CCCBDB calculation results Page

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

Conformer 1 (C1)

Jump to S1C2

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-196.250100
Energy at 298.15K	-196.260144
Nuclear repulsion energy	168.605027

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3145	16.42
2	A	3068	3050	3.80
3	A	3053	3036	34.84
4	A	3051	3034	25.18
5	A	3042	3024	40.31
6	A	3004	2987	22.51
7	A	2983	2966	6.22
8	A	2964	2947	33.17
9	A	2958	2940	29.82
10	A	2932	2915	20.49
11	A	1671	1662	12.64
12	A	1431	1423	4.50
13	A	1420	1412	6.23
14	A	1416	1407	0.41
15	A	1402	1394	3.04
16	A	1380	1372	0.81
17	A	1346	1338	1.09
18	A	1322	1314	1.94
19	A	1277	1270	0.90
20	A	1268	1260	0.37
21	A	1235	1227	5.00
22	A	1213	1206	0.34
23	A	1151	1145	0.60
24	A	1078	1071	1.02
25	A	1046	1040	1.38
26	A	1002	997	6.03
27	A	989	983	8.89
28	A	934	929	0.66
29	A	891	885	28.37
30	A	866	861	5.80
31	A	843	838	1.37
32	A	732	728	3.19
33	A	626	623	7.66
34	A	422	419	1.29
35	A	375	373	0.11
36	A	251	249	0.02
37	A	223	222	0.06
38	A	104	103	0.03
39	A	95	95	0.06

Unscaled Zero Point Vibrational Energy (zpe) 29113.4 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 28944.5 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 PBEPBE/cc-pVDZ

A	B	C
0.60149	0.06977	0.06868

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.495	-0.223	-0.301
C2	1.418	0.346	0.268
C3	0.073	-0.305	0.435
C4	-1.061	0.446	-0.288
C5	-2.433	-0.199	-0.078
H6	3.449	0.316	-0.398
H7	2.460	-1.255	-0.688
H8	1.498	1.385	0.639
H9	0.117	-1.356	0.075
H10	-0.177	-0.356	1.521
H11	-1.084	1.501	0.066
H12	-0.825	0.494	-1.373
H13	-3.231	0.358	-0.609
H14	-2.449	-1.245	-0.451
H15	-2.705	-0.229	0.999

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3441	2.5322	3.6181	4.9331	1.1004	1.1027	2.1123	2.6603	3.2368	3.9886	3.5617	5.7635	5.0503	5.3597
C2	1.3441		1.5033	2.5427	3.9050	2.1379	2.1358	1.1064	2.1508	2.1462	2.7627	2.7838	4.7314	4.2425	4.2264
C3	2.5322	1.5033		1.5406	2.5607	3.5323	2.8033	2.2204	1.1121	1.1154	2.1763	2.1719	3.5285	2.8334	2.8358
C4	3.6181	2.5427	1.5406		1.5306	4.5136	3.9306	2.8799	2.1836	2.1668	1.1130	1.1119	2.1956	2.1931	2.1937
C5	4.9331	3.9050	2.5607	1.5306		5.9138	5.0429	4.2992	2.8053	2.7694	2.1752	2.1784	1.1087	1.1103	1.1105
H6	1.1004	2.1379	3.5323	4.5136	5.9138		1.8789	2.4544	3.7578	4.1575	4.7080	4.3881	6.6841	6.1014	6.3342
H7	1.1027	2.1358	2.8033	3.9306	5.0429	1.8789		3.1071	2.4654	3.5554	4.5517	3.7844	5.9158	4.9145	5.5293
H8	2.1123	1.1064	2.2204	2.8799	4.2992	2.4544	3.1071		3.1211	2.5720	2.6476	3.2009	4.9987	4.8668	4.5169
H9	2.6603	2.1508	1.1121	2.1836	2.8053	3.7578	2.4654	3.1211		1.7832	3.0993	2.5318	3.8236	2.6220	3.1768
H10	3.2368	2.1462	1.1154	2.1668	2.7694	4.1575	3.5554	2.5720	1.7832		2.5268	3.0853	3.7912	3.1364	2.5842
H11	3.9886	2.7627	2.1763	1.1130	2.1752	4.7080	4.5517	2.6476	3.0993	2.5268		1.7752	2.5250	3.1094	2.5476
H12	3.5617	2.7838	2.1719	1.1119	2.1784	4.3881	3.7844	3.2009	2.5318	3.0853	1.7752		2.5281	2.5517	3.1117
H13	5.7635	4.7314	3.5285	2.1956	1.1087	6.6841	5.9158	4.9987	3.8236	3.7912	2.5250	2.5281		1.7902	1.7907
H14	5.0503	4.2425	2.8334	2.1931	1.1103	6.1014	4.9145	4.8668	2.6220	3.1364	3.1094	2.5517	1.7902		1.7883
H15	5.3597	4.2264	2.8358	2.1937	1.1105	6.3342	5.5293	4.5169	3.1768	2.5842	2.5476	3.1117	1.7907	1.7883

