CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C1	¹A
1	2	yes	C1	¹A

Conformer 1 (C1)

Jump to S1C2

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-195.419390
Energy at 298.15K	-195.429659
Nuclear repulsion energy	169.839839

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3094	16.83
2	A	3176	3016	3.81
3	A	3165	3005	24.19
4	A	3147	2988	44.38
5	A	3144	2986	29.14
6	A	3120	2963	3.26
7	A	3100	2943	4.64
8	A	3074	2919	26.44
9	A	3067	2912	22.79
10	A	3053	2899	12.67
11	A	1735	1647	9.30
12	A	1571	1492	9.00
13	A	1568	1489	10.28
14	A	1554	1476	3.80
15	A	1538	1460	4.25
16	A	1507	1432	2.18
17	A	1462	1388	7.24
18	A	1399	1328	1.28
19	A	1376	1307	0.56
20	A	1362	1294	0.08
21	A	1342	1275	0.23
22	A	1313	1247	0.19
23	A	1228	1166	1.19
24	A	1143	1085	4.33
25	A	1078	1023	9.84
26	A	1054	1001	7.57
27	A	1050	998	2.92
28	A	979	930	58.61
29	A	967	918	0.89
30	A	913	867	9.79
31	A	906	860	3.18
32	A	770	732	5.34
33	A	658	625	12.57
34	A	451	428	1.13
35	A	391	372	0.24
36	A	255	243	0.05
37	A	240	228	0.21
38	A	105	100	0.01
39	A	91	86	0.09

Unscaled Zero Point Vibrational Energy (zpe) 30654.6 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 29109.6 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 mPW1PW91/3-21G*

A	B	C
0.59012	0.07115	0.07034

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.454	-0.225	-0.320
C2	1.415	0.345	0.284
C3	0.070	-0.305	0.470
C4	-1.037	0.444	-0.304
C5	-2.416	-0.195	-0.085
H6	3.399	0.292	-0.447
H7	2.396	-1.237	-0.710
H8	1.502	1.363	0.662
H9	0.109	-1.347	0.129
H10	-0.194	-0.313	1.537
H11	-1.057	1.492	0.022
H12	-0.784	0.440	-1.370
H13	-3.192	0.341	-0.641
H14	-2.413	-1.238	-0.421
H15	-2.683	-0.180	0.977

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3300	2.5120	3.5539	4.8751	1.0847	1.0862	2.0957	2.6376	3.2352	3.9231	3.4677	5.6827	4.9718	5.2977
C2	1.3300		1.5048	2.5228	3.8859	2.1147	2.1106	1.0893	2.1427	2.1430	2.7376	2.7528	4.6983	4.2016	4.1886
C3	2.5120	1.5048		1.5444	2.5496	3.5034	2.7697	2.2062	1.0968	1.0994	2.1682	2.1610	3.5059	2.7982	2.8020
C4	3.5539	2.5228	1.5444		1.5358	4.4401	3.8443	2.8669	2.1700	2.1615	1.0974	1.0960	2.1837	2.1767	2.1774
C5	4.8751	3.8859	2.5496	1.5358		5.8459	4.9632	4.2815	2.7834	2.7532	2.1688	2.1723	1.0948	1.0956	1.0958
H6	1.0847	2.1147	3.5034	4.4401	5.8459		1.8474	2.4440	3.7200	4.1483	4.6382	4.2857	6.5934	6.0096	6.2634
H7	1.0862	2.1106	2.7697	3.8443	4.9632	1.8474		3.0730	2.4388	3.5514	4.4623	3.6555	5.8072	4.8179	5.4553
H8	2.0957	1.0893	2.2062	2.8669	4.2815	2.4440	3.0730		3.0928	2.5399	2.6409	3.1944	4.9768	4.8229	4.4708
H9	2.6376	2.1427	1.0968	2.1700	2.7834	3.7200	2.4388	3.0928		1.7724	3.0711	2.4977	3.7866	2.5836	3.1422
H10	3.2352	2.1430	1.0994	2.1615	2.7532	4.1483	3.5514	2.5399	1.7724		2.5099	3.0605	3.7624	3.1001	2.5539
H11	3.9231	2.7376	2.1682	1.0974	2.1688	4.6382	4.4623	2.6409	3.0711	2.5099		1.7664	2.5139	3.0801	2.5202
H12	3.4677	2.7528	2.1610	1.0960	2.1723	4.2857	3.6555	3.1944	2.4977	3.0605	1.7664		2.5181	2.5240	3.0827
H13	5.6827	4.6983	3.5059	2.1837	1.0948	6.5934	5.8072	4.9768	3.7866	3.7624	2.5139	2.5181		1.7745	1.7749
H14	4.9718	4.2016	2.7982	2.1767	1.0956	6.0096	4.8179	4.8229	2.5836	3.1001	3.0801	2.5240	1.7745		1.7742
H15	5.2977	4.1886	2.8020	2.1774	1.0958	6.2634	5.4553	4.4708	3.1422	2.5539	2.5202	3.0827	1.7749	1.7742

