CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-197.793947
Energy at 298.15K	-197.806774
Nuclear repulsion energy	184.119128

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3100	2989	56.08
2	A₁	3030	2922	33.50
3	A₁	3022	2914	92.79
4	A₁	3004	2897	7.81
5	A₁	1518	1463	8.67
6	A₁	1502	1448	0.57
7	A₁	1492	1439	0.01
8	A₁	1419	1368	3.30
9	A₁	1370	1321	0.11
10	A₁	1161	1119	0.93
11	A₁	1044	1007	0.66
12	A₁	873	842	0.90
13	A₁	397	383	0.00
14	A₁	177	171	0.00
15	A₂	3095	2984	0.00
16	A₂	3045	2936	0.00
17	A₂	1505	1451	0.00
18	A₂	1333	1285	0.00
19	A₂	1268	1223	0.00
20	A₂	995	960	0.00
21	A₂	769	741	0.00
22	A₂	248	239	0.00
23	A₂	113	109	0.00
24	B₁	3097	2986	134.83
25	B₁	3062	2952	52.06
26	B₁	3028	2919	0.33
27	B₁	1504	1450	16.93
28	B₁	1327	1279	0.97
29	B₁	1208	1165	0.04
30	B₁	870	839	1.13
31	B₁	735	709	3.33
32	B₁	239	231	0.00
33	B₁	117	113	0.00
34	B₂	3100	2989	35.08
35	B₂	3029	2920	53.92
36	B₂	3014	2906	0.11
37	B₂	1510	1456	2.15
38	B₂	1494	1440	1.27
39	B₂	1416	1366	1.38
40	B₂	1404	1354	2.44
41	B₂	1293	1247	3.16
42	B₂	1075	1037	1.12
43	B₂	1039	1001	1.09
44	B₂	926	893	2.40
45	B₂	396	382	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35179.6 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 33920.2 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 B3LYP/6-31+G**

A	B	C
0.56797	0.06404	0.06080

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.315
C2	0.000	1.285	-0.524
C3	0.000	-1.285	-0.524
C4	0.000	2.562	0.325
C5	0.000	-2.562	0.325
H6	0.879	0.000	0.977
H7	-0.879	0.000	0.977
H8	0.878	1.285	-1.184
H9	-0.878	1.285	-1.184
H10	-0.878	-1.285	-1.184
H11	0.878	-1.285	-1.184
H12	0.000	3.460	-0.303
H13	0.000	-3.460	-0.303
H14	-0.885	2.608	0.971
H15	0.885	2.608	0.971
H16	0.885	-2.608	0.971
H17	-0.885	-2.608	0.971

