CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311G**

	hartrees
Energy at 0K	-595.916420
Energy at 298.15K
HF Energy	-595.916420
Nuclear repulsion energy	315.909870

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 B97D3/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3059	3016	59.82
2	A'	3048	3005	91.12
3	A'	3041	2997	0.07
4	A'	2996	2953	32.09
5	A'	2980	2937	16.98
6	A'	2968	2926	31.13
7	A'	2636	2599	8.98
8	A'	1491	1470	11.77
9	A'	1483	1461	9.35
10	A'	1460	1439	0.01
11	A'	1446	1426	3.98
12	A'	1403	1383	7.65
13	A'	1368	1348	7.20
14	A'	1290	1272	21.50
15	A'	1245	1227	10.74
16	A'	1196	1179	14.60
17	A'	1030	1015	0.20
18	A'	940	927	0.91
19	A'	913	900	0.84
20	A'	854	842	5.88
21	A'	742	731	5.62
22	A'	678	669	0.54
23	A'	445	439	2.22
24	A'	387	381	0.22
25	A'	308	304	0.41
26	A'	243	240	0.02
27	A'	198	195	1.36
28	A"	3055	3011	28.51
29	A"	3051	3008	26.77
30	A"	3042	2999	19.51
31	A"	3039	2996	7.06
32	A"	2973	2931	41.77
33	A"	1480	1459	6.19
34	A"	1458	1438	0.02
35	A"	1454	1433	0.10
36	A"	1375	1355	9.28
37	A"	1278	1260	0.57
38	A"	1132	1116	4.83
39	A"	1029	1014	2.01
40	A"	943	929	0.01
41	A"	923	909	0.01
42	A"	863	851	3.15
43	A"	409	403	0.01
44	A"	327	323	0.18
45	A"	264	260	0.01
46	A"	206	203	0.21
47	A"	119	117	4.33
48	A"	61i	60i	19.70

Unscaled Zero Point Vibrational Energy (zpe) 34102.7 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 33615.0 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 B97D3/6-311G**

A	B	C
0.14365	0.05635	0.05598

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

Geometric Data calculated at B97D3/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.673	0.430	0.000
C2	1.186	1.885	0.000
H3	2.284	1.901	0.000
S4	-1.668	-1.173	0.000
H5	-2.938	-0.712	0.000
C6	-0.870	0.503	0.000
C7	1.186	-0.288	1.263
C8	1.186	-0.288	-1.263
H9	-1.210	1.042	0.892
H10	-1.210	1.042	-0.892
H11	2.283	-0.272	1.289
H12	2.283	-0.272	-1.289
H13	0.861	-1.334	1.292
H14	0.861	-1.334	-1.292
H15	0.816	0.204	2.171
H16	0.816	0.204	-2.171
H17	0.840	2.429	-0.889
H18	0.840	2.429	0.889

