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 HF/Def2TZVPP

	hartrees
Energy at 0K	-195.218000
Energy at 298.15K	-195.228509
HF Energy	-195.218000
Nuclear repulsion energy	170.711191

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3356	3042	22.58
2	A	3280	2973	4.34
3	A	3267	2961	31.74
4	A	3215	2914	65.00
5	A	3214	2913	94.89
6	A	3191	2892	8.11
7	A	3171	2874	12.07
8	A	3154	2859	24.19
9	A	3150	2855	55.91
10	A	3140	2846	15.67
11	A	1842	1670	16.63
12	A	1627	1474	6.29
13	A	1614	1463	5.62
14	A	1610	1460	0.38
15	A	1605	1455	4.04
16	A	1575	1427	1.80
17	A	1538	1394	1.43
18	A	1512	1370	0.17
19	A	1439	1304	0.62
20	A	1426	1293	0.75
21	A	1409	1277	5.17
22	A	1371	1243	0.09
23	A	1294	1173	0.27
24	A	1207	1094	0.94
25	A	1138	1032	10.26
26	A	1113	1009	2.71
27	A	1100	997	0.90
28	A	1066	966	58.83
29	A	1011	917	0.24
30	A	953	864	5.23
31	A	941	852	0.06
32	A	801	726	1.61
33	A	696	631	10.70
34	A	467	423	1.59
35	A	410	371	0.19
36	A	265	240	0.02
37	A	247	224	0.09
38	A	110	99	0.04
39	A	107	97	0.06

Unscaled Zero Point Vibrational Energy (zpe) 31813.9 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 28836.1 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 HF/Def2TZVPP

A	B	C
0.62308	0.07097	0.06980

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.466	-0.209	-0.302
C2	1.414	0.334	0.270
C3	0.073	-0.322	0.423
C4	-1.049	0.450	-0.274
C5	-2.418	-0.192	-0.079
H6	3.397	0.320	-0.382
H7	2.438	-1.203	-0.711
H8	1.496	1.334	0.663
H9	0.117	-1.334	0.035
H10	-0.162	-0.401	1.481
H11	-1.071	1.469	0.104
H12	-0.826	0.521	-1.333
H13	-3.191	0.374	-0.584
H14	-2.435	-1.202	-0.474
H15	-2.679	-0.245	0.973

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3149	2.5034	3.5771	4.8891	1.0737	1.0753	2.0625	2.6272	3.1821	3.9360	3.5263	5.6944	5.0041	5.3007
C2	1.3149		1.5007	2.5254	3.8832	2.0878	2.0909	1.0781	2.1263	2.1192	2.7371	2.7610	4.6838	4.2104	4.1927
C3	2.5034	1.5007		1.5303	2.5438	3.4803	2.7666	2.1971	1.0847	1.0873	2.1489	2.1452	3.4859	2.8050	2.8071
C4	3.5771	2.5254	1.5303		1.5242	4.4499	3.8842	2.8529	2.1543	2.1431	1.0861	1.0850	2.1654	2.1658	2.1663
C5	4.8891	3.8832	2.5438	1.5242		5.8453	4.9999	4.2658	2.7821	2.7504	2.1458	2.1485	1.0836	1.0846	1.0847
H6	1.0737	2.0878	3.4803	4.4499	5.8453		1.8299	2.3949	3.6979	4.0818	4.6391	4.3337	6.5917	6.0285	6.2508
H7	1.0753	2.0909	2.7666	3.8842	4.9999	1.8299		3.0352	2.4418	3.4941	4.4849	3.7433	5.8473	4.8789	5.4710
H8	2.0625	1.0781	2.1971	2.8529	4.2658	2.3949	3.0352		3.0690	2.5355	2.6310	3.1687	4.9444	4.8146	4.4741
H9	2.6272	2.1263	1.0847	2.1543	2.7821	3.6979	2.4418	3.0690		1.7438	3.0451	2.4905	3.7741	2.6055	3.1432
H10	3.1821	2.1192	1.0873	2.1431	2.7504	4.0818	3.4941	2.5355	1.7438		2.4940	3.0352	3.7471	3.1037	2.5722
H11	3.9360	2.7371	2.1489	1.0861	2.1458	4.6391	4.4849	2.6310	3.0451	2.4940		1.7387	2.4828	3.0539	2.5053
H12	3.5263	2.7610	2.1452	1.0850	2.1485	4.3337	3.7433	3.1687	2.4905	3.0352	1.7387		2.4855	2.5090	3.0558
H13	5.6944	4.6838	3.4859	2.1654	1.0836	6.5917	5.8473	4.9444	3.7741	3.7471	2.4828	2.4855		1.7515	1.7519
H14	5.0041	4.2104	2.8050	2.1658	1.0846	6.0285	4.8789	4.8146	2.6055	3.1037	3.0539	2.5090	1.7515		1.7519
H15	5.3007	4.1927	2.8071	2.1663	1.0847	6.2508	5.4710	4.4741	3.1432	2.5722	2.5053	3.0558	1.7519	1.7519

