CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-236.928756
Energy at 298.15K	-236.943633
HF Energy	-236.928756
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3007	101.61
2	A'	3058	2998	79.61
3	A'	3055	2996	44.14
4	A'	3006	2947	63.46
5	A'	2988	2930	12.98
6	A'	2985	2926	27.23
7	A'	2966	2908	80.98
8	A'	2936	2878	14.27
9	A'	1520	1490	4.86
10	A'	1510	1480	6.47
11	A'	1499	1469	10.05
12	A'	1489	1460	0.79
13	A'	1413	1385	2.05
14	A'	1409	1381	4.02
15	A'	1369	1342	1.42
16	A'	1360	1334	0.76
17	A'	1298	1273	1.45
18	A'	1189	1166	0.09
19	A'	1162	1139	0.78
20	A'	1051	1031	0.03
21	A'	967	948	1.65
22	A'	953	935	2.52
23	A'	814	798	1.42
24	A'	759	744	3.51
25	A'	432	424	0.20
26	A'	384	377	0.12
27	A'	223	219	0.01
28	A'	201	197	0.01
29	A'	73	72	0.00
30	A"	3076	3016	28.31
31	A"	3063	3003	19.57
32	A"	3055	2995	26.01
33	A"	2997	2938	0.74
34	A"	2986	2927	53.96
35	A"	2959	2901	0.44
36	A"	1509	1479	4.11
37	A"	1503	1474	0.10
38	A"	1501	1472	0.81
39	A"	1480	1451	0.03
40	A"	1407	1380	1.29
41	A"	1374	1347	0.93
42	A"	1305	1279	2.41
43	A"	1268	1244	4.35
44	A"	1162	1140	6.62
45	A"	1049	1029	1.99
46	A"	1020	1000	0.00
47	A"	983	964	6.55
48	A"	873	856	0.03
49	A"	765	750	0.23
50	A"	450	441	0.23
51	A"	317	310	0.03
52	A"	268	263	0.03
53	A"	210	206	0.08
54	A"	72	70	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40892.0 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 40090.5 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 B97D3/6-31G*

A	B	C
0.21752	0.06111	0.05260

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.099	-0.183	0.000
C2	1.281	-0.861	0.000
H3	-0.871	-0.976	0.000
C4	-0.316	0.676	1.265
C5	-0.316	0.676	-1.265
C6	-0.316	-0.105	2.586
C7	-0.316	-0.105	-2.586
H8	2.082	-0.104	0.000
H9	1.420	-1.498	0.885
H10	1.420	-1.498	-0.885
H11	0.461	1.460	1.300
H12	0.461	1.460	-1.300
H13	-1.279	1.205	1.166
H14	-1.279	1.205	-1.166
H15	-0.562	0.553	3.432
H16	-0.562	0.553	-3.432
H17	-1.062	-0.915	2.565
H18	0.663	-0.559	2.797
H19	-1.062	-0.915	-2.565
H20	0.663	-0.559	-2.797

Atom - Atom Distances (Å)