picture of 1-pentene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.668	C1	C2	H8	119.721
C2	C1	H6	121.941	C2	C1	H7	121.416
C2	C3	C4	111.646	C2	C3	H9	109.897
C2	C3	H10	109.765	C3	C2	H8	115.595
C3	C4	C5	111.728	C3	C4	H11	109.146
C3	C4	H12	108.661	C4	C3	H9	109.319
C4	C3	H10	108.510	C4	C5	H13	111.110
C4	C5	H14	110.506	C4	C5	H15	110.554
C5	C4	H11	109.783	C5	C4	H12	110.130
H6	C1	H7	116.643	H9	C3	H10	107.607
H11	C4	H12	107.280	H13	C5	H14	108.215
H13	C5	H15	108.240	H14	C5	H15	108.115

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.429
2	C	-0.182
3	C	-0.478
4	C	-0.431
5	C	-0.625
6	H	0.209
7	H	0.204
8	H	0.211
9	H	0.219
10	H	0.225
11	H	0.214
12	H	0.225
13	H	0.214
14	H	0.212
15	H	0.211

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

	x	y	z	Total
	-0.342	0.072	0.034	0.351
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.979	0.252	-0.794
y	0.252	-32.124	1.162
z	-0.794	1.162	-33.980

Traceless
	x	y	z
x	0.073	0.252	-0.794
y	0.252	1.355	1.162
z	-0.794	1.162	-1.428

Polar
3z²-r²	-2.857
x²-y²	-0.855
xy	0.252
xz	-0.794
yz	1.162

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

	x	y	z
x	9.667	-0.332	-1.023
y	-0.332	6.728	0.688
z	-1.023	0.688	5.791

<r²> (average value of r²) Å²

<r²>	177.221
(<r²>)^1/2	13.312

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-195.419790
Energy at 298.15K	-195.430157
HF Energy	-195.419790
Nuclear repulsion energy	173.801373

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	3093	15.81
2	A	3175	3015	3.54
3	A	3162	3002	23.19
4	A	3155	2996	26.17
5	A	3142	2984	33.10
6	A	3114	2957	14.96
7	A	3103	2947	15.08
8	A	3070	2915	12.45
9	A	3069	2914	29.31
10	A	3056	2902	19.80
11	A	1733	1646	7.51
12	A	1573	1494	5.77
13	A	1566	1487	12.28
14	A	1550	1472	3.70
15	A	1537	1459	9.25
16	A	1506	1431	3.03
17	A	1461	1388	11.76
18	A	1409	1338	0.83
19	A	1386	1316	1.23
20	A	1366	1297	0.60
21	A	1327	1260	1.17
22	A	1301	1235	2.42
23	A	1224	1162	0.99
24	A	1131	1074	4.97
25	A	1086	1031	5.59
26	A	1058	1005	8.99
27	A	1050	997	2.47
28	A	980	931	66.56
29	A	946	898	1.38
30	A	917	871	1.49
31	A	881	837	3.22
32	A	796	756	6.64
33	A	661	628	11.79
34	A	445	423	0.58
35	A	401	381	3.06
36	A	307	292	0.17
37	A	230	218	0.23
38	A	128	122	0.02
39	A	92	87	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30675.7 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 29129.6 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 mPW1PW91/3-21G*

A	B	C
0.29423	0.10390	0.08733

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.054	0.579	0.113
C2	-1.171	-0.278	-0.394
C3	-0.054	-0.923	0.381
C4	1.331	-0.514	-0.172
C5	1.598	0.985	0.021
H6	-2.837	1.022	-0.493
H7	-2.028	0.865	1.161
H8	-1.222	-0.543	-1.449
H9	-0.154	-2.015	0.322
H10	-0.122	-0.638	1.438
H11	2.106	-1.099	0.336
H12	1.378	-0.767	-1.239
H13	2.565	1.272	-0.404
H14	0.812	1.575	-0.461
H15	1.603	1.235	1.088

