CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-595.805094
Energy at 298.15K	-595.818452
Nuclear repulsion energy	312.516033

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3029	3034	48.85
2	A'	3018	3023	73.14
3	A'	3012	3016	0.06
4	A'	2965	2970	25.39
5	A'	2954	2959	16.73
6	A'	2944	2948	24.06
7	A'	2569	2573	11.80
8	A'	1451	1453	8.33
9	A'	1441	1444	6.99
10	A'	1419	1421	0.28
11	A'	1411	1413	1.82
12	A'	1376	1378	4.35
13	A'	1346	1348	3.08
14	A'	1244	1246	16.09
15	A'	1217	1219	11.28
16	A'	1166	1168	17.51
17	A'	1011	1013	0.05
18	A'	923	924	0.77
19	A'	897	898	0.73
20	A'	836	837	4.79
21	A'	725	726	5.14
22	A'	663	664	0.83
23	A'	440	441	1.76
24	A'	382	382	0.12
25	A'	305	305	0.37
26	A'	256	257	0.06
27	A'	191	191	1.48
28	A"	3025	3030	10.73
29	A"	3018	3023	54.56
30	A"	3012	3017	1.66
31	A"	3010	3014	2.87
32	A"	2948	2953	34.63
33	A"	1438	1440	3.42
34	A"	1417	1419	0.00
35	A"	1410	1413	0.26
36	A"	1349	1351	3.89
37	A"	1247	1249	1.87
38	A"	1099	1101	2.70
39	A"	1005	1007	1.01
40	A"	928	930	0.00
41	A"	908	909	0.03
42	A"	847	848	1.35
43	A"	406	407	0.00
44	A"	326	326	0.06
45	A"	265	265	0.03
46	A"	206	206	0.02
47	A"	132	132	3.39

Unscaled Zero Point Vibrational Energy (zpe) 33592.1 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 33645.9 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 BLYP/cc-pVDZ

A	B	C
0.14127	0.05497	0.05458

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.809	0.000
C2	-0.962	2.031	0.000
H3	-0.386	2.980	0.000
S4	0.093	-2.069	0.000
H5	-1.003	-2.890	0.000
C6	-0.895	-0.466	0.000
C7	0.888	0.862	1.271
C8	0.888	0.862	-1.271
H9	-1.543	-0.468	0.899
H10	-1.543	-0.468	-0.899
H11	1.481	1.800	1.293
H12	1.481	1.800	-1.293
H13	1.597	0.011	1.313
H14	1.597	0.011	-1.313
H15	0.272	0.830	2.194
H16	0.272	0.830	-2.194
H17	-1.615	2.033	-0.897
H18	-1.615	2.033	0.897

