CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-45.559418
Energy at 298.15K	-45.572907
Nuclear repulsion energy	144.815516

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3007	72.89
2	A'	3070	2991	118.51
3	A'	3060	2982	0.28
4	A'	3018	2941	33.65
5	A'	2986	2910	20.18
6	A'	2972	2896	37.27
7	A'	2479	2416	37.74
8	A'	1538	1498	16.12
9	A'	1526	1487	11.75
10	A'	1509	1470	0.11
11	A'	1490	1452	3.86
12	A'	1446	1409	9.98
13	A'	1419	1383	12.91
14	A'	1308	1274	22.40
15	A'	1281	1248	13.37
16	A'	1223	1192	20.11
17	A'	1052	1025	0.31
18	A'	952	928	1.34
19	A'	925	901	2.88
20	A'	839	818	6.03
21	A'	732	713	8.47
22	A'	663	646	1.80
23	A'	446	434	2.50
24	A'	386	376	0.15
25	A'	306	298	0.77
26	A'	248	242	0.03
27	A'	190	185	2.26
28	A"	3093	3014	43.90
29	A"	3080	3001	4.11
30	A"	3062	2984	51.15
31	A"	3057	2980	1.79
32	A"	2979	2903	52.47
33	A"	1527	1488	7.68
34	A"	1511	1472	0.00
35	A"	1502	1464	0.16
36	A"	1423	1387	15.13
37	A"	1304	1271	2.60
38	A"	1142	1113	2.62
39	A"	1050	1024	1.26
40	A"	973	948	0.00
41	A"	945	921	0.03
42	A"	881	859	2.54
43	A"	409	399	0.04
44	A"	327	319	0.14
45	A"	255	248	0.05
46	A"	204	199	0.04
47	A"	129	126	6.82

Unscaled Zero Point Vibrational Energy (zpe) 34500.0 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 33620.3 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/CEP-121G

A	B	C
0.14063	0.05406	0.05369

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.487	0.000
C2	-1.005	1.685	0.000
H3	-0.459	2.638	0.000
S4	0.215	-2.418	0.000
H5	-0.860	-3.301	0.000
C6	-0.860	-0.814	0.000
C7	0.889	0.568	1.277
C8	0.889	0.568	-1.277
H9	-1.492	-0.851	0.895
H10	-1.492	-0.851	-0.895
H11	1.437	1.520	1.298
H12	1.437	1.520	-1.298
H13	1.621	-0.248	1.310
H14	1.621	-0.248	-1.310
H15	0.276	0.508	2.188
H16	0.276	0.508	-2.188
H17	-1.650	1.665	-0.890
H18	-1.650	1.665	0.890

