CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-596.049905
Energy at 298.15K	-596.062610
HF Energy	-596.049905
Nuclear repulsion energy	316.116733

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	2997	47.31
2	A'	3093	2986	74.86
3	A'	3086	2979	0.63
4	A'	3053	2948	25.45
5	A'	3032	2928	12.34
6	A'	3022	2917	23.42
7	A'	2668	2575	7.72
8	A'	1520	1467	13.90
9	A'	1512	1459	11.20
10	A'	1491	1440	0.06
11	A'	1480	1429	3.51
12	A'	1437	1388	8.79
13	A'	1403	1355	8.92
14	A'	1317	1271	15.70
15	A'	1274	1230	11.46
16	A'	1223	1180	14.36
17	A'	1053	1016	0.24
18	A'	958	925	0.40
19	A'	929	897	0.66
20	A'	870	840	5.91
21	A'	760	733	4.51
22	A'	689	666	0.26
23	A'	453	437	1.90
24	A'	392	379	0.26
25	A'	313	302	0.32
26	A'	250	241	0.03
27	A'	198	191	1.48
28	A"	3105	2997	30.10
29	A"	3099	2992	1.07
30	A"	3088	2981	29.82
31	A"	3085	2978	2.37
32	A"	3026	2921	33.13
33	A"	1510	1458	6.57
34	A"	1489	1438	0.00
35	A"	1484	1433	0.14
36	A"	1410	1361	11.25
37	A"	1305	1260	1.13
38	A"	1152	1112	3.04
39	A"	1050	1013	1.20
40	A"	966	933	0.00
41	A"	941	908	0.00
42	A"	878	847	1.89
43	A"	414	399	0.00
44	A"	330	319	0.10
45	A"	267	258	0.01
46	A"	211	203	0.12
47	A"	137	132	7.24
48	A"	40	39	13.36

Unscaled Zero Point Vibrational Energy (zpe) 34782.5 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 33579.0 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 B3LYP/TZVP

A	B	C
0.14427	0.05620	0.05582

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.694	0.410	0.000
C2	1.223	1.856	0.000
H3	2.313	1.860	0.000
S4	-1.744	-1.128	0.000
H5	-3.005	-0.642	0.000
C6	-0.858	0.490	0.000
C7	1.223	-0.308	1.265
C8	1.223	-0.308	-1.265
H9	-1.173	1.047	0.886
H10	-1.173	1.047	-0.886
H11	2.315	-0.311	1.263
H12	2.315	-0.311	-1.263
H13	0.884	-1.341	1.316
H14	0.884	-1.341	-1.316
H15	0.887	0.203	2.169
H16	0.887	0.203	-2.169
H17	0.875	2.398	-0.883
H18	0.875	2.398	0.883