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	125.388	C1	C2	H8	118.726
C2	C1	H6	121.539	C2	C1	H7	121.713
C2	C3	C4	112.852	C2	C3	H9	109.603
C2	C3	H10	108.886	C3	C2	H8	115.884
C3	C4	C5	112.775	C3	C4	H11	109.261
C3	C4	H12	109.030	C4	C3	H9	109.766
C4	C3	H10	108.738	C4	C5	H13	111.142
C4	C5	H14	111.116	C4	C5	H15	111.148
C5	C4	H11	109.436	C5	C4	H12	109.713
H6	C1	H7	116.747	H9	C3	H10	106.807
H11	C4	H12	106.424	H13	C5	H14	107.762
H13	C5	H15	107.792	H14	C5	H15	107.716

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.162
2	C	-0.130
3	C	0.007
4	C	-0.018
5	C	-0.185
6	H	0.069
7	H	0.051
8	H	0.063
9	H	0.041
10	H	0.043
11	H	0.027
12	H	0.037
13	H	0.061
14	H	0.048
15	H	0.047

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

	x	y	z	Total
	-0.406	0.077	0.070	0.419
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.343	0.052	-0.638
y	0.052	-32.953	1.291
z	-0.638	1.291	-34.602

Traceless
	x	y	z
x	-0.566	0.052	-0.638
y	0.052	1.519	1.291
z	-0.638	1.291	-0.953

Polar
3z²-r²	-1.907
x²-y²	-1.390
xy	0.052
xz	-0.638
yz	1.291

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

	x	y	z
x	11.214	-0.486	-0.797
y	-0.486	7.912	0.358
z	-0.797	0.358	7.532

<r²> (average value of r²) Å²

<r²>	178.012
(<r²>)^1/2	13.342

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-195.217043
Energy at 298.15K	-195.227623
HF Energy	-195.217043
Nuclear repulsion energy	173.720388

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3355	3041	21.87
2	A	3279	2972	4.08
3	A	3263	2958	31.58
4	A	3227	2925	62.99
5	A	3211	2910	70.86
6	A	3189	2891	31.36
7	A	3176	2879	37.15
8	A	3157	2861	15.19
9	A	3151	2856	55.02
10	A	3142	2848	20.73
11	A	1842	1670	14.10
12	A	1624	1472	2.06
13	A	1616	1465	10.20
14	A	1609	1459	0.86
15	A	1604	1454	5.24
16	A	1574	1427	2.11
17	A	1540	1396	4.19
18	A	1497	1357	2.82
19	A	1476	1338	3.22
20	A	1428	1295	0.50
21	A	1398	1267	0.63
22	A	1360	1233	1.18
23	A	1290	1169	0.43
24	A	1191	1080	6.38
25	A	1140	1033	4.91
26	A	1130	1025	4.13
27	A	1091	989	1.32
28	A	1066	966	60.55
29	A	990	897	0.10
30	A	957	868	0.36
31	A	916	830	3.15
32	A	824	747	2.45
33	A	692	627	10.07
34	A	468	424	0.56
35	A	414	375	1.13
36	A	320	290	0.21
37	A	237	214	0.02
38	A	125	113	0.02
39	A	100	91	0.05

Unscaled Zero Point Vibrational Energy (zpe) 31834.8 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 28855.1 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 HF/Def2TZVPP

A	B	C
0.31476	0.09782	0.08434

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.117	0.572	0.118
C2	-1.210	-0.225	-0.394
C3	-0.088	-0.873	0.365
C4	1.314	-0.529	-0.163
C5	1.725	0.928	0.023
H6	-2.894	0.999	-0.486
H7	-2.116	0.826	1.162
H8	-1.260	-0.449	-1.447
H9	-0.218	-1.949	0.302
H10	-0.159	-0.614	1.416
H11	2.031	-1.162	0.349
H12	1.376	-0.796	-1.214
H13	2.728	1.100	-0.349
H14	1.058	1.600	-0.499
H15	1.712	1.204	1.072