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5634	2.1993	2.9127	3.8849	1.5598	1.5579	1.5579	2.1948	2.1948	2.1951	2.1951	2.2096	2.2096	2.2057	2.2057	2.2140	2.2140
C2	1.5634		1.0989	4.2797	4.9881	2.5027	2.5423	2.5423	2.7322	2.7322	2.7706	2.7706	3.5135	3.5135	2.7954	2.7954	1.0994	1.0994
H3	2.1993	1.0989		5.1003	5.9530	3.4752	2.7802	2.7802	3.7469	3.7469	2.5549	2.5549	3.7903	3.7903	3.1407	3.1407	1.7770	1.7770
S4	2.9127	4.2797	5.1003		1.3915	1.9307	3.3168	3.3168	2.4840	2.4840	4.3231	4.3231	2.8988	2.8988	3.6542	3.6542	4.5757	4.5757
H5	3.8849	4.9881	5.9530	1.3915		2.4875	4.4345	4.4345	2.6846	2.6846	5.4967	5.4967	4.1470	4.1470	4.5381	4.5381	5.1071	5.1071
C6	1.5598	2.5027	3.4752	1.9307	2.4875		2.5692	2.5692	1.0961	1.0961	3.5232	3.5232	2.8623	2.8623	2.7980	2.7980	2.7498	2.7498
C7	1.5579	2.5423	2.7802	3.3168	4.4345	2.5692		2.5539	2.7979	3.5213	1.0989	2.7999	1.0967	2.8096	1.0994	3.5193	3.5134	2.7921
C8	1.5579	2.5423	2.7802	3.3168	4.4345	2.5692	2.5539		3.5213	2.7979	2.7999	1.0989	2.8096	1.0967	3.5193	1.0994	2.7921	3.5134
H9	2.1948	2.7322	3.7469	2.4840	2.6846	1.0961	2.7979	3.5213		1.7898	3.7902	4.3603	3.1980	3.8621	2.5783	3.8053	3.0888	2.5206
H10	2.1948	2.7322	3.7469	2.4840	2.6846	1.0961	3.5213	2.7979	1.7898		4.3603	3.7902	3.8621	3.1980	3.8053	2.5783	2.5206	3.0888
H11	2.1951	2.7706	2.5549	4.3231	5.4967	3.5232	1.0989	2.7999	3.7902	4.3603		2.5966	1.7776	3.1564	1.7786	3.8114	3.7866	3.1168
H12	2.1951	2.7706	2.5549	4.3231	5.4967	3.5232	2.7999	1.0989	4.3603	3.7902	2.5966		3.1564	1.7776	3.8114	1.7786	3.1168	3.7866
H13	2.2096	3.5135	3.7903	2.8988	4.1470	2.8623	1.0967	2.8096	3.1980	3.8621	1.7776	3.1564		2.6200	1.7747	3.8230	4.3813	3.8118
H14	2.2096	3.5135	3.7903	2.8988	4.1470	2.8623	2.8096	1.0967	3.8621	3.1980	3.1564	1.7776	2.6200		3.8230	1.7747	3.8118	4.3813
H15	2.2057	2.7954	3.1407	3.6542	4.5381	2.7980	1.0994	3.5193	2.5783	3.8053	1.7786	3.8114	1.7747	3.8230		4.3763	3.8112	2.5946
H16	2.2057	2.7954	3.1407	3.6542	4.5381	2.7980	3.5193	1.0994	3.8053	2.5783	3.8114	1.7786	3.8230	1.7747	4.3763		2.5946	3.8112
H17	2.2140	1.0994	1.7770	4.5757	5.1071	2.7498	3.5134	2.7921	3.0888	2.5206	3.7866	3.1168	4.3813	3.8118	3.8112	2.5946		1.7808
H18	2.2140	1.0994	1.7770	4.5757	5.1071	2.7498	2.7921	3.5134	2.5206	3.0888	3.1168	3.7866	3.8118	4.3813	2.5946	3.8112	1.7808

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	110.171	C1	C2	H17	111.305
C1	C2	H18	111.305	C1	C6	S4	112.689
C1	C6	H9	110.236	C1	C6	H10	110.236
C1	C7	H11	110.226	C1	C7	H13	111.508
C1	C7	H15	111.026	C1	C8	H12	110.226
C1	C8	H14	111.508	C1	C8	H16	111.026
C2	C1	C6	106.514	C2	C1	C7	109.073
C2	C1	C8	109.073	H3	C2	H17	107.875
H3	C2	H18	107.875	S4	C6	H9	107.051
S4	C6	H10	107.051	H5	S4	C6	95.598
C6	C1	C7	110.989	C6	C1	C8	110.989
C7	C1	C8	110.105	H9	C6	H10	109.453
H11	C7	H13	108.120	H11	C7	H15	108.005
H12	C8	H14	108.120	H12	C8	H16	108.005
H13	C7	H15	107.827	H14	C8	H16	107.827
H17	C2	H18	108.176

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.342
2	C	-0.514
3	H	0.152
4	S	0.051
5	H	0.038
6	C	-0.612
7	C	-0.496
8	C	-0.496
9	H	0.180
10	H	0.180
11	H	0.141
12	H	0.141
13	H	0.162
14	H	0.162
15	H	0.141
16	H	0.141
17	H	0.144
18	H	0.144

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

	x	y	z	Total
	-1.580	1.061	0.000	1.903
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.560	4.189	0.000
y	4.189	-48.300	0.000
z	0.000	0.000	-48.963

Traceless
	x	y	z
x	2.072	4.189	0.000
y	4.189	-0.539	0.000
z	0.000	0.000	-1.533

Polar
3z²-r²	-3.067
x²-y²	1.741
xy	4.189
xz	0.000
yz	0.000

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

	x	y	z
x	10.916	-0.279	0.000
y	-0.279	13.712	0.000
z	0.000	0.000	10.078

<r²> (average value of r²) Å²

<r²>	179.253
(<r²>)^1/2	13.389

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

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

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