CCCBDB calculation results Page

using model chemistry: B1B95/6-31G*

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 B1B95/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-196.407229
Energy at 298.15K	-196.417486
HF Energy	-196.407229
Nuclear repulsion energy	173.805869

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3102	19.25
2	A	3184	3023	5.06
3	A	3164	3003	31.29
4	A	3161	3001	34.23
5	A	3150	2991	36.78
6	A	3110	2953	28.94
7	A	3100	2943	23.71
8	A	3075	2919	22.60
9	A	3066	2910	30.21
10	A	3053	2898	25.79
11	A	1756	1667	7.76
12	A	1537	1459	3.75
13	A	1530	1453	8.56
14	A	1518	1441	0.41
15	A	1507	1431	6.64
16	A	1475	1400	0.93
17	A	1443	1370	6.25
18	A	1392	1321	3.21
19	A	1373	1304	1.46
20	A	1335	1268	1.44
21	A	1303	1237	0.14
22	A	1273	1208	2.04
23	A	1206	1145	0.42
24	A	1115	1058	2.47
25	A	1093	1038	4.73
26	A	1044	991	10.19
27	A	1024	972	1.75
28	A	951	903	2.70
29	A	945	898	40.28
30	A	893	848	0.42
31	A	882	837	2.09
32	A	781	741	4.17
33	A	648	615	7.94
34	A	435	413	0.41
35	A	388	369	1.67
36	A	296	281	0.18
37	A	231	219	0.07
38	A	123	117	0.02
39	A	91	87	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30459.2 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 28914.9 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 B1B95/6-31G*

A	B	C
0.30469	0.10104	0.08600

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.091	0.565	0.119
C2	-1.176	-0.248	-0.399
C3	-0.065	-0.900	0.362
C4	1.325	-0.517	-0.158
C5	1.647	0.959	0.024
H6	-2.874	1.008	-0.487
H7	-2.094	0.815	1.177
H8	-1.210	-0.468	-1.466
H9	-0.176	-1.989	0.295
H10	-0.145	-0.640	1.423
H11	2.075	-1.125	0.358
H12	1.395	-0.781	-1.220
H13	2.640	1.200	-0.363
H14	0.919	1.589	-0.493
H15	1.626	1.236	1.083

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3292	2.5121	3.5937	3.7600	1.0846	1.0862	2.0872	3.1976	2.6341	4.5017	3.9700	4.7978	3.2380	3.8977
C2	1.3292		1.4963	2.5266	3.0991	2.1134	2.1106	1.0900	2.1250	2.1300	3.4508	2.7514	4.0815	2.7878	3.4993
C3	2.5121	1.4963		1.5324	2.5493	3.5000	2.7790	2.1999	1.0973	1.0957	2.1510	2.1559	3.5001	2.8094	2.8173
C4	3.5937	2.5266	1.5324		1.5212	4.4787	3.9044	2.8528	2.1510	2.1629	1.0949	1.0963	2.1721	2.1701	2.1681
C5	3.7600	3.0991	2.5493	1.5212		4.5498	3.9173	3.5244	3.4769	2.7796	2.1535	2.1540	1.0928	1.0928	1.0942
H6	1.0846	2.1134	3.5000	4.4787	4.5498		1.8472	2.4296	4.1077	3.7161	5.4541	4.6863	5.5184	3.8372	4.7708
H7	1.0862	2.1106	2.7790	3.9044	3.9173	1.8472		3.0675	3.5102	2.4447	4.6704	4.5241	4.9932	3.5309	3.7448
H8	2.0872	1.0900	2.1999	2.8528	3.5244	2.4296	3.0675		2.5467	3.0841	3.8140	2.6359	4.3386	3.1165	4.1763
H9	3.1976	2.1250	1.0973	2.1510	3.4769	4.1077	3.5102	2.5467		1.7591	2.4113	2.4948	4.3052	3.8242	3.7771
H10	2.6341	2.1300	1.0957	2.1629	2.7796	3.7161	2.4447	3.0841	1.7591		2.5096	3.0627	3.7861	3.1263	2.6019
H11	4.5017	3.4508	2.1510	1.0949	2.1535	5.4541	4.6704	3.8140	2.4113	2.5096		1.7517	2.4993	3.0700	2.5101
H12	3.9700	2.7514	2.1559	1.0963	2.1540	4.6863	4.5241	2.6359	2.4948	3.0627	1.7517		2.4917	2.5244	3.0697
H13	4.7978	4.0815	3.5001	2.1721	1.0928	5.5184	4.9932	4.3386	4.3052	3.7861	2.4993	2.4917		1.7690	1.7666
H14	3.2380	2.7878	2.8094	2.1701	1.0928	3.8372	3.5309	3.1165	3.8242	3.1263	3.0700	2.5244	1.7690		1.7627
H15	3.8977	3.4993	2.8173	2.1681	1.0942	4.7708	3.7448	4.1763	3.7771	2.6019	2.5101	3.0697	1.7666	1.7627

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	125.415	C1	C2	H8	118.924
C2	C1	H6	121.893	C2	C1	H7	121.479
C2	C3	C4	113.065	C2	C3	H9	109.064
C2	C3	H10	109.552	C3	C2	H8	115.659
C3	C4	C5	113.197	C3	C4	H11	108.768
C3	C4	H12	109.068	C4	C3	H9	108.635
C4	C3	H10	109.647	C4	C5	H13	111.337
C4	C5	H14	111.173	C4	C5	H15	110.933
C5	C4	H11	109.731	C5	C4	H12	109.682
H6	C1	H7	116.627	H9	C3	H10	106.672
H11	C4	H12	106.148	H13	C5	H14	108.066
H13	C5	H15	107.754	H14	C5	H15	107.410

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.371
2	C	-0.071
3	C	-0.343
4	C	-0.305
5	C	-0.486
6	H	0.156
7	H	0.152
8	H	0.147
9	H	0.165
10	H	0.157
11	H	0.157
12	H	0.154
13	H	0.160
14	H	0.170
15	H	0.157

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

	x	y	z	Total
	0.250	-0.209	-0.052	0.330
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.281	-1.201	0.342
y	-1.201	-33.409	0.408
z	0.342	0.408	-31.671

Traceless
	x	y	z
x	-0.741	-1.201	0.342
y	-1.201	-0.933	0.408
z	0.342	0.408	1.674

Polar
3z²-r²	3.347
x²-y²	0.128
xy	-1.201
xz	0.342
yz	0.408

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

	x	y	z
x	8.972	-1.400	-0.199
y	-1.400	7.181	0.447
z	-0.199	0.447	7.171

<r²> (average value of r²) Å²

<r²>	151.632
(<r²>)^1/2	12.314

	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: B1B95/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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