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5399	2.1738	2.8828	3.8459	1.5543	1.5471	1.5471	2.1627	2.1627	2.1771	2.1771	2.1986	2.1986	2.1877	2.1877	2.1835	2.1835
C2	1.5399		1.0903	4.2081	4.9109	2.4893	2.5061	2.5061	2.6795	2.6795	2.7354	2.7354	3.4740	3.4740	2.7478	2.7478	1.0928	1.0928
H3	2.1738	1.0903		5.0391	5.8776	3.4547	2.7362	2.7362	3.6878	3.6878	2.5116	2.5116	3.7447	3.7447	3.0799	3.0799	1.7710	1.7710
S4	2.8828	4.2081	5.0391		1.3512	1.8447	3.3282	3.3282	2.4171	2.4171	4.3286	4.3286	2.9472	2.9472	3.6608	3.6608	4.4809	4.4809
H5	3.8459	4.9109	5.8776	1.3512		2.4272	4.4259	4.4259	2.6448	2.6448	5.4776	5.4776	4.1650	4.1650	4.5352	4.5352	5.0083	5.0083
C6	1.5543	2.4893	3.4547	1.8447	2.4272		2.5625	2.5625	1.0929	1.0929	3.5075	3.5075	2.8497	2.8497	2.7988	2.7988	2.7252	2.7252
C7	1.5471	2.5061	2.7362	3.3282	4.4259	2.5625		2.5292	2.7785	3.4930	1.0917	2.7529	1.0890	2.8005	1.0922	3.4881	3.4721	2.7551
C8	1.5471	2.5061	2.7362	3.3282	4.4259	2.5625	2.5292		3.4930	2.7785	2.7529	1.0917	2.8005	1.0890	3.4881	1.0922	2.7551	3.4721
H9	2.1627	2.6795	3.6878	2.4171	2.6448	1.0929	2.7785	3.4930		1.7718	3.7618	4.3157	3.1814	3.8451	2.5695	3.7802	3.0249	2.4541
H10	2.1627	2.6795	3.6878	2.4171	2.6448	1.0929	3.4930	2.7785	1.7718		4.3157	3.7618	3.8451	3.1814	3.7802	2.5695	2.4541	3.0249
H11	2.1771	2.7354	2.5116	4.3286	5.4776	3.5075	1.0917	2.7529	3.7618	4.3157		2.5251	1.7637	3.1236	1.7681	3.7526	3.7438	3.0918
H12	2.1771	2.7354	2.5116	4.3286	5.4776	3.5075	2.7529	1.0917	4.3157	3.7618	2.5251		3.1236	1.7637	3.7526	1.7681	3.0918	3.7438
H13	2.1986	3.4740	3.7447	2.9472	4.1650	2.8497	1.0890	2.8005	3.1814	3.8451	1.7637	3.1236		2.6321	1.7648	3.8124	4.3383	3.7650
H14	2.1986	3.4740	3.7447	2.9472	4.1650	2.8497	2.8005	1.0890	3.8451	3.1814	3.1236	1.7637	2.6321		3.8124	1.7648	3.7650	4.3383
H15	2.1877	2.7478	3.0799	3.6608	4.5352	2.7988	1.0922	3.4881	2.5695	3.7802	1.7681	3.7526	1.7648	3.8124		4.3389	3.7595	2.5446
H16	2.1877	2.7478	3.0799	3.6608	4.5352	2.7988	3.4881	1.0922	3.7802	2.5695	3.7526	1.7681	3.8124	1.7648	4.3389		2.5446	3.7595
H17	2.1835	1.0928	1.7710	4.4809	5.0083	2.7252	3.4721	2.7551	3.0249	2.4541	3.7438	3.0918	4.3383	3.7650	3.7595	2.5446		1.7651
H18	2.1835	1.0928	1.7710	4.4809	5.0083	2.7252	2.7551	3.4721	2.4541	3.0249	3.0918	3.7438	3.7650	4.3383	2.5446	3.7595	1.7651

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	110.302	C1	C2	H17	110.926
C1	C2	H18	110.926	C1	C6	S4	115.750
C1	C6	H9	108.307	C1	C6	H10	108.307
C1	C7	H11	109.985	C1	C7	H13	111.857
C1	C7	H15	110.790	C1	C8	H12	109.985
C1	C8	H14	111.857	C1	C8	H16	110.790
C2	C1	C6	107.124	C2	C1	C7	108.546
C2	C1	C8	108.546	H3	C2	H17	108.432
H3	C2	H18	108.432	S4	C6	H9	107.981
S4	C6	H10	107.981	H5	S4	C6	97.638
C6	C1	C7	111.430	C6	C1	C8	111.430
C7	C1	C8	109.651	H9	C6	H10	108.307
H11	C7	H13	107.954	H11	C7	H15	108.117
H12	C8	H14	107.954	H12	C8	H16	108.117
H13	C7	H15	108.012	H14	C8	H16	108.012
H17	C2	H18	107.725

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.010
2	C	-0.371
3	H	0.128
4	S	-0.115
5	H	0.077
6	C	-0.285
7	C	-0.353
8	C	-0.353
9	H	0.149
10	H	0.149
11	H	0.119
12	H	0.119
13	H	0.136
14	H	0.136
15	H	0.117
16	H	0.117
17	H	0.121
18	H	0.121

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

	x	y	z	Total
	0.141	1.608	0.000	1.614
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.250	-2.040	0.000
y	-2.040	-50.179	0.000
z	0.000	0.000	-49.699

Traceless
	x	y	z
x	4.688	-2.040	0.000
y	-2.040	-2.704	0.000
z	0.000	0.000	-1.984

Polar
3z²-r²	-3.968
x²-y²	4.928
xy	-2.040
xz	0.000
yz	0.000

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

	x	y	z
x	12.743	1.250	0.000
y	1.250	12.021	0.000
z	0.000	0.000	10.387

<r²> (average value of r²) Å²

<r²>	246.245
(<r²>)^1/2	15.692

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

using model chemistry: B3LYP/TZVP

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/TZVP

States and conformations

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