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3114	2.5032	3.6148	3.8593	1.0728	1.0742	2.0554	3.1617	2.6321	4.5023	3.9807	4.8956	3.3937	3.9963
C2	1.3114		1.5018	2.5531	3.1804	2.0839	2.0844	1.0775	2.1075	2.1293	3.4550	2.7721	4.1545	2.9126	3.5676
C3	2.5032	1.5018		1.5374	2.5783	3.4790	2.7626	2.1994	1.0860	1.0847	2.1391	2.1547	3.5114	2.8596	2.8378
C4	3.6148	2.5531	1.5374		1.5257	4.4893	3.9189	2.8782	2.1402	2.1615	1.0846	1.0864	2.1647	2.1714	2.1651
C5	3.8593	3.1804	2.5783	1.5257		4.6476	4.0072	3.6010	3.4832	2.8055	2.1381	2.1509	1.0834	1.0813	1.0848
H6	1.0728	2.0839	3.4790	4.4893	4.6476		1.8305	2.3852	4.0586	3.7019	5.4434	4.6889	5.6247	3.9978	4.8671
H7	1.0742	2.0844	2.7626	3.9189	4.0072	1.8305		3.0267	3.4701	2.4432	4.6705	4.5240	5.0811	3.6648	3.8475
H8	2.0554	1.0775	2.1994	2.8782	3.6010	2.3852	3.0267		2.5286	3.0720	3.8168	2.6690	4.4167	3.2359	4.2322
H9	3.1617	2.1075	1.0860	2.1402	3.4832	4.0586	3.4701	2.5286		1.7398	2.3836	2.4834	4.2892	3.8560	3.7764
H10	2.6321	2.1293	1.0847	2.1615	2.8055	3.7019	2.4432	3.0720	1.7398		2.4975	3.0508	3.7934	3.1712	2.6319
H11	4.5023	3.4550	2.1391	1.0846	2.1381	5.4434	4.6705	3.8168	2.3836	2.4975		1.7340	2.4677	3.0496	2.4950
H12	3.9807	2.7721	2.1547	1.0864	2.1509	4.6889	4.5240	2.6690	2.4834	3.0508	1.7340		2.4840	2.5211	3.0563
H13	4.8956	4.1545	3.5114	2.1647	1.0834	5.6247	5.0811	4.4167	4.2892	3.7934	2.4677	2.4840		1.7498	1.7501
H14	3.3937	2.9126	2.8596	2.1714	1.0813	3.9978	3.6648	3.2359	3.8560	3.1712	3.0496	2.5211	1.7498		1.7476
H15	3.9963	3.5676	2.8378	2.1651	1.0848	4.8671	3.8475	4.2322	3.7764	2.6319	2.4950	3.0563	1.7501	1.7476

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	125.563	C1	C2	H8	118.393
C2	C1	H6	121.537	C2	C1	H7	121.473
C2	C3	C4	114.287	C2	C3	H9	107.983
C2	C3	H10	109.773	C3	C2	H8	116.044
C3	C4	C5	114.641	C3	C4	H11	108.091
C3	C4	H12	109.204	C4	C3	H9	108.095
C4	C3	H10	109.838	C4	C5	H13	110.990
C4	C5	H14	111.662	C4	C5	H15	110.940
C5	C4	H11	108.811	C5	C4	H12	109.717
H6	C1	H7	116.990	H9	C3	H10	106.547
H11	C4	H12	106.011	H13	C5	H14	107.866
H13	C5	H15	107.634	H14	C5	H15	107.573

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.161
2	C	-0.135
3	C	-0.001
4	C	-0.032
5	C	-0.186
6	H	0.071
7	H	0.052
8	H	0.065
9	H	0.054
10	H	0.044
11	H	0.042
12	H	0.025
13	H	0.060
14	H	0.058
15	H	0.044

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

	x	y	z	Total
	0.352	-0.241	-0.031	0.427
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.511	-1.398	0.291
y	-1.398	-34.589	0.466
z	0.291	0.466	-32.423

Traceless
	x	y	z
x	-1.005	-1.398	0.291
y	-1.398	-1.122	0.466
z	0.291	0.466	2.127

Polar
3z²-r²	4.253
x²-y²	0.078
xy	-1.398
xz	0.291
yz	0.466

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

	x	y	z
x	10.146	-1.052	-0.417
y	-1.052	8.399	0.388
z	-0.417	0.388	7.811

<r²> (average value of r²) Å²

<r²>	154.416
(<r²>)^1/2	12.426

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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