CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-595.852760
Energy at 298.15K
HF Energy	-595.852760
Nuclear repulsion energy	315.384785

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	3021	55.52
2	A'	3061	3009	90.41
3	A'	3054	3002	0.27
4	A'	3002	2951	31.11
5	A'	2987	2936	21.76
6	A'	2976	2924	38.61
7	A'	2649	2603	16.97
8	A'	1495	1469	14.65
9	A'	1486	1461	10.21
10	A'	1463	1438	0.02
11	A'	1451	1426	4.02
12	A'	1408	1384	8.63
13	A'	1373	1349	7.19
14	A'	1293	1270	20.51
15	A'	1247	1226	10.55
16	A'	1198	1177	14.49
17	A'	1032	1014	0.19
18	A'	942	926	0.88
19	A'	915	899	0.62
20	A'	857	843	5.81
21	A'	745	732	5.54
22	A'	679	667	0.46
23	A'	448	441	2.19
24	A'	390	383	0.26
25	A'	311	305	0.39
26	A'	249	244	0.01
27	A'	200	197	1.60
28	A"	3069	3017	11.91
29	A"	3062	3009	45.16
30	A"	3055	3003	11.12
31	A"	3053	3000	6.45
32	A"	2981	2930	49.60
33	A"	1484	1459	6.19
34	A"	1461	1436	0.07
35	A"	1457	1432	0.13
36	A"	1379	1355	9.59
37	A"	1278	1256	0.80
38	A"	1133	1113	2.97
39	A"	1031	1013	1.29
40	A"	945	928	0.01
41	A"	925	909	0.00
42	A"	864	849	1.87
43	A"	413	405	0.01
44	A"	329	324	0.11
45	A"	268	264	0.03
46	A"	210	206	0.08
47	A"	123	121	4.23
48	A"	54i	53i	16.99

Unscaled Zero Point Vibrational Energy (zpe) 34224.4 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 33635.8 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 B97D3/6-31+G**

A	B	C
0.14322	0.05613	0.05574

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.675	0.428	0.000
C2	1.190	1.885	0.000
H3	2.289	1.901	0.000
S4	-1.676	-1.171	0.000
H5	-2.943	-0.705	0.000
C6	-0.870	0.503	0.000
C7	1.190	-0.291	1.264
C8	1.190	-0.291	-1.264
H9	-1.209	1.047	0.892
H10	-1.209	1.047	-0.892
H11	2.289	-0.275	1.289
H12	2.289	-0.275	-1.289
H13	0.865	-1.339	1.294
H14	0.865	-1.339	-1.294
H15	0.821	0.202	2.175
H16	0.821	0.202	-2.175
H17	0.845	2.430	-0.891
H18	0.845	2.430	0.891