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	125.477	C1	C2	H8	118.754
C2	C1	H6	121.673	C2	C1	H7	121.274
C2	C3	C4	113.293	C2	C3	H9	109.740
C2	C3	H10	109.183	C3	C2	H8	115.762
C3	C4	C5	112.977	C3	C4	H11	109.134
C3	C4	H12	108.857	C4	C3	H9	109.750
C4	C3	H10	108.267	C4	C5	H13	111.590
C4	C5	H14	111.291	C4	C5	H15	111.327
C5	C4	H11	109.727	C5	C4	H12	110.033
H6	C1	H7	117.052	H9	C3	H10	106.361
H11	C4	H12	105.860	H13	C5	H14	107.559
H13	C5	H15	107.591	H14	C5	H15	107.267

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.006
2	C	-0.089
3	C	0.010
4	C	-0.079
5	C	-0.051
6	H	0.023
7	H	0.015
8	H	-0.008
9	H	0.011
10	H	0.031
11	H	0.023
12	H	0.028
13	H	0.029
14	H	0.032
15	H	0.031

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

	x	y	z	Total
	-0.417	0.076	0.077	0.431
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.738	0.140	-0.490
y	0.140	-32.769	0.923
z	-0.490	0.923	-34.187

Traceless
	x	y	z
x	-0.260	0.140	-0.490
y	0.140	1.193	0.923
z	-0.490	0.923	-0.934

Polar
3z²-r²	-1.867
x²-y²	-0.969
xy	0.140
xz	-0.490
yz	0.923

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

	x	y	z
x	11.493	-0.292	-0.914
y	-0.292	7.932	0.572
z	-0.914	0.572	6.890

<r²> (average value of r²) Å²

<r²>	180.789
(<r²>)^1/2	13.446

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-196.249865
Energy at 298.15K	-196.259971
HF Energy	-196.249865
Nuclear repulsion energy	171.919292

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3145	15.60
2	A	3068	3051	3.84
3	A	3055	3037	26.84
4	A	3051	3033	33.30
5	A	3045	3027	27.11
6	A	3000	2982	27.86
7	A	2990	2973	22.86
8	A	2967	2950	21.94
9	A	2956	2938	30.84
10	A	2943	2926	23.60
11	A	1670	1660	10.05
12	A	1430	1421	2.39
13	A	1419	1411	8.66
14	A	1412	1403	0.27
15	A	1399	1391	6.46
16	A	1380	1372	0.68
17	A	1348	1341	5.67
18	A	1315	1307	3.79
19	A	1298	1291	1.36
20	A	1269	1262	1.41
21	A	1234	1227	0.17
22	A	1207	1200	2.60
23	A	1147	1140	0.39
24	A	1067	1061	0.18
25	A	1049	1043	7.19
26	A	994	988	9.54
27	A	977	972	1.83
28	A	916	910	1.11
29	A	890	885	30.77
30	A	855	850	0.59
31	A	848	844	2.54
32	A	752	747	4.48
33	A	625	621	7.38
34	A	423	420	0.33
35	A	375	373	1.56
36	A	294	292	0.20
37	A	217	216	0.14
38	A	122	121	0.02
39	A	89	88	0.05

Unscaled Zero Point Vibrational Energy (zpe) 29127.0 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 28958.0 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 PBEPBE/cc-pVDZ

A	B	C
0.30173	0.09814	0.08390

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.122	0.572	0.117
C2	-1.191	-0.250	-0.398
C3	-0.069	-0.895	0.369
C4	1.333	-0.522	-0.160
C5	1.683	0.957	0.022
H6	-2.918	1.006	-0.507
H7	-2.125	0.835	1.188
H8	-1.226	-0.482	-1.479
H9	-0.183	-2.001	0.307
H10	-0.149	-0.628	1.446
H11	2.087	-1.153	0.357
H12	1.396	-0.793	-1.238
H13	2.689	1.188	-0.382
H14	0.950	1.612	-0.492
H15	1.679	1.241	1.096