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5551	2.2048	2.8795	3.8327	1.5575	1.5516	1.5516	2.1950	2.1950	2.2013	2.2013	2.2156	2.2156	2.2104	2.2104	2.2161	2.2161
C2	1.5551		1.1095	4.2335	4.9214	2.4979	2.5307	2.5307	2.7185	2.7185	2.7736	2.7736	3.5140	3.5140	2.7886	2.7886	1.1098	1.1098
H3	2.2048	1.1095		5.0714	5.9021	3.4830	2.7793	2.7793	3.7458	3.7458	2.5597	2.5597	3.8036	3.8036	3.1412	3.1412	1.7918	1.7918
S4	2.8795	4.2335	5.0714		1.3692	1.8828	3.2923	3.2923	2.4589	2.4589	4.3085	4.3085	2.8830	2.8830	3.6396	3.6396	4.5331	4.5331
H5	3.8327	4.9214	5.9021	1.3692		2.4266	4.3898	4.3898	2.6395	2.6395	5.4619	5.4619	4.1107	4.1107	4.5026	4.5026	5.0416	5.0416
C6	1.5575	2.4979	3.4830	1.8828	2.4266		2.5608	2.5608	1.1082	1.1082	3.5281	3.5281	2.8561	2.8561	2.8019	2.8019	2.7512	2.7512
C7	1.5516	2.5307	2.7793	3.2923	4.3898	2.5608		2.5423	2.7955	3.5194	1.1095	2.7934	1.1080	2.8110	1.1098	3.5192	3.5126	2.7887
C8	1.5516	2.5307	2.7793	3.2923	4.3898	2.5608	2.5423		3.5194	2.7955	2.7934	1.1095	2.8110	1.1080	3.5192	1.1098	2.7887	3.5126
H9	2.1950	2.7185	3.7458	2.4589	2.6395	1.1082	2.7955	3.5194		1.7981	3.7998	4.3688	3.2023	3.8698	2.5789	3.8131	3.0800	2.5020
H10	2.1950	2.7185	3.7458	2.4589	2.6395	1.1082	3.5194	2.7955	1.7981		4.3688	3.7998	3.8698	3.2023	3.8131	2.5789	2.5020	3.0800
H11	2.2013	2.7736	2.5597	4.3085	5.4619	3.5281	1.1095	2.7934	3.7998	4.3688		2.5850	1.7920	3.1619	1.7931	3.8152	3.7995	3.1302
H12	2.2013	2.7736	2.5597	4.3085	5.4619	3.5281	2.7934	1.1095	4.3688	3.7998	2.5850		3.1619	1.7920	3.8152	1.7931	3.1302	3.7995
H13	2.2156	3.5140	3.8036	2.8830	4.1107	2.8561	1.1080	2.8110	3.2023	3.8698	1.7920	3.1619		2.6251	1.7893	3.8364	4.3915	3.8178
H14	2.2156	3.5140	3.8036	2.8830	4.1107	2.8561	2.8110	1.1080	3.8698	3.2023	3.1619	1.7920	2.6251		3.8364	1.7893	3.8178	4.3915
H15	2.2104	2.7886	3.1412	3.6396	4.5026	2.8019	1.1098	3.5192	2.5789	3.8131	1.7931	3.8152	1.7893	3.8364		4.3871	3.8158	2.5862
H16	2.2104	2.7886	3.1412	3.6396	4.5026	2.8019	3.5192	1.1098	3.8131	2.5789	3.8152	1.7931	3.8364	1.7893	4.3871		2.5862	3.8158
H17	2.2161	1.1098	1.7918	4.5331	5.0416	2.7512	3.5126	2.7887	3.0800	2.5020	3.7995	3.1302	4.3915	3.8178	3.8158	2.5862		1.7943
H18	2.2161	1.1098	1.7918	4.5331	5.0416	2.7512	2.7887	3.5126	2.5020	3.0800	3.1302	3.7995	3.8178	4.3915	2.5862	3.8158	1.7943

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	110.560	C1	C2	H17	111.434
C1	C2	H18	111.434	C1	C6	S4	113.312
C1	C6	H9	109.707	C1	C6	H10	109.707
C1	C7	H11	110.528	C1	C7	H13	111.742
C1	C7	H15	111.221	C1	C8	H12	110.528
C1	C8	H14	111.742	C1	C8	H16	111.221
C2	C1	C6	106.745	C2	C1	C7	109.096
C2	C1	C8	109.096	H3	C2	H17	107.681
H3	C2	H18	107.681	S4	C6	H9	107.767
S4	C6	H10	107.767	H5	S4	C6	95.217
C6	C1	C7	110.900	C6	C1	C8	110.900
C7	C1	C8	110.020	H9	C6	H10	108.447
H11	C7	H13	107.826	H11	C7	H15	107.789
H12	C8	H14	107.826	H12	C8	H16	107.789
H13	C7	H15	107.565	H14	C8	H16	107.565
H17	C2	H18	107.882

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.244
2	C	0.083
3	H	-0.001
4	S	-0.099
5	H	0.057
6	C	-0.007
7	C	0.088
8	C	0.088
9	H	0.022
10	H	0.022
11	H	-0.004
12	H	-0.004
13	H	0.009
14	H	0.009
15	H	-0.005
16	H	-0.005
17	H	-0.005
18	H	-0.005

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

	x	y	z	Total
	-1.134	0.873	0.000	1.431
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.649	2.788	0.000
y	2.788	-47.965	0.000
z	0.000	0.000	-49.232

Traceless
	x	y	z
x	1.949	2.788	0.000
y	2.788	-0.025	0.000
z	0.000	0.000	-1.925

Polar
3z²-r²	-3.849
x²-y²	1.316
xy	2.788
xz	0.000
yz	0.000

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

	x	y	z
x	10.702	-0.001	0.000
y	-0.001	13.311	0.000
z	0.000	0.000	9.820

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

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/cc-pVDZ

States and conformations

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