CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-196.637802
Energy at 298.15K	-196.650726
Nuclear repulsion energy	184.094602

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3123	2997	41.22
2	A₁	3052	2928	81.97
3	A₁	3049	2925	0.50
4	A₁	3034	2911	1.28
5	A₁	1567	1503	12.86
6	A₁	1553	1490	1.51
7	A₁	1539	1476	0.01
8	A₁	1454	1395	6.97
9	A₁	1394	1337	0.49
10	A₁	1182	1134	2.48
11	A₁	1041	999	0.34
12	A₁	887	851	2.22
13	A₁	402	386	0.01
14	A₁	180	172	0.09
15	A₂	3123	2996	0.00
16	A₂	3079	2954	0.00
17	A₂	1561	1498	0.00
18	A₂	1371	1316	0.00
19	A₂	1305	1252	0.00
20	A₂	1039	997	0.00
21	A₂	789	757	0.00
22	A₂	251	241	0.00
23	A₂	118	113	0.00
24	B₁	3126	2999	113.52
25	B₁	3097	2972	13.33
26	B₁	3062	2937	0.03
27	B₁	1561	1497	19.91
28	B₁	1368	1312	0.35
29	B₁	1232	1182	0.73
30	B₁	901	865	3.43
31	B₁	750	719	8.91
32	B₁	244	234	0.00
33	B₁	119	114	0.00
34	B₂	3123	2996	26.15
35	B₂	3049	2925	36.24
36	B₂	3044	2920	0.01
37	B₂	1563	1500	3.82
38	B₂	1542	1479	0.56
39	B₂	1457	1397	6.97
40	B₂	1400	1343	1.94
41	B₂	1332	1278	0.01
42	B₂	1089	1045	8.20
43	B₂	1049	1007	4.09
44	B₂	933	895	3.39
45	B₂	404	387	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35768.9 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 34316.7 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 B3PW91/3-21G*

A	B	C
0.55757	0.06449	0.06112

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.318
C2	0.000	1.282	-0.535
C3	0.000	-1.282	-0.535
C4	0.000	2.554	0.332
C5	0.000	-2.554	0.332
H6	0.885	0.000	0.971
H7	-0.885	0.000	0.971
H8	0.884	1.280	-1.188
H9	-0.884	1.280	-1.188
H10	-0.884	-1.280	-1.188
H11	0.884	-1.280	-1.188
H12	0.000	3.458	-0.288
H13	0.000	-3.458	-0.288
H14	-0.888	2.579	0.976
H15	0.888	2.579	0.976
H16	0.888	-2.579	0.976
H17	-0.888	-2.579	0.976

