CCCBDB calculation results Page

using model chemistry: B1B95/3-21G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at B1B95/3-21G

Rotational Constants (cm^-1) from geometry optimized at B1B95/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-195.340071
Energy at 298.15K	-195.350443
HF Energy	-195.340071
Nuclear repulsion energy	174.329590

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3119	16.54
2	A	3177	3040	3.02
3	A	3165	3028	22.57
4	A	3158	3021	28.29
5	A	3147	3011	33.89
6	A	3118	2983	14.05
7	A	3108	2973	16.55
8	A	3073	2940	30.56
9	A	3073	2940	9.34
10	A	3061	2928	20.40
11	A	1735	1660	6.94
12	A	1571	1503	6.19
13	A	1564	1496	11.26
14	A	1547	1480	3.63
15	A	1534	1468	9.55
16	A	1505	1440	2.83
17	A	1461	1398	11.27
18	A	1404	1343	0.86
19	A	1381	1321	1.18
20	A	1362	1303	0.72
21	A	1322	1264	1.17
22	A	1296	1240	2.51
23	A	1220	1167	0.85
24	A	1129	1080	4.54
25	A	1082	1036	5.45
26	A	1056	1010	9.06
27	A	1047	1002	2.07
28	A	981	938	63.42
29	A	945	904	1.41
30	A	914	875	1.41
31	A	881	843	3.01
32	A	795	761	6.21
33	A	661	632	11.63
34	A	443	424	0.54
35	A	401	383	2.86
36	A	302	289	0.17
37	A	240	230	0.13
38	A	128	122	0.04
39	A	86	82	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30665.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 29338.0 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 B1B95/3-21G

A	B	C
0.29230	0.10572	0.08840

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.035	0.579	0.113
C2	-1.164	-0.286	-0.393
C3	-0.048	-0.930	0.381
C4	1.330	-0.509	-0.173
C5	1.571	0.992	0.020
H6	-2.815	1.027	-0.490
H7	-2.000	0.868	1.158
H8	-1.219	-0.557	-1.445
H9	-0.142	-2.022	0.322
H10	-0.117	-0.645	1.437
H11	2.113	-1.082	0.335
H12	1.379	-0.761	-1.238
H13	2.528	1.299	-0.407
H14	0.772	1.564	-0.457
H15	1.574	1.240	1.086

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3281	2.5093	3.5481	3.6300	1.0833	1.0847	2.0940	3.2230	2.6317	4.4735	3.9081	4.6486	3.0283	3.7949
C2	1.3281		1.5029	2.5137	3.0465	2.1124	2.1067	1.0881	2.1365	2.1379	3.4496	2.7211	4.0181	2.6787	3.4655
C3	2.5093	1.5029		1.5442	2.5388	3.4996	2.7656	2.2016	1.0968	1.0954	2.1670	2.1651	3.4972	2.7566	2.7995
C4	3.5481	2.5137	1.5442		1.5324	4.4324	3.8420	2.8496	2.1680	2.1687	1.0946	1.0957	2.1818	2.1664	2.1687
C5	3.6300	3.0465	2.5388	1.5324		4.4155	3.7500	3.5110	3.4792	2.7447	2.1667	2.1660	1.0929	1.0928	1.0942
H6	1.0833	2.1124	3.4996	4.4324	4.4155		1.8452	2.4436	4.1349	3.7128	5.4237	4.6204	5.3510	3.6269	4.6678
H7	1.0847	2.1067	2.7656	3.8420	3.7500	1.8452		3.0690	3.5355	2.4314	4.6261	4.4513	4.8110	3.2829	3.5939
H8	2.0940	1.0881	2.2016	2.8496	3.5110	2.4436	3.0690		2.5353	3.0866	3.8138	2.6139	4.3084	3.0722	4.1753
H9	3.2230	2.1365	1.0968	2.1680	3.4792	4.1349	3.5355	2.5353		1.7715	2.4431	2.5173	4.3232	3.7817	3.7637
H10	2.6317	2.1379	1.0954	2.1687	2.7447	3.7128	2.4314	3.0866	1.7715		2.5258	3.0668	3.7653	3.0424	2.5562
H11	4.4735	3.4496	2.1670	1.0946	2.1667	5.4237	4.6261	3.8138	2.4431	2.5258		1.7650	2.5285	3.0710	2.4997
H12	3.9081	2.7211	2.1651	1.0957	2.1660	4.6204	4.4513	2.6139	2.5173	3.0668	1.7650		2.5009	2.5271	3.0728
H13	4.6486	4.0181	3.4972	2.1818	1.0929	5.3510	4.8110	4.3084	4.3232	3.7653	2.5285	2.5009		1.7773	1.7734
H14	3.0283	2.6787	2.7566	2.1664	1.0928	3.6269	3.2829	3.0722	3.7817	3.0424	3.0710	2.5271	1.7773		1.7688
H15	3.7949	3.4655	2.7995	2.1687	1.0942	4.6678	3.5939	4.1753	3.7637	2.5562	2.4997	3.0728	1.7734	1.7688

picture of 1-pentene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.735	C1	C2	H8	119.825
C2	C1	H6	122.010	C2	C1	H7	121.322
C2	C3	C4	111.162	C2	C3	H9	109.551
C2	C3	H10	109.738	C3	C2	H8	115.428
C3	C4	C5	111.222	C3	C4	H11	109.228
C3	C4	H12	109.012	C4	C3	H9	109.180
C4	C3	H10	109.316	C4	C5	H13	111.322
C4	C5	H14	110.105	C4	C5	H15	110.198
C5	C4	H11	110.018	C5	C4	H12	109.898
H6	C1	H7	116.668	H9	C3	H10	107.827
H11	C4	H12	107.375	H13	C5	H14	108.819
H13	C5	H15	108.357	H14	C5	H15	107.953

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.409
2	C	-0.178
3	C	-0.466
4	C	-0.427
5	C	-0.600
6	H	0.202
7	H	0.198
8	H	0.205
9	H	0.222
10	H	0.212
11	H	0.211
12	H	0.207
13	H	0.203
14	H	0.219
15	H	0.201

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

	x	y	z	Total
	0.204	-0.157	-0.051	0.262
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.515	-1.406	0.450
y	-1.406	-33.529	0.559
z	0.450	0.559	-31.850

Traceless
	x	y	z
x	-0.826	-1.406	0.450
y	-1.406	-0.846	0.559
z	0.450	0.559	1.672

Polar
3z²-r²	3.344
x²-y²	0.014
xy	-1.406
xz	0.450
yz	0.559

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

	x	y	z
x	8.291	-1.430	-0.126
y	-1.430	6.836	0.515
z	-0.126	0.515	6.728

<r²> (average value of r²) Å²

<r²>	148.556
(<r²>)^1/2	12.188

	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 CH2CHCH2CH2CH3 (1-pentene)

using model chemistry: B1B95/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CH₂CHCH₂CH₂CH₃ (1-pentene)