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3303	2.5149	3.5679	3.6751	1.0848	1.0861	2.0962	3.2222	2.6396	4.4913	3.9267	4.6989	3.0882	3.8408
C2	1.3303		1.5047	2.5227	3.0711	2.1149	2.1108	1.0897	2.1370	2.1418	3.4569	2.7301	4.0445	2.7148	3.4899
C3	2.5149	1.5047		1.5460	2.5486	3.5054	2.7745	2.2039	1.0989	1.0970	2.1681	2.1682	3.5059	2.7743	2.8110
C4	3.5679	2.5227	1.5460		1.5344	4.4529	3.8672	2.8543	2.1684	2.1723	1.0966	1.0976	2.1833	2.1715	2.1728
C5	3.6751	3.0711	2.5486	1.5344		4.4642	3.8023	3.5279	3.4870	2.7568	2.1680	2.1685	1.0948	1.0943	1.0960
H6	1.0848	2.1149	3.5054	4.4529	4.4642		1.8476	2.4442	4.1335	3.7221	5.4425	4.6393	5.4079	3.6908	4.7174
H7	1.0861	2.1108	2.7745	3.8672	3.8023	1.8476		3.0734	3.5369	2.4427	4.6505	4.4746	4.8689	3.3467	3.6502
H8	2.0962	1.0897	2.2039	2.8543	3.5279	2.4442	3.0734		2.5384	3.0914	3.8175	2.6181	4.3273	3.0986	4.1928
H9	3.2222	2.1370	1.0989	2.1684	3.4870	4.1335	3.5369	2.5384		1.7731	2.4391	2.5188	4.3273	3.7995	3.7736
H10	2.6396	2.1418	1.0970	2.1723	2.7568	3.7221	2.4427	3.0914	1.7731		2.5285	3.0719	3.7767	3.0624	2.5707
H11	4.4913	3.4569	2.1681	1.0966	2.1680	5.4425	4.6505	3.8175	2.4391	2.5285		1.7670	2.5260	3.0758	2.5035
H12	3.9267	2.7301	2.1682	1.0976	2.1685	4.6393	4.4746	2.6181	2.5188	3.0719	1.7670		2.5020	2.5315	3.0777
H13	4.6989	4.0445	3.5059	2.1833	1.0948	5.4079	4.8689	4.3273	4.3273	3.7767	2.5260	2.5020		1.7793	1.7757
H14	3.0882	2.7148	2.7743	2.1715	1.0943	3.6908	3.3467	3.0986	3.7995	3.0624	3.0758	2.5315	1.7793		1.7718
H15	3.8408	3.4899	2.8110	2.1728	1.0960	4.7174	3.6502	4.1928	3.7736	2.5707	2.5035	3.0777	1.7757	1.7718

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	124.901	C1	C2	H8	119.711
C2	C1	H6	121.926	C2	C1	H7	121.415
C2	C3	C4	111.556	C2	C3	H9	109.334
C2	C3	H10	109.822	C3	C2	H8	115.381
C3	C4	C5	111.660	C3	C4	H11	109.075
C3	C4	H12	109.020	C4	C3	H9	108.967
C4	C3	H10	109.376	C4	C5	H13	111.178
C4	C5	H14	110.274	C4	C5	H15	110.277
C5	C4	H11	109.862	C5	C4	H12	109.842
H6	C1	H7	116.658	H9	C3	H10	107.701
H11	C4	H12	107.274	H13	C5	H14	108.744
H13	C5	H15	108.294	H14	C5	H15	107.987

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.428
2	C	-0.179
3	C	-0.481
4	C	-0.437
5	C	-0.621
6	H	0.209
7	H	0.205
8	H	0.212
9	H	0.228
10	H	0.219
11	H	0.217
12	H	0.213
13	H	0.209
14	H	0.226
15	H	0.207

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

	x	y	z	Total
	0.214	-0.161	-0.049	0.272
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.530	-1.432	0.443
y	-1.432	-33.567	0.563
z	0.443	0.563	-31.805

Traceless
	x	y	z
x	-0.844	-1.432	0.443
y	-1.432	-0.899	0.563
z	0.443	0.563	1.744

Polar
3z²-r²	3.488
x²-y²	0.037
xy	-1.432
xz	0.443
yz	0.563

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

	x	y	z
x	8.330	-1.448	-0.143
y	-1.448	6.810	0.512
z	-0.143	0.512	6.726

<r²> (average value of r²) Å²

<r²>	150.006
(<r²>)^1/2	12.248

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

	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: mPW1PW91/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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