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5397	1.5397	2.5538	2.5538	1.1002	1.1002	2.1649	2.1649	2.1649	2.1649	3.5106	3.5106	2.8064	2.8064	2.8064	2.8064
C2	1.5397		2.5645	1.5391	3.9328	2.1670	2.1670	1.0993	1.0993	2.7882	2.7882	2.1897	4.7466	2.1806	2.1806	4.2408	4.2408
C3	1.5397	2.5645		3.9328	1.5391	2.1670	2.1670	2.7882	2.7882	1.0993	1.0993	4.7466	2.1897	4.2408	4.2408	2.1806	2.1806
C4	2.5538	1.5391	3.9328		5.1074	2.7772	2.7772	2.1715	2.1715	4.2180	4.2180	1.0965	6.0436	1.0973	1.0973	5.2490	5.2490
C5	2.5538	3.9328	1.5391	5.1074		2.7772	2.7772	4.2180	4.2180	2.1715	2.1715	6.0436	1.0965	5.2490	5.2490	1.0973	1.0973
H6	1.1002	2.1670	2.1670	2.7772	2.7772		1.7698	2.5101	3.0710	3.0710	2.5101	3.7850	3.7850	3.1300	2.5794	2.5794	3.1300
H7	1.1002	2.1670	2.1670	2.7772	2.7772	1.7698		3.0710	2.5101	2.5101	3.0710	3.7850	3.7850	2.5794	3.1300	3.1300	2.5794
H8	2.1649	1.0993	2.7882	2.1715	4.2180	2.5101	3.0710		1.7687	3.1117	2.5602	2.5169	4.9032	3.0844	2.5242	4.4248	4.7666
H9	2.1649	1.0993	2.7882	2.1715	4.2180	3.0710	2.5101	1.7687		2.5602	3.1117	2.5169	4.9032	2.5242	3.0844	4.7666	4.4248
H10	2.1649	2.7882	1.0993	4.2180	2.1715	3.0710	2.5101	3.1117	2.5602		1.7687	4.9032	2.5169	4.4248	4.7666	3.0844	2.5242
H11	2.1649	2.7882	1.0993	4.2180	2.1715	2.5101	3.0710	2.5602	3.1117	1.7687		4.9032	2.5169	4.7666	4.4248	2.5242	3.0844
H12	3.5106	2.1897	4.7466	1.0965	6.0436	3.7850	3.7850	2.5169	2.5169	4.9032	4.9032		6.9159	1.7773	1.7773	6.2319	6.2319
H13	3.5106	4.7466	2.1897	6.0436	1.0965	3.7850	3.7850	4.9032	4.9032	2.5169	2.5169	6.9159		6.2319	6.2319	1.7773	1.7773
H14	2.8064	2.1806	4.2408	1.0973	5.2490	3.1300	2.5794	3.0844	2.5242	4.4248	4.7666	1.7773	6.2319		1.7762	5.4560	5.1588
H15	2.8064	2.1806	4.2408	1.0973	5.2490	2.5794	3.1300	2.5242	3.0844	4.7666	4.4248	1.7773	6.2319	1.7762		5.1588	5.4560
H16	2.8064	4.2408	2.1806	5.2490	1.0973	2.5794	3.1300	4.4248	4.7666	3.0844	2.5242	6.2319	1.7773	5.4560	5.1588		1.7762
H17	2.8064	4.2408	2.1806	5.2490	1.0973	3.1300	2.5794	4.7666	4.4248	2.5242	3.0844	6.2319	1.7773	5.1588	5.4560	1.7762

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.087	C1	C2	H8	109.099
C1	C2	H9	109.099	C1	C3	C5	112.087
C1	C3	H10	109.099	C1	C3	H11	109.099
C2	C1	C3	112.770	C2	C1	H6	109.207
C2	C1	H7	109.207	C2	C4	H12	111.252
C2	C4	H14	110.489	C2	C4	H15	110.489
C3	C1	H6	109.207	C3	C1	H7	109.207
C3	C5	H13	111.252	C3	C5	H16	110.489
C3	C5	H17	110.489	C4	C2	H8	109.654
C4	C2	H9	109.654	C5	C3	H10	109.654
C5	C3	H11	109.654	H6	C1	H7	107.081
H8	C2	H9	107.118	H10	C3	H11	107.118
H12	C4	H14	108.221	H12	C4	H15	108.221
H13	C5	H16	108.221	H13	C5	H17	108.221
H14	C4	H15	108.065	H16	C5	H17	108.065

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.397
2	C	-0.428
3	C	-0.428
4	C	-0.614
5	C	-0.614
6	H	0.204
7	H	0.204
8	H	0.208
9	H	0.208
10	H	0.208
11	H	0.208
12	H	0.207
13	H	0.207
14	H	0.207
15	H	0.207
16	H	0.207
17	H	0.207

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	-0.023	0.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.219	0.000	0.000
y	0.000	-35.110	0.000
z	0.000	0.000	-34.847

Traceless
	x	y	z
x	0.760	0.000	0.000
y	0.000	-0.577	0.000
z	0.000	0.000	-0.182

Polar
3z²-r²	-0.364
x²-y²	0.891
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	201.481
(<r²>)^1/2	14.194

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: B3PW91/3-21G*

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 C5H12 (Pentane)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)