A'	1218	1171	14.25
17	A'	1049	1008	0.10
18	A'	960	923	0.83
19	A'	936	900	0.97
20	A'	875	841	5.89
21	A'	775	746	3.39
22	A'	698	672	0.11
23	A'	450	433	1.15
24	A'	387	372	0.16
25	A'	314	302	0.24
26	A'	258	248	0.02
27	A'	196	188	1.38
28	A"	3109	2989	9.89
29	A"	3104	2985	33.88
30	A"	3099	2980	4.85
31	A"	3096	2977	7.97
32	A"	3030	2914	31.51
33	A"	1500	1442	5.60
34	A"	1477	1421	0.01
35	A"	1472	1416	0.22
36	A"	1398	1344	12.91
37	A"	1301	1251	0.89
38	A"	1144	1100	2.29
39	A"	1044	1004	0.97
40	A"	959	922	0.02
41	A"	943	907	0.22
42	A"	881	847	1.63
43	A"	408	392	0.00
44	A"	331	319	0.12
45	A"	266	256	0.01
46	A"	216	208	0.08
47	A"	143	138	5.23
48	A"	30	29	11.88

Unscaled Zero Point Vibrational Energy (zpe) 34770.3 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 33435.1 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 B3PW91/cc-pVTZ

A	B	C
0.14543	0.05716	0.05677

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.792	0.000
C2	-0.947	1.998	0.000
H3	-0.378	2.930	0.000
S4	0.089	-2.022	0.000
H5	-0.970	-2.850	0.000
C6	-0.883	-0.465	0.000
C7	0.876	0.841	1.254
C8	0.876	0.841	-1.254
H9	-1.520	-0.460	0.885
H10	-1.520	-0.460	-0.885
H11	1.458	1.765	1.275
H12	1.458	1.765	-1.275
H13	1.576	0.004	1.290
H14	1.576	0.004	-1.290
H15	0.269	0.805	2.161
H16	0.269	0.805	-2.161
H17	-1.589	1.999	-0.884
H18	-1.589	1.999	0.884