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5457	2.1853	2.8437	3.7914	1.5471	1.5425	1.5425	2.1741	2.1741	2.1820	2.1820	2.1982	2.1982	2.1912	2.1912	2.1978	2.1978
C2	1.5457		1.0992	4.1904	4.8778	2.4812	2.5164	2.5164	2.6931	2.6931	2.7452	2.7452	3.4892	3.4892	2.7745	2.7745	1.0997	1.0997
H3	2.1853	1.0992		5.0164	5.8454	3.4551	2.7584	2.7584	3.7095	3.7095	2.5291	2.5291	3.7680	3.7680	3.1258	3.1258	1.7778	1.7778
S4	2.8437	4.1904	5.0164		1.3500	1.8580	3.2542	3.2542	2.4361	2.4361	4.2649	4.2649	2.8570	2.8570	3.5850	3.5850	4.4853	4.4853
H5	3.7914	4.8778	5.8454	1.3500		2.3990	4.3422	4.3422	2.6216	2.6216	5.4059	5.4059	4.0720	4.0720	4.4408	4.4408	4.9968	4.9968
C6	1.5471	2.4812	3.4551	1.8580	2.3990		2.5442	2.5442	1.0983	1.0983	3.4997	3.4997	2.8422	2.8422	2.7712	2.7712	2.7291	2.7291
C7	1.5425	2.5164	2.7584	3.2542	4.3422	2.5442		2.5279	2.7716	3.4916	1.0992	2.7796	1.0976	2.7835	1.0995	3.4934	3.4877	2.7680
C8	1.5425	2.5164	2.7584	3.2542	4.3422	2.5442	2.5279		3.4916	2.7716	2.7796	1.0992	2.7835	1.0976	3.4934	1.0995	2.7680	3.4877
H9	2.1741	2.6931	3.7095	2.4361	2.6216	1.0983	2.7716	3.4916		1.7841	3.7601	4.3288	3.1864	3.8433	2.5450	3.7732	3.0506	2.4756
H10	2.1741	2.6931	3.7095	2.4361	2.6216	1.0983	3.4916	2.7716	1.7841		4.3288	3.7601	3.8433	3.1864	3.7732	2.5450	2.4756	3.0506
H11	2.1820	2.7452	2.5291	4.2649	5.4059	3.4997	1.0992	2.7796	3.7601	4.3288		2.5783	1.7772	3.1356	1.7797	3.7923	3.7624	3.0925
H12	2.1820	2.7452	2.5291	4.2649	5.4059	3.4997	2.7796	1.0992	4.3288	3.7601	2.5783		3.1356	1.7772	3.7923	1.7797	3.0925	3.7624
H13	2.1982	3.4892	3.7680	2.8570	4.0720	2.8422	1.0976	2.7835	3.1864	3.8433	1.7772	3.1356		2.5883	1.7754	3.7960	4.3563	3.7905
H14	2.1982	3.4892	3.7680	2.8570	4.0720	2.8422	2.7835	1.0976	3.8433	3.1864	3.1356	1.7772	2.5883		3.7960	1.7754	3.7905	4.3563
H15	2.1912	2.7745	3.1258	3.5850	4.4408	2.7712	1.0995	3.4934	2.5450	3.7732	1.7797	3.7923	1.7754	3.7960		4.3494	3.7893	2.5715
H16	2.1912	2.7745	3.1258	3.5850	4.4408	2.7712	3.4934	1.0995	3.7732	2.5450	3.7923	1.7797	3.7960	1.7754	4.3494		2.5715	3.7893
H17	2.1978	1.0997	1.7778	4.4853	4.9968	2.7291	3.4877	2.7680	3.0506	2.4756	3.7624	3.0925	4.3563	3.7905	3.7893	2.5715		1.7810
H18	2.1978	1.0997	1.7778	4.4853	4.9968	2.7291	2.7680	3.4877	2.4756	3.0506	3.0925	3.7624	3.7905	4.3563	2.5715	3.7893	1.7810

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	110.466	C1	C2	H17	111.318
C1	C2	H18	111.318	C1	C6	S4	113.728
C1	C6	H9	109.165	C1	C6	H10	109.165
C1	C7	H11	110.336	C1	C7	H13	111.848
C1	C7	H15	111.049	C1	C8	H12	110.336
C1	C8	H14	111.848	C1	C8	H16	111.049
C2	C1	C6	106.671	C2	C1	C7	108.918
C2	C1	C8	108.918	H3	C2	H17	107.779
H3	C2	H18	107.779	S4	C6	H9	108.239
S4	C6	H10	108.239	H5	S4	C6	96.148
C6	C1	C7	111.099	C6	C1	C8	111.099
C7	C1	C8	110.033	H9	C6	H10	108.163
H11	C7	H13	107.835	H11	C7	H15	107.921
H12	C8	H14	107.835	H12	C8	H16	107.921
H13	C7	H15	107.696	H14	C8	H16	107.696
H17	C2	H18	108.030

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.343
2	C	-0.533
3	H	0.157
4	S	-0.067
5	H	0.067
6	C	-0.503
7	C	-0.530
8	C	-0.530
9	H	0.181
10	H	0.181
11	H	0.149
12	H	0.149
13	H	0.165
14	H	0.165
15	H	0.150
16	H	0.150
17	H	0.152
18	H	0.152

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

	x	y	z	Total
	0.187	1.669	0.000	1.679
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.274	-2.166	0.000
y	-2.166	-50.245	0.000
z	0.000	0.000	-49.800

Traceless
	x	y	z
x	4.749	-2.166	0.000
y	-2.166	-2.708	0.000
z	0.000	0.000	-2.040

Polar
3z²-r²	-4.081
x²-y²	4.972
xy	-2.166
xz	0.000
yz	0.000

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

	x	y	z
x	13.064	1.336	0.000
y	1.336	12.316	0.000
z	0.000	0.000	11.408

<r²> (average value of r²) Å²

<r²>	246.885
(<r²>)^1/2	15.713

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

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

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