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 wB97X-D/TZVP

	hartrees
Energy at 0K	-196.536914
Energy at 298.15K	-196.547123
HF Energy	-196.536914
Nuclear repulsion energy	170.333830

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3100	15.98
2	A	3161	3019	4.13
3	A	3151	3009	26.28
4	A	3129	2988	37.04
5	A	3124	2983	58.39
6	A	3097	2958	15.94
7	A	3077	2939	4.97
8	A	3053	2916	35.76
9	A	3049	2912	32.62
10	A	3035	2898	16.16
11	A	1739	1661	15.51
12	A	1510	1442	9.75
13	A	1507	1439	8.58
14	A	1497	1430	0.88
15	A	1489	1422	4.52
16	A	1464	1398	1.65
17	A	1419	1355	4.05
18	A	1396	1333	0.41
19	A	1344	1283	0.71
20	A	1332	1272	0.11
21	A	1307	1248	1.10
22	A	1277	1220	0.20
23	A	1207	1152	0.45
24	A	1128	1077	0.81
25	A	1071	1023	3.05
26	A	1046	999	5.94
27	A	1032	986	6.40
28	A	967	924	1.19
29	A	962	919	55.15
30	A	901	860	6.59
31	A	883	843	0.76
32	A	748	715	2.36
33	A	652	622	11.00
34	A	447	427	1.21
35	A	392	374	0.23
36	A	246	235	0.05
37	A	232	221	0.09
38	A	102	98	0.05
39	A	85	82	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30251.9 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 28890.6 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 wB97X-D/TZVP

A	B	C
0.61027	0.07113	0.07002

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.465	-0.222	-0.302
C2	1.411	0.344	0.266
C3	0.071	-0.306	0.439
C4	-1.048	0.448	-0.284
C5	-2.414	-0.199	-0.080
H6	3.408	0.303	-0.404
H7	2.426	-1.236	-0.689
H8	1.493	1.364	0.637
H9	0.115	-1.337	0.075
H10	-0.169	-0.355	1.507
H11	-1.075	1.482	0.073
H12	-0.815	0.494	-1.351
H13	-3.196	0.354	-0.602
H14	-2.421	-1.225	-0.457
H15	-2.676	-0.233	0.980

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3248	2.5072	3.5765	4.8836	1.0837	1.0857	2.0841	2.6286	3.1981	3.9466	3.5173	5.6982	4.9898	5.2984
C2	1.3248		1.4986	2.5218	3.8779	2.1070	2.1069	1.0885	2.1310	2.1266	2.7406	2.7554	4.6877	4.2025	4.1882
C3	2.5072	1.4986		1.5309	2.5405	3.4947	2.7715	2.2018	1.0940	1.0959	2.1550	2.1515	3.4919	2.8027	2.8009
C4	3.5765	2.5218	1.5309		1.5247	4.4599	3.8820	2.8538	2.1603	2.1505	1.0943	1.0933	2.1733	2.1704	2.1707
C5	4.8836	3.8779	2.5405	1.5247		5.8518	4.9868	4.2679	2.7767	2.7529	2.1543	2.1570	1.0915	1.0927	1.0927
H6	1.0837	2.1070	3.4947	4.4599	5.8518		1.8471	2.4245	3.7097	4.1081	4.6597	4.3320	6.6070	6.0254	6.2620
H7	1.0857	2.1069	2.7715	3.8820	4.9868	1.8471		3.0641	2.4366	3.5115	4.4972	3.7332	5.8434	4.8523	5.4610
H8	2.0841	1.0885	2.2018	2.8538	4.2679	2.4245	3.0641		3.0836	2.5438	2.6316	3.1682	4.9537	4.8178	4.4769
H9	2.6286	2.1310	1.0940	2.1603	2.7767	3.7097	2.4366	3.0836		1.7589	3.0596	2.5002	3.7788	2.5929	3.1345
H10	3.1981	2.1266	1.0959	2.1505	2.7529	4.1081	3.5115	2.5438	1.7589		2.5002	3.0506	3.7566	3.1115	2.5642
H11	3.9466	2.7406	2.1550	1.0943	2.1543	4.6597	4.4972	2.6316	3.0596	2.5002		1.7528	2.4951	3.0687	2.5153
H12	3.5173	2.7554	2.1515	1.0933	2.1570	4.3320	3.7332	3.1682	2.5002	3.0506	1.7528		2.5001	2.5162	3.0705
H13	5.6982	4.6877	3.4919	2.1733	1.0915	6.6070	5.8434	4.9537	3.7788	3.7566	2.4951	2.5001		1.7650	1.7662
H14	4.9898	4.2025	2.8027	2.1704	1.0927	6.0254	4.8523	4.8178	2.5929	3.1115	3.0687	2.5162	1.7650		1.7650
H15	5.2984	4.1882	2.8009	2.1707	1.0927	6.2620	5.4610	4.4769	3.1345	2.5642	2.5153	3.0705	1.7662	1.7650