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5345	1.5345	2.5624	2.5624	1.1001	1.1001	2.1611	2.1611	2.1611	2.1611	3.5150	3.5150	2.8308	2.8308	2.8308	2.8308
C2	1.5345		2.5699	1.5333	3.9397	2.1622	2.1622	1.0989	1.0989	2.7949	2.7949	2.1863	4.7502	2.1832	2.1832	4.2627	4.2627
C3	1.5345	2.5699		3.9397	1.5333	2.1622	2.1622	2.7949	2.7949	1.0989	1.0989	4.7502	2.1863	4.2627	4.2627	2.1832	2.1832
C4	2.5624	1.5333	3.9397		5.1247	2.7863	2.7863	2.1632	2.1632	4.2247	4.2247	1.0955	6.0552	1.0966	1.0966	5.2850	5.2850
C5	2.5624	3.9397	1.5333	5.1247		2.7863	2.7863	4.2247	4.2247	2.1632	2.1632	6.0552	1.0955	5.2850	5.2850	1.0966	1.0966
H6	1.1001	2.1622	2.1622	2.7863	2.7863		1.7576	2.5142	3.0673	3.0673	2.5142	3.7926	3.7926	3.1481	2.6079	2.6079	3.1481
H7	1.1001	2.1622	2.1622	2.7863	2.7863	1.7576		3.0673	2.5142	2.5142	3.0673	3.7926	3.7926	2.6079	3.1481	3.1481	2.6079
H8	2.1611	1.0989	2.7949	2.1632	4.2247	2.5142	3.0673		1.7565	3.1126	2.5697	2.5058	4.9053	3.0826	2.5289	4.4495	4.7860
H9	2.1611	1.0989	2.7949	2.1632	4.2247	3.0673	2.5142	1.7565		2.5697	3.1126	2.5058	4.9053	2.5289	3.0826	4.7860	4.4495
H10	2.1611	2.7949	1.0989	4.2247	2.1632	3.0673	2.5142	3.1126	2.5697		1.7565	4.9053	2.5058	4.4495	4.7860	3.0826	2.5289
H11	2.1611	2.7949	1.0989	4.2247	2.1632	2.5142	3.0673	2.5697	3.1126	1.7565		4.9053	2.5058	4.7860	4.4495	2.5289	3.0826
H12	3.5150	2.1863	4.7502	1.0955	6.0552	3.7926	3.7926	2.5058	2.5058	4.9053	4.9053		6.9203	1.7699	1.7699	6.2632	6.2632
H13	3.5150	4.7502	2.1863	6.0552	1.0955	3.7926	3.7926	4.9053	4.9053	2.5058	2.5058	6.9203		6.2632	6.2632	1.7699	1.7699
H14	2.8308	2.1832	4.2627	1.0966	5.2850	3.1481	2.6079	3.0826	2.5289	4.4495	4.7860	1.7699	6.2632		1.7691	5.5076	5.2157
H15	2.8308	2.1832	4.2627	1.0966	5.2850	2.6079	3.1481	2.5289	3.0826	4.7860	4.4495	1.7699	6.2632	1.7691		5.2157	5.5076
H16	2.8308	4.2627	2.1832	5.2850	1.0966	2.6079	3.1481	4.4495	4.7860	3.0826	2.5289	6.2632	1.7699	5.5076	5.2157		1.7691
H17	2.8308	4.2627	2.1832	5.2850	1.0966	3.1481	2.6079	4.7860	4.4495	2.5289	3.0826	6.2632	1.7699	5.2157	5.5076	1.7691

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.279	C1	C2	H8	109.177
C1	C2	H9	109.177	C1	C3	C5	113.279
C1	C3	H10	109.177	C1	C3	H11	109.177
C2	C1	C3	113.725	C2	C1	H6	109.199
C2	C1	H7	109.199	C2	C4	H12	111.452
C2	C4	H14	111.142	C2	C4	H15	111.142
C3	C1	H6	109.199	C3	C1	H7	109.199
C3	C5	H13	111.452	C3	C5	H16	111.142
C3	C5	H17	111.142	C4	C2	H8	109.425
C4	C2	H9	109.425	C5	C3	H10	109.425
C5	C3	H11	109.425	H6	C1	H7	106.036
H8	C2	H9	106.106	H10	C3	H11	106.106
H12	C4	H14	107.688	H12	C4	H15	107.688
H13	C5	H16	107.688	H13	C5	H17	107.688
H14	C4	H15	107.545	H16	C5	H17	107.545

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.235	-0.006
2	C	-0.105	0.171
3	C	-0.105	0.171
4	C	-0.613	-0.205
5	C	-0.613	-0.205
6	H	0.132	-0.008
7	H	0.132	-0.010
8	H	0.136	-0.041
9	H	0.136	-0.042
10	H	0.136	-0.042
11	H	0.136	-0.041
12	H	0.143	0.049
13	H	0.143	0.049
14	H	0.144	0.040
15	H	0.144	0.040
16	H	0.144	0.040
17	H	0.144	0.040

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	-0.083	0.083
CHELPG
AIM
ESP	0.010	0.000	-0.042	0.043

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.974	0.000	0.000
y	0.000	-36.527	0.000
z	0.000	0.000	-36.094

Traceless
	x	y	z
x	1.337	0.000	0.000
y	0.000	-0.993	0.000
z	0.000	0.000	-0.344

Polar
3z²-r²	-0.688
x²-y²	1.553
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	8.046	0.000	0.000
y	0.000	10.603	0.000
z	0.000	0.000	8.673

<r²> (average value of r²) Å²

<r²>	203.138
(<r²>)^1/2	14.253

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: B3LYP/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 C5H12 (Pentane)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)