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3444	2.5361	3.6342	3.8252	1.1004	1.1026	2.1124	3.2279	2.6637	4.5551	4.0098	4.8759	3.2999	3.9812
C2	1.3444		1.5043	2.5491	3.1448	2.1381	2.1361	1.1068	2.1403	2.1505	3.4827	2.7739	4.1378	2.8386	3.5618
C3	2.5361	1.5043		1.5438	2.5728	3.5352	2.8091	2.2192	1.1137	1.1123	2.1712	2.1769	3.5370	2.8401	2.8539
C4	3.6342	2.5491	1.5438		1.5306	4.5298	3.9510	2.8792	2.1689	2.1875	1.1114	1.1133	2.1938	2.1931	2.1916
C5	3.8252	3.1448	2.5728	1.5306		4.6308	3.9838	3.5761	3.5092	2.8098	2.1749	2.1754	1.1088	1.1093	1.1107
H6	1.1004	2.1381	3.5352	4.5298	4.6308		1.8789	2.4540	4.1458	3.7610	5.5186	4.7310	5.6110	3.9146	4.8734
H7	1.1026	2.1361	2.8091	3.9510	3.9838	1.8789		3.1074	3.5485	2.4715	4.7310	4.5753	5.0756	3.5891	3.8261
H8	2.1124	1.1068	2.2192	2.8792	3.5761	2.4540	3.1074		2.5665	3.1199	3.8468	2.6520	4.3961	3.1775	4.2473
H9	3.2279	2.1403	1.1137	2.1689	3.5092	4.1458	3.5485	2.5665		1.7841	2.4234	2.5182	4.3469	3.8703	3.8207
H10	2.6637	2.1505	1.1123	2.1875	2.8098	3.7610	2.4715	3.1199	1.7841		2.5421	3.1011	3.8333	3.1594	2.6373
H11	4.5551	3.4827	2.1712	1.1114	2.1749	5.5186	4.7310	3.8468	2.4234	2.5421		1.7747	2.5281	3.1084	2.5386
H12	4.0098	2.7739	2.1769	1.1133	2.1754	4.7310	4.5753	2.6520	2.5182	3.1011	1.7747		2.5157	2.5571	3.1084
H13	4.8759	4.1378	3.5370	2.1938	1.1088	5.6110	5.0756	4.3961	4.3469	3.8333	2.5281	2.5157		1.7935	1.7909
H14	3.2999	2.8386	2.8401	2.1931	1.1093	3.9146	3.5891	3.1775	3.8703	3.1594	3.1084	2.5571	1.7935		1.7868
H15	3.9812	3.5618	2.8539	2.1916	1.1107	4.8734	3.8261	4.2473	3.8207	2.6373	2.5386	3.1084	1.7909	1.7868

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	125.716	C1	C2	H8	118.714
C2	C1	H6	121.656	C2	C1	H7	121.288
C2	C3	C4	113.499	C2	C3	H9	108.765
C2	C3	H10	109.638	C3	C2	H8	115.568
C3	C4	C5	113.619	C3	C4	H11	108.622
C3	C4	H12	108.949	C4	C3	H9	108.315
C4	C3	H10	109.826	C4	C5	H13	111.440
C4	C5	H14	111.351	C4	C5	H15	111.147
C5	C4	H11	109.798	C5	C4	H12	109.724
H6	C1	H7	117.055	H9	C3	H10	106.549
H11	C4	H12	105.829	H13	C5	H14	107.915
H13	C5	H15	107.593	H14	C5	H15	107.194

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.003
2	C	-0.086
3	C	0.012
4	C	-0.075
5	C	-0.052
6	H	0.024
7	H	0.016
8	H	-0.009
9	H	0.029
10	H	0.010
11	H	0.017
12	H	0.021
13	H	0.028
14	H	0.038
15	H	0.030

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

	x	y	z	Total
	0.313	-0.237	-0.041	0.395
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.943	-1.072	0.331
y	-1.072	-33.965	0.361
z	0.331	0.361	-32.456

Traceless
	x	y	z
x	-0.733	-1.072	0.331
y	-1.072	-0.765	0.361
z	0.331	0.361	1.498

Polar
3z²-r²	2.997
x²-y²	0.022
xy	-1.072
xz	0.331
yz	0.361

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

	x	y	z
x	10.053	-1.366	-0.195
y	-1.366	8.050	0.437
z	-0.195	0.437	7.889

<r²> (average value of r²) Å²

<r²>	155.354
(<r²>)^1/2	12.464

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

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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