CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-595.924763
Energy at 298.15K
HF Energy	-595.924763
Nuclear repulsion energy	316.144464

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3018	53.11
2	A'	3051	3007	84.30
3	A'	3043	3000	0.21
4	A'	2999	2955	30.15
5	A'	2983	2940	16.61
6	A'	2972	2929	29.20
7	A'	2629	2592	10.31
8	A'	1492	1471	12.41
9	A'	1483	1462	10.20
10	A'	1461	1440	0.00
11	A'	1449	1428	3.27
12	A'	1406	1386	8.04
13	A'	1370	1351	7.69
14	A'	1288	1269	16.44
15	A'	1247	1229	10.59
16	A'	1197	1180	14.08
17	A'	1032	1017	0.21
18	A'	940	926	0.64
19	A'	913	899	0.72
20	A'	852	840	5.73
21	A'	744	733	5.26
22	A'	679	669	0.33
23	A'	446	440	1.96
24	A'	388	382	0.22
25	A'	309	305	0.36
26	A'	245	241	0.03
27	A'	197	195	1.44
28	A"	3057	3013	20.50
29	A"	3053	3009	29.82
30	A"	3045	3001	19.22
31	A"	3042	2998	4.35
32	A"	2976	2934	39.91
33	A"	1481	1460	5.75
34	A"	1460	1439	0.00
35	A"	1455	1434	0.15
36	A"	1377	1357	9.79
37	A"	1278	1260	1.06
38	A"	1130	1114	3.11
39	A"	1029	1014	1.12
40	A"	946	932	0.00
41	A"	923	910	0.01
42	A"	862	850	1.83
43	A"	409	403	0.00
44	A"	328	323	0.09
45	A"	265	261	0.02
46	A"	206	203	0.07
47	A"	122	121	4.47
48	A"	47i	46i	15.33

Unscaled Zero Point Vibrational Energy (zpe) 34136.3 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 33644.8 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/TZVP

A	B	C
0.14407	0.05641	0.05602

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.672	0.431	0.000
C2	1.185	1.884	0.000
H3	2.282	1.900	0.000
S4	-1.667	-1.175	0.000
H5	-2.938	-0.712	0.000
C6	-0.869	0.503	0.000
C7	1.185	-0.286	1.261
C8	1.185	-0.286	-1.261
H9	-1.208	1.043	0.890
H10	-1.208	1.043	-0.890
H11	2.281	-0.276	1.284
H12	2.281	-0.276	-1.284
H13	0.855	-1.330	1.292
H14	0.855	-1.330	-1.292
H15	0.821	0.209	2.169
H16	0.821	0.209	-2.169
H17	0.840	2.427	-0.888
H18	0.840	2.427	0.888