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5331	2.1717	2.8149	3.7683	1.5359	1.5305	1.5305	2.1594	2.1594	2.1677	2.1677	2.1836	2.1836	2.1777	2.1777	2.1824	2.1824
C2	1.5331		1.0923	4.1506	4.8473	2.4637	2.4967	2.4967	2.6748	2.6748	2.7315	2.7315	3.4643	3.4643	2.7513	2.7513	1.0927	1.0927
H3	2.1717	1.0923		4.9740	5.8102	3.4328	2.7408	2.7408	3.6858	3.6858	2.5207	2.5207	3.7476	3.7476	3.0994	3.0994	1.7651	1.7651
S4	2.8149	4.1506	4.9740		1.3439	1.8349	3.2228	3.2228	2.4105	2.4105	4.2240	4.2240	2.8250	2.8250	3.5625	3.5625	4.4452	4.4452
H5	3.7683	4.8473	5.8102	1.3439		2.3860	4.3127	4.3127	2.6067	2.6067	5.3681	5.3681	4.0362	4.0362	4.4225	4.4225	4.9669	4.9669
C6	1.5359	2.4637	3.4328	1.8349	2.3860		2.5242	2.5242	1.0910	1.0910	3.4754	3.4754	2.8160	2.8160	2.7583	2.7583	2.7112	2.7112
C7	1.5305	2.4967	2.7408	3.2228	4.3127	2.5242		2.5075	2.7518	3.4659	1.0922	2.7549	1.0912	2.7676	1.0927	3.4687	3.4624	2.7487
C8	1.5305	2.4967	2.7408	3.2228	4.3127	2.5242	2.5075		3.4659	2.7518	2.7549	1.0922	2.7676	1.0912	3.4687	1.0927	2.7487	3.4624
H9	2.1594	2.6748	3.6858	2.4105	2.6067	1.0910	2.7518	3.4659		1.7706	3.7381	4.3000	3.1571	3.8125	2.5353	3.7524	3.0302	2.4600
H10	2.1594	2.6748	3.6858	2.4105	2.6067	1.0910	3.4659	2.7518	1.7706		4.3000	3.7381	3.8125	3.1571	3.7524	2.5353	2.4600	3.0302
H11	2.1677	2.7315	2.5207	4.2240	5.3681	3.4754	1.0922	2.7549	3.7381	4.3000		2.5510	1.7650	3.1139	1.7665	3.7611	3.7415	3.0804
H12	2.1677	2.7315	2.5207	4.2240	5.3681	3.4754	2.7549	1.0922	4.3000	3.7381	2.5510		3.1139	1.7650	3.7611	1.7665	3.0804	3.7415
H13	2.1836	3.4643	3.7476	2.8250	4.0362	2.8160	1.0912	2.7676	3.1571	3.8125	1.7650	3.1139		2.5797	1.7634	3.7762	4.3268	3.7630
H14	2.1836	3.4643	3.7476	2.8250	4.0362	2.8160	2.7676	1.0912	3.8125	3.1571	3.1139	1.7650	2.5797		3.7762	1.7634	3.7630	4.3268
H15	2.1777	2.7513	3.0994	3.5625	4.4225	2.7583	1.0927	3.4687	2.5353	3.7524	1.7665	3.7611	1.7634	3.7762		4.3221	3.7614	2.5508
H16	2.1777	2.7513	3.0994	3.5625	4.4225	2.7583	3.4687	1.0927	3.7524	2.5353	3.7611	1.7665	3.7762	1.7634	4.3221		2.5508	3.7614
H17	2.1824	1.0927	1.7651	4.4452	4.9669	2.7112	3.4624	2.7487	3.0302	2.4600	3.7415	3.0804	4.3268	3.7630	3.7614	2.5508		1.7680
H18	2.1824	1.0927	1.7651	4.4452	4.9669	2.7112	2.7487	3.4624	2.4600	3.0302	3.0804	3.7415	3.7630	4.3268	2.5508	3.7614	1.7680

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	110.503	C1	C2	H17	111.327
C1	C2	H18	111.327	C1	C6	S4	112.951
C1	C6	H9	109.407	C1	C6	H10	109.407
C1	C7	H11	110.372	C1	C7	H13	111.701
C1	C7	H15	111.140	C1	C8	H12	110.372
C1	C8	H14	111.701	C1	C8	H16	111.140
C2	C1	C6	106.788	C2	C1	C7	109.171
C2	C1	C8	109.171	H3	C2	H17	107.769
H3	C2	H18	107.769	S4	C6	H9	108.248
S4	C6	H10	108.248	H5	S4	C6	96.057
C6	C1	C7	110.811	C6	C1	C8	110.811
C7	C1	C8	110.011	H9	C6	H10	108.478
H11	C7	H13	107.874	H11	C7	H15	107.902
H12	C8	H14	107.874	H12	C8	H16	107.902
H13	C7	H15	107.697	H14	C8	H16	107.697
H17	C2	H18	107.994

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.012
2	C	-0.279
3	H	0.094
4	S	-0.187
5	H	0.091
6	C	-0.154
7	C	-0.271
8	C	-0.271
9	H	0.112
10	H	0.112
11	H	0.091
12	H	0.091
13	H	0.109
14	H	0.109
15	H	0.091
16	H	0.091
17	H	0.092
18	H	0.092

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

	x	y	z	Total
	-1.207	1.020	0.000	1.580
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.217	2.915	0.000
y	2.915	-47.894	0.000
z	0.000	0.000	-48.840

Traceless
	x	y	z
x	2.150	2.915	0.000
y	2.915	-0.366	0.000
z	0.000	0.000	-1.784

Polar
3z²-r²	-3.569
x²-y²	1.677
xy	2.915
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>	242.721
(<r²>)^1/2	15.580

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

using model chemistry: B3PW91/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: B3PW91/cc-pVTZ

States and conformations

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