	C1	C2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5378	1.1068	1.5443	1.5443	2.5964	2.5964	2.1823	2.1956	2.1956	2.1688	2.1688	2.1626	2.1626	3.5406	3.5406	2.8356	2.9231	2.8356	2.9231
C2	1.5378		2.1546	2.5521	2.5521	3.1318	3.1318	1.1025	1.0987	1.0987	2.7841	2.7841	3.4901	3.4901	4.1444	4.1444	3.4739	2.8801	3.4739	2.8801
H3	1.1068	2.1546		2.1538	2.1538	2.7847	2.7847	3.0786	2.5106	2.5106	3.0661	3.0661	2.5069	2.5069	3.7702	3.7702	2.5724	3.2169	2.5724	3.2169
C4	1.5443	2.5521	2.1538		2.5300	1.5350	3.9297	2.8207	2.8079	3.5158	1.1044	2.7926	1.1032	2.6676	2.1845	4.7052	2.1860	2.1978	4.2138	4.3568
C5	1.5443	2.5521	2.1538	2.5300		3.9297	1.5350	2.8207	3.5158	2.8079	2.7926	1.1044	2.6676	1.1032	4.7052	2.1845	4.2138	4.3568	2.1860	2.1978
C6	2.5964	3.1318	2.7847	1.5350	3.9297		5.1723	3.5265	2.8012	4.1230	2.1700	4.2613	2.1593	4.0893	1.1002	6.0593	1.1014	1.0993	5.2671	5.4900
C7	2.5964	3.1318	2.7847	3.9297	1.5350	5.1723		3.5265	4.1230	2.8012	4.2613	2.1700	4.0893	2.1593	6.0593	1.1002	5.2671	5.4900	1.1014	1.0993
H8	2.1823	1.1025	3.0786	2.8207	2.8207	3.5265	3.5265		1.7786	1.7786	2.6004	2.6004	3.7901	3.7901	4.3818	4.3818	4.1374	3.1688	4.1374	3.1688
H9	2.1956	1.0987	2.5106	2.8079	3.5158	2.8012	4.1230	1.7786		1.7695	3.1371	3.8003	3.8301	4.3353	3.8243	5.1741	3.0532	2.2606	4.2893	3.8740
H10	2.1956	1.0987	2.5106	3.5158	2.8079	4.1230	2.8012	1.7786	1.7695		3.8003	3.1371	4.3353	3.8301	5.1741	3.8243	4.2893	3.8740	3.0532	2.2606
H11	2.1688	2.7841	3.0661	1.1044	2.7926	2.1700	4.2613	2.6004	3.1371	3.8003		2.6003	1.7636	3.0288	2.5327	4.9259	3.0923	2.5214	4.7854	4.5719
H12	2.1688	2.7841	3.0661	2.7926	1.1044	4.2613	2.1700	2.6004	3.8003	3.1371	2.6003		3.0288	1.7636	4.9259	2.5327	4.7854	4.5719	3.0923	2.5214
H13	2.1626	3.4901	2.5069	1.1032	2.6676	2.1593	4.0893	3.7901	3.8301	4.3353	1.7636	3.0288		2.3316	2.4648	4.6990	2.5497	3.0892	4.2965	4.7524
H14	2.1626	3.4901	2.5069	2.6676	1.1032	4.0893	2.1593	3.7901	4.3353	3.8301	3.0288	1.7636	2.3316		4.6990	2.4648	4.2965	4.7524	2.5497	3.0892
H15	3.5406	4.1444	3.7702	2.1845	4.7052	1.1002	6.0593	4.3818	3.8243	5.1741	2.5327	4.9259	2.4648	4.6990		6.8643	1.7775	1.7725	6.1942	6.4450
H16	3.5406	4.1444	3.7702	4.7052	2.1845	6.0593	1.1002	4.3818	5.1741	3.8243	4.9259	2.5327	4.6990	2.4648	6.8643		6.1942	6.4450	1.7775	1.7725
H17	2.8356	3.4739	2.5724	2.1860	4.2138	1.1014	5.2671	4.1374	3.0532	4.2893	3.0923	4.7854	2.5497	4.2965	1.7775	6.1942		1.7767	5.1292	5.6433
H18	2.9231	2.8801	3.2169	2.1978	4.3568	1.0993	5.4900	3.1688	2.2606	3.8740	2.5214	4.5719	3.0892	4.7524	1.7725	6.4450	1.7767		5.6433	5.5935
H19	2.8356	3.4739	2.5724	4.2138	2.1860	5.2671	1.1014	4.1374	4.2893	3.0532	4.7854	3.0923	4.2965	2.5497	6.1942	1.7775	5.1292	5.6433		1.7767
H20	2.9231	2.8801	3.2169	4.3568	2.1978	5.4900	1.0993	3.1688	3.8740	2.2606	4.5719	2.5214	4.7524	3.0892	6.4450	1.7725	5.6433	5.5935	1.7767

picture of Pentane, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.457	C1	C2	H9	111.616
C1	C2	H10	111.616	C1	C4	C6	114.901
C1	C4	H11	108.818	C1	C4	H13	108.458
C1	C5	C7	114.901	C1	C5	H12	108.818
C1	C5	H14	108.458	C2	C1	H3	107.937
C2	C1	C4	111.762	C2	C1	C5	111.762
H3	C1	C4	107.555	H3	C1	C5	107.555
C4	C1	C5	110.063	C4	C6	H15	110.802
C4	C6	H17	110.962	C4	C6	H18	112.042
C5	C7	H16	110.802	C5	C7	H19	110.962
C5	C7	H20	112.042	C6	C4	H11	109.420
C6	C4	H13	108.736	C7	C5	H12	109.420
C7	C5	H14	108.736	H8	C2	H9	107.838
H8	C2	H10	107.838	H9	C2	H10	107.296
H11	C4	H13	106.147	H12	C5	H14	106.147
H15	C6	H17	107.693	H15	C6	H18	107.425
H16	C7	H19	107.693	H16	C7	H20	107.425
H17	C6	H18	107.725	H19	C7	H20	107.725

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.067
2	C	-0.464
3	H	0.119
4	C	-0.256
5	C	-0.256
6	C	-0.461
7	C	-0.461
8	H	0.140
9	H	0.149
10	H	0.149
11	H	0.131
12	H	0.131
13	H	0.132
14	H	0.132
15	H	0.146
16	H	0.146
17	H	0.145
18	H	0.150
19	H	0.145
20	H	0.150

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

	x	y	z	Total
	-0.049	0.022	0.000	0.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.084	0.170	0.000
y	0.170	-41.322	0.000
z	0.000	0.000	-41.826

Traceless
	x	y	z
x	0.489	0.170	0.000
y	0.170	0.133	0.000
z	0.000	0.000	-0.623

Polar
3z²-r²	-1.245
x²-y²	0.237
xy	0.170
xz	0.000
yz	0.000

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

	x	y	z
x	9.142	-0.306	0.000
y	-0.306	9.103	0.000
z	0.000	0.000	11.273

<r²> (average value of r²) Å²

<r²>	240.035
(<r²>)^1/2	15.493

All results from a given calculation for C₆H₁₄ (Pentane, 3-methyl-)

using model chemistry: B97D3/6-31G*

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 C6H14 (Pentane, 3-methyl-)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₆H₁₄ (Pentane, 3-methyl-)