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5412	2.1791	2.8376	3.7867	1.5424	1.5383	1.5383	2.1681	2.1681	2.1765	2.1765	2.1913	2.1913	2.1849	2.1849	2.1912	2.1912
C2	1.5412		1.0963	4.1828	4.8725	2.4748	2.5096	2.5096	2.6881	2.6881	2.7413	2.7413	3.4793	3.4793	2.7642	2.7642	1.0968	1.0968
H3	2.1791	1.0963		5.0049	5.8366	3.4458	2.7511	2.7511	3.7014	3.7014	2.5263	2.5263	3.7594	3.7594	3.1137	3.1137	1.7735	1.7735
S4	2.8376	4.1828	5.0049		1.3526	1.8589	3.2430	3.2430	2.4340	2.4340	4.2484	4.2484	2.8385	2.8385	3.5789	3.5789	4.4776	4.4776
H5	3.7867	4.8725	5.8366	1.3526		2.4000	4.3328	4.3328	2.6205	2.6205	5.3927	5.3927	4.0547	4.0547	4.4361	4.4361	4.9913	4.9913
C6	1.5424	2.4748	3.4458	1.8589	2.4000		2.5360	2.5360	1.0948	1.0948	3.4897	3.4897	2.8286	2.8286	2.7646	2.7646	2.7215	2.7215
C7	1.5383	2.5096	2.7511	3.2430	4.3328	2.5360		2.5211	2.7623	3.4812	1.0963	2.7703	1.0948	2.7775	1.0967	3.4838	3.4780	2.7601
C8	1.5383	2.5096	2.7511	3.2430	4.3328	2.5360	2.5211		3.4812	2.7623	2.7703	1.0963	2.7775	1.0948	3.4838	1.0967	2.7601	3.4780
H9	2.1681	2.6881	3.7014	2.4340	2.6205	1.0948	2.7623	3.4812		1.7805	3.7507	4.3173	3.1695	3.8272	2.5384	3.7637	3.0446	2.4711
H10	2.1681	2.6881	3.7014	2.4340	2.6205	1.0948	3.4812	2.7623	1.7805		4.3173	3.7507	3.8272	3.1695	3.7637	2.5384	2.4711	3.0446
H11	2.1765	2.7413	2.5263	4.2484	5.3927	3.4897	1.0963	2.7703	3.7507	4.3173		2.5674	1.7731	3.1272	1.7754	3.7798	3.7551	3.0887
H12	2.1765	2.7413	2.5263	4.2484	5.3927	3.4897	2.7703	1.0963	4.3173	3.7507	2.5674		3.1272	1.7731	3.7798	1.7754	3.0887	3.7551
H13	2.1913	3.4793	3.7594	2.8385	4.0547	2.8286	1.0948	2.7775	3.1695	3.8272	1.7731	3.1272		2.5846	1.7709	3.7876	4.3433	3.7780
H14	2.1913	3.4793	3.7594	2.8385	4.0547	2.8286	2.7775	1.0948	3.8272	3.1695	3.1272	1.7731	2.5846		3.7876	1.7709	3.7780	4.3433
H15	2.1849	2.7642	3.1137	3.5789	4.4361	2.7646	1.0967	3.4838	2.5384	3.7637	1.7754	3.7798	1.7709	3.7876		4.3371	3.7765	2.5608
H16	2.1849	2.7642	3.1137	3.5789	4.4361	2.7646	3.4838	1.0967	3.7637	2.5384	3.7798	1.7754	3.7876	1.7709	4.3371		2.5608	3.7765
H17	2.1912	1.0968	1.7735	4.4776	4.9913	2.7215	3.4780	2.7601	3.0446	2.4711	3.7551	3.0887	4.3433	3.7780	3.7765	2.5608		1.7764
H18	2.1912	1.0968	1.7735	4.4776	4.9913	2.7215	2.7601	3.4780	2.4711	3.0446	3.0887	3.7551	3.7780	4.3433	2.5608	3.7765	1.7764

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	110.279	C1	C2	H17	111.206
C1	C2	H18	111.206	C1	C6	S4	112.744
C1	C6	H9	109.423	C1	C6	H10	109.423
C1	C7	H11	110.279	C1	C7	H13	111.545
C1	C7	H15	110.921	C1	C8	H12	110.279
C1	C8	H14	111.545	C1	C8	H16	110.921
C2	C1	C6	106.749	C2	C1	C7	109.164
C2	C1	C8	109.164	H3	C2	H17	107.933
H3	C2	H18	107.933	S4	C6	H9	108.181
S4	C6	H10	108.181	H5	S4	C6	95.417
C6	C1	C7	110.811	C6	C1	C8	110.811
C7	C1	C8	110.061	H9	C6	H10	108.806
H11	C7	H13	108.040	H11	C7	H15	108.111
H12	C8	H14	108.040	H12	C8	H16	108.111
H13	C7	H15	107.817	H14	C8	H16	107.817
H17	C2	H18	108.155

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.007
2	C	-0.347
3	H	0.119
4	S	-0.132
5	H	0.084
6	C	-0.266
7	C	-0.331
8	C	-0.331
9	H	0.141
10	H	0.141
11	H	0.110
12	H	0.110
13	H	0.128
14	H	0.128
15	H	0.108
16	H	0.108
17	H	0.112
18	H	0.112

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

	x	y	z	Total
	0.143	1.589	0.000	1.595
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.972	-1.995	0.000
y	-1.995	-49.841	0.000
z	0.000	0.000	-49.404

Traceless
	x	y	z
x	4.650	-1.995	0.000
y	-1.995	-2.652	0.000
z	0.000	0.000	-1.998

Polar
3z²-r²	-3.996
x²-y²	4.868
xy	-1.995
xz	0.000
yz	0.000

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

	x	y	z
x	13.004	1.281	0.000
y	1.281	12.275	0.000
z	0.000	0.000	10.611

<r²> (average value of r²) Å²

<r²>	245.543
(<r²>)^1/2	15.670

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

using model chemistry: B97D3/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: B97D3/TZVP

States and conformations

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