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5435	2.1818	2.8375	3.7864	1.5446	1.5406	1.5406	2.1709	2.1709	2.1789	2.1789	2.1945	2.1945	2.1876	2.1876	2.1940	2.1940
C2	1.5435		1.0974	4.1840	4.8735	2.4779	2.5136	2.5136	2.6920	2.6920	2.7421	2.7421	3.4843	3.4843	2.7711	2.7711	1.0979	1.0979
H3	2.1818	1.0974		5.0072	5.8385	3.4499	2.7553	2.7553	3.7062	3.7062	2.5269	2.5269	3.7630	3.7630	3.1225	3.1225	1.7754	1.7754
S4	2.8375	4.1840	5.0072		1.3504	1.8567	3.2446	3.2446	2.4317	2.4317	4.2531	4.2531	2.8451	2.8451	3.5753	3.5753	4.4786	4.4786
H5	3.7864	4.8735	5.8385	1.3504		2.3978	4.3336	4.3336	2.6185	2.6185	5.3954	5.3954	4.0606	4.0606	4.4317	4.4317	4.9923	4.9923
C6	1.5446	2.4779	3.4499	1.8567	2.3978		2.5395	2.5395	1.0959	1.0959	3.4937	3.4937	2.8359	2.8359	2.7651	2.7651	2.7247	2.7247
C7	1.5406	2.5136	2.7553	3.2446	4.3336	2.5395		2.5252	2.7653	3.4857	1.0974	2.7773	1.0958	2.7793	1.0977	3.4887	3.4828	2.7640
C8	1.5406	2.5136	2.7553	3.2446	4.3336	2.5395	2.5252		3.4857	2.7653	2.7773	1.0974	2.7793	1.0958	3.4887	1.0977	2.7640	3.4828
H9	2.1709	2.6920	3.7062	2.4317	2.6185	1.0959	2.7653	3.4857		1.7834	3.7529	4.3222	3.1774	3.8344	2.5380	3.7664	3.0489	2.4747
H10	2.1709	2.6920	3.7062	2.4317	2.6185	1.0959	3.4857	2.7653	1.7834		4.3222	3.7529	3.8344	3.1774	3.7664	2.5380	2.4747	3.0489
H11	2.1789	2.7421	2.5269	4.2531	5.3954	3.4937	1.0974	2.7773	3.7529	4.3222		2.5777	1.7747	3.1319	1.7773	3.7884	3.7577	3.0881
H12	2.1789	2.7421	2.5269	4.2531	5.3954	3.4937	2.7773	1.0974	4.3222	3.7529	2.5777		3.1319	1.7747	3.7884	1.7773	3.0881	3.7577
H13	2.1945	3.4843	3.7630	2.8451	4.0606	2.8359	1.0958	2.7793	3.1774	3.8344	1.7747	3.1319		2.5833	1.7725	3.7895	4.3492	3.7844
H14	2.1945	3.4843	3.7630	2.8451	4.0606	2.8359	2.7793	1.0958	3.8344	3.1774	3.1319	1.7747	2.5833		3.7895	1.7725	3.7844	4.3492
H15	2.1876	2.7711	3.1225	3.5753	4.4317	2.7651	1.0977	3.4887	2.5380	3.7664	1.7773	3.7884	1.7725	3.7895		4.3425	3.7836	2.5677
H16	2.1876	2.7711	3.1225	3.5753	4.4317	2.7651	3.4887	1.0977	3.7664	2.5380	3.7884	1.7773	3.7895	1.7725	4.3425		2.5677	3.7836
H17	2.1940	1.0979	1.7754	4.4786	4.9923	2.7247	3.4828	2.7640	3.0489	2.4747	3.7577	3.0881	4.3492	3.7844	3.7836	2.5677		1.7782
H18	2.1940	1.0979	1.7754	4.4786	4.9923	2.7247	2.7640	3.4828	2.4747	3.0489	3.0881	3.7577	3.7844	4.3492	2.5677	3.7836	1.7782

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	110.435	C1	C2	H17	111.269
C1	C2	H18	111.269	C1	C6	S4	113.436
C1	C6	H9	109.230	C1	C6	H10	109.230
C1	C7	H11	110.333	C1	C7	H13	111.772
C1	C7	H15	111.006	C1	C8	H12	110.333
C1	C8	H14	111.772	C1	C8	H16	111.006
C2	C1	C6	106.728	C2	C1	C7	108.988
C2	C1	C8	108.988	H3	C2	H17	107.834
H3	C2	H18	107.834	S4	C6	H9	108.204
S4	C6	H10	108.204	H5	S4	C6	96.075
C6	C1	C7	110.990	C6	C1	C8	110.990
C7	C1	C8	110.062	H9	C6	H10	108.419
H11	C7	H13	107.888	H11	C7	H15	107.981
H12	C8	H14	107.888	H12	C8	H16	107.981
H13	C7	H15	107.713	H14	C8	H16	107.713
H17	C2	H18	108.058

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.262
2	C	-0.248
3	H	0.111
4	S	-0.073
5	H	0.078
6	C	-0.323
7	C	-0.237
8	C	-0.237
9	H	0.152
10	H	0.152
11	H	0.105
12	H	0.105
13	H	0.126
14	H	0.126
15	H	0.105
16	H	0.105
17	H	0.106
18	H	0.106

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

	x	y	z	Total
	0.220	1.660	0.000	1.674
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.086	-2.126	0.000
y	-2.126	-50.022	0.000
z	0.000	0.000	-49.640

Traceless
	x	y	z
x	4.745	-2.126	0.000
y	-2.126	-2.659	0.000
z	0.000	0.000	-2.086

Polar
3z²-r²	-4.172
x²-y²	4.936
xy	-2.126
xz	0.000
yz	0.000

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

	x	y	z
x	12.728	1.296	0.000
y	1.296	11.878	0.000
z	0.000	0.000	10.150

<r²> (average value of r²) Å²

<r²>	245.938
(<r²>)^1/2	15.682

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

using model chemistry: B97D3/6-311G**

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: B97D3/6-311G**

States and conformations

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