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	125.129	C1	C2	H8	119.118
C2	C1	H6	121.724	C2	C1	H7	121.546
C2	C3	C4	112.685	C2	C3	H9	109.570
C2	C3	H10	109.115	C3	C2	H8	115.750
C3	C4	C5	112.486	C3	C4	H11	109.220
C3	C4	H12	109.002	C4	C3	H9	109.650
C4	C3	H10	108.776	C4	C5	H13	111.262
C4	C5	H14	110.965	C4	C5	H15	110.982
C5	C4	H11	109.593	C5	C4	H12	109.858
H6	C1	H7	116.730	H9	C3	H10	106.871
H11	C4	H12	106.500	H13	C5	H14	107.823
H13	C5	H15	107.924	H14	C5	H15	107.732

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.304
2	C	-0.088
3	C	-0.245
4	C	-0.202
5	C	-0.361
6	H	0.120
7	H	0.123
8	H	0.134
9	H	0.117
10	H	0.123
11	H	0.113
12	H	0.117
13	H	0.128
14	H	0.113
15	H	0.112

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

	x	y	z	Total
	-0.406	0.085	0.061	0.419
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.852	0.117	-0.602
y	0.117	-32.647	1.184
z	-0.602	1.184	-34.377

Traceless
	x	y	z
x	-0.340	0.117	-0.602
y	0.117	1.468	1.184
z	-0.602	1.184	-1.128

Polar
3z²-r²	-2.256
x²-y²	-1.206
xy	0.117
xz	-0.602
yz	1.184

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

	x	y	z
x	11.322	-0.462	-0.832
y	-0.462	8.132	0.422
z	-0.832	0.422	7.585

<r²> (average value of r²) Å²

<r²>	177.682
(<r²>)^1/2	13.330

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-196.537042
Energy at 298.15K	-196.547318
HF Energy	-196.537042
Nuclear repulsion energy	173.880221

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3099	15.36
2	A	3158	3016	3.27
3	A	3147	3006	27.85
4	A	3139	2998	38.26
5	A	3128	2987	42.29
6	A	3096	2957	24.23
7	A	3087	2948	25.02
8	A	3055	2917	22.74
9	A	3053	2915	28.94
10	A	3042	2905	25.15
11	A	1737	1659	12.95
12	A	1512	1444	5.51
13	A	1505	1437	13.10
14	A	1500	1432	1.30
15	A	1491	1424	6.20
16	A	1458	1393	2.35
17	A	1428	1364	7.40
18	A	1384	1321	1.40
19	A	1369	1307	0.42
20	A	1335	1275	0.76
21	A	1300	1242	0.70
22	A	1273	1216	1.53
23	A	1202	1148	0.25
24	A	1111	1061	4.15
25	A	1086	1037	2.98
26	A	1046	999	10.68
27	A	1025	979	1.76
28	A	961	918	54.28
29	A	943	900	1.09
30	A	896	855	0.66
31	A	877	837	3.33
32	A	784	749	3.83
33	A	653	624	10.54
34	A	446	426	0.42
35	A	400	382	1.53
36	A	295	282	0.22
37	A	217	208	0.04
38	A	111	106	0.04
39	A	84	80	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30288.6 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 28925.6 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 wB97X-D/TZVP

A	B	C
0.30348	0.10145	0.08615

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.086	0.571	0.120
C2	-1.183	-0.247	-0.398
C3	-0.071	-0.901	0.363
C4	1.322	-0.520	-0.160
C5	1.655	0.956	0.024
H6	-2.864	1.017	-0.488
H7	-2.079	0.822	1.176
H8	-1.225	-0.467	-1.463
H9	-0.188	-1.987	0.291
H10	-0.150	-0.643	1.424
H11	2.067	-1.129	0.359
H12	1.394	-0.785	-1.220
H13	2.657	1.184	-0.346
H14	0.945	1.591	-0.509
H15	1.616	1.234	1.081

