CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-197.712454
Energy at 298.15K	-197.725193
HF Energy	-197.712454
Nuclear repulsion energy	184.316809

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	A₁	3044	3000	61.27
2	A₁	2974	2931	58.03
3	A₁	2968	2925	72.51
4	A₁	2950	2907	3.98
5	A₁	1489	1468	8.06
6	A₁	1473	1451	0.29
7	A₁	1461	1440	0.00
8	A₁	1387	1367	3.08
9	A₁	1345	1325	0.25
10	A₁	1140	1124	1.02
11	A₁	1022	1007	0.57
12	A₁	858	846	0.96
13	A₁	394	388	0.00
14	A₁	174	171	0.00
15	A₂	3039	2995	0.00
16	A₂	2989	2946	0.00
17	A₂	1475	1454	0.00
18	A₂	1314	1295	0.00
19	A₂	1247	1229	0.00
20	A₂	984	970	0.00
21	A₂	759	748	0.00
22	A₂	242	238	0.00
23	A₂	102	100	0.00
24	B₁	3041	2997	150.26
25	B₁	3007	2964	45.52
26	B₁	2972	2930	0.15
27	B₁	1474	1453	14.08
28	B₁	1308	1289	0.70
29	B₁	1185	1168	0.06
30	B₁	860	847	1.18
31	B₁	726	715	3.56
32	B₁	233	229	0.00
33	B₁	110	108	0.00
34	B₂	3044	3000	37.46
35	B₂	2973	2930	55.03
36	B₂	2959	2917	0.00
37	B₂	1481	1460	1.51
38	B₂	1464	1443	0.80
39	B₂	1387	1367	0.58
40	B₂	1370	1350	2.36
41	B₂	1272	1254	3.26
42	B₂	1054	1039	1.39
43	B₂	1018	1004	0.87
44	B₂	908	895	2.43
45	B₂	394	388	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34533.5 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 34036.2 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
0.56674	0.06433	0.06105

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.314
C2	0.000	1.282	-0.525
C3	0.000	-1.282	-0.525
C4	0.000	2.556	0.326
C5	0.000	-2.556	0.326
H6	0.879	0.000	0.976
H7	-0.879	0.000	0.976
H8	0.879	1.281	-1.185
H9	-0.879	1.281	-1.185
H10	-0.879	-1.281	-1.185
H11	0.879	-1.281	-1.185
H12	0.000	3.457	-0.299
H13	0.000	-3.457	-0.299
H14	-0.885	2.597	0.973
H15	0.885	2.597	0.973
H16	0.885	-2.597	0.973
H17	-0.885	-2.597	0.973

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5324	1.5324	2.5565	2.5565	1.1005	1.1005	2.1589	2.1589	2.1589	2.1589	3.5114	3.5114	2.8217	2.8217	2.8217	2.8217
C2	1.5324		2.5649	1.5318	3.9320	2.1610	2.1610	1.0995	1.0995	2.7890	2.7890	2.1867	4.7453	2.1805	2.1805	4.2517	4.2517
C3	1.5324	2.5649		3.9320	1.5318	2.1610	2.1610	2.7890	2.7890	1.0995	1.0995	4.7453	2.1867	4.2517	4.2517	2.1805	2.1805
C4	2.5565	1.5318	3.9320		5.1130	2.7806	2.7806	2.1641	2.1641	4.2165	4.2165	1.0964	6.0463	1.0973	1.0973	5.2689	5.2689
C5	2.5565	3.9320	1.5318	5.1130		2.7806	2.7806	4.2165	4.2165	2.1641	2.1641	6.0463	1.0964	5.2689	5.2689	1.0973	1.0973
H6	1.1005	2.1610	2.1610	2.7806	2.7806		1.7584	2.5123	3.0663	3.0663	2.5123	3.7885	3.7885	3.1397	2.5971	2.5971	3.1397
H7	1.1005	2.1610	2.1610	2.7806	2.7806	1.7584		3.0663	2.5123	2.5123	3.0663	3.7885	3.7885	2.5971	3.1397	3.1397	2.5971
H8	2.1589	1.0995	2.7890	2.1641	4.2165	2.5123	3.0663		1.7579	3.1065	2.5613	2.5093	4.8998	3.0827	2.5280	4.4378	4.7756
H9	2.1589	1.0995	2.7890	2.1641	4.2165	3.0663	2.5123	1.7579		2.5613	3.1065	2.5093	4.8998	2.5280	3.0827	4.7756	4.4378
H10	2.1589	2.7890	1.0995	4.2165	2.1641	3.0663	2.5123	3.1065	2.5613		1.7579	4.8998	2.5093	4.4378	4.7756	3.0827	2.5280
H11	2.1589	2.7890	1.0995	4.2165	2.1641	2.5123	3.0663	2.5613	3.1065	1.7579		4.8998	2.5093	4.7756	4.4378	2.5280	3.0827
H12	3.5114	2.1867	4.7453	1.0964	6.0463	3.7885	3.7885	2.5093	2.5093	4.8998	4.8998		6.9150	1.7725	1.7725	6.2497	6.2497
H13	3.5114	4.7453	2.1867	6.0463	1.0964	3.7885	3.7885	4.8998	4.8998	2.5093	2.5093	6.9150		6.2497	6.2497	1.7725	1.7725
H14	2.8217	2.1805	4.2517	1.0973	5.2689	3.1397	2.5971	3.0827	2.5280	4.4378	4.7756	1.7725	6.2497		1.7705	5.4876	5.1941
H15	2.8217	2.1805	4.2517	1.0973	5.2689	2.5971	3.1397	2.5280	3.0827	4.7756	4.4378	1.7725	6.2497	1.7705		5.1941	5.4876
H16	2.8217	4.2517	2.1805	5.2689	1.0973	2.5971	3.1397	4.4378	4.7756	3.0827	2.5280	6.2497	1.7725	5.4876	5.1941		1.7705
H17	2.8217	4.2517	2.1805	5.2689	1.0973	3.1397	2.5971	4.7756	4.4378	2.5280	3.0827	6.2497	1.7725	5.1941	5.4876	1.7705

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.089	C1	C2	H8	109.117
C1	C2	H9	109.117	C1	C3	C5	113.089
C1	C3	H10	109.117	C1	C3	H11	109.117
C2	C1	C3	113.623	C2	C1	H6	109.223
C2	C1	H7	109.223	C2	C4	H12	111.542
C2	C4	H14	110.989	C2	C4	H15	110.989
C3	C1	H6	109.223	C3	C1	H7	109.223
C3	C5	H13	111.542	C3	C5	H16	110.989
C3	C5	H17	110.989	C4	C2	H8	109.568
C4	C2	H9	109.568	C5	C3	H10	109.568
C5	C3	H11	109.568	H6	C1	H7	106.049
H8	C2	H9	106.144	H10	C3	H11	106.144
H12	C4	H14	107.797	H12	C4	H15	107.797
H13	C5	H16	107.797	H13	C5	H17	107.797
H14	C4	H15	107.554	H16	C5	H17	107.554

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.204
2	C	-0.152
3	C	-0.152
4	C	-0.324
5	C	-0.324
6	H	0.084
7	H	0.084
8	H	0.090
9	H	0.090
10	H	0.090
11	H	0.090
12	H	0.113
13	H	0.113
14	H	0.100
15	H	0.100
16	H	0.100
17	H	0.100

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

	x	y	z	Total
	0.000	0.000	-0.080	0.080
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.723	0.000	0.000
y	0.000	-36.277	0.000
z	0.000	0.000	-35.799

Traceless
	x	y	z
x	1.315	0.000	0.000
y	0.000	-1.016	0.000
z	0.000	0.000	-0.299

Polar
3z²-r²	-0.598
x²-y²	1.554
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	8.496	0.000	0.000
y	0.000	11.170	0.000
z	0.000	0.000	8.895

<r²> (average value of r²) Å²

<r²>	202.274
(<r²>)^1/2	14.222

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: B97D3/TZVP

States and conformations

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All results from a given calculation for C5H12 (Pentane)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)