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3233	2.5071	3.5892	3.7622	1.0833	1.0851	2.0789	3.1895	2.6306	4.4934	3.9680	4.8046	3.2590	3.8818
C2	1.3233		1.4981	2.5316	3.1120	2.1046	2.1024	1.0883	2.1196	2.1312	3.4518	2.7587	4.0984	2.8142	3.4953
C3	2.5071	1.4981		1.5358	2.5580	3.4933	2.7681	2.2033	1.0947	1.0945	2.1497	2.1598	3.5055	2.8283	2.8139
C4	3.5892	2.5316	1.5358		1.5246	4.4711	3.8927	2.8616	2.1533	2.1660	1.0931	1.0948	2.1725	2.1722	2.1683
C5	3.7622	3.1120	2.5580	1.5246		4.5483	3.9103	3.5403	3.4832	2.7888	2.1516	2.1561	1.0915	1.0912	1.0931
H6	1.0833	2.1046	3.4933	4.4711	4.5483		1.8493	2.4160	4.0976	3.7112	5.4435	4.6813	5.5245	3.8516	4.7515
H7	1.0851	2.1024	2.7681	3.8927	3.9103	1.8493		3.0578	3.4997	2.4350	4.6541	4.5151	4.9873	3.5459	3.7196
H8	2.0789	1.0883	2.2033	2.8616	3.5403	2.4160	3.0578		2.5423	3.0852	3.8204	2.6500	4.3637	3.1389	4.1755
H9	3.1895	2.1196	1.0947	2.1533	3.4832	4.0976	3.4997	2.5423		1.7577	2.4136	2.4963	4.3075	3.8370	3.7752
H10	2.6306	2.1312	1.0945	2.1660	2.7888	3.7112	2.4350	3.0852	1.7577		2.5068	3.0650	3.7881	3.1503	2.6003
H11	4.4934	3.4518	2.1497	1.0931	2.1516	5.4435	4.6541	3.8204	2.4136	2.5068		1.7503	2.4890	3.0670	2.5110
H12	3.9680	2.7587	2.1598	1.0948	2.1561	4.6813	4.5151	2.6500	2.4963	3.0650	1.7503		2.4972	2.5203	3.0689
H13	4.8046	4.0984	3.5055	2.1725	1.0915	5.5245	4.9873	4.3637	4.3075	3.7881	2.4890	2.4972		1.7666	1.7663
H14	3.2590	2.8142	2.8283	2.1722	1.0912	3.8516	3.5459	3.1389	3.8370	3.1503	3.0670	2.5203	1.7666		1.7619
H15	3.8818	3.4953	2.8139	2.1683	1.0931	4.7515	3.7196	4.1755	3.7752	2.6003	2.5110	3.0689	1.7663	1.7619

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	125.285	C1	C2	H8	118.779
C2	C1	H6	121.660	C2	C1	H7	121.291
C2	C3	C4	113.108	C2	C3	H9	108.672
C2	C3	H10	109.596	C3	C2	H8	115.930
C3	C4	C5	113.404	C3	C4	H11	108.538
C3	C4	H12	109.230	C4	C3	H9	108.722
C4	C3	H10	109.729	C4	C5	H13	111.204
C4	C5	H14	111.193	C4	C5	H15	110.777
C5	C4	H11	109.452	C5	C4	H12	109.703
H6	C1	H7	117.048	H9	C3	H10	106.808
H11	C4	H12	106.261	H13	C5	H14	108.069
H13	C5	H15	107.908	H14	C5	H15	107.538

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.293
2	C	-0.114
3	C	-0.251
4	C	-0.203
5	C	-0.372
6	H	0.119
7	H	0.123
8	H	0.133
9	H	0.136
10	H	0.126
11	H	0.123
12	H	0.113
13	H	0.123
14	H	0.131
15	H	0.107

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

	x	y	z	Total
	0.352	-0.227	-0.041	0.421
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.137	-1.348	0.352
y	-1.348	-34.187	0.405
z	0.352	0.405	-32.193

Traceless
	x	y	z
x	-0.947	-1.348	0.352
y	-1.348	-1.022	0.405
z	0.352	0.405	1.969

Polar
3z²-r²	3.938
x²-y²	0.050
xy	-1.348
xz	0.352
yz	0.405

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

	x	y	z
x	10.165	-1.136	-0.359
y	-1.136	8.510	0.411
z	-0.359	0.411	8.042

<r²> (average value of r²) Å²

<r²>	151.811
(<r²>)^1/2	12.321

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

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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