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/LANL2DZ

	hartrees
Energy at 0K	-195.083779
Energy at 298.15K	-195.094273
Nuclear repulsion energy	169.626790

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3426	3083	42.17
2	A	3337	3003	16.45
3	A	3320	2987	38.43
4	A	3277	2949	143.02
5	A	3272	2945	80.36
6	A	3254	2928	7.40
7	A	3235	2911	5.39
8	A	3202	2881	29.10
9	A	3193	2873	87.41
10	A	3186	2867	36.96
11	A	1836	1653	17.95
12	A	1657	1491	11.74
13	A	1647	1482	8.48
14	A	1646	1481	2.65
15	A	1642	1477	3.72
16	A	1596	1436	3.87
17	A	1565	1409	5.66
18	A	1523	1371	0.68
19	A	1454	1309	0.38
20	A	1444	1300	0.97
21	A	1434	1290	0.12
22	A	1387	1249	0.19
23	A	1316	1184	1.00
24	A	1227	1104	0.83
25	A	1157	1041	5.43
26	A	1137	1023	1.97
27	A	1122	1010	1.70
28	A	1102	991	94.99
29	A	1026	923	1.52
30	A	970	873	7.07
31	A	960	864	1.94
32	A	820	738	2.89
33	A	701	631	15.35
34	A	469	422	1.16
35	A	413	371	0.31
36	A	257	232	0.07
37	A	245	220	0.13
38	A	107	96	0.04
39	A	99	89	0.08

Unscaled Zero Point Vibrational Energy (zpe) 32328.5 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 29092.4 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/LANL2DZ

A	B	C
0.61758	0.06992	0.06869

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.497	-0.206	-0.300
C2	1.419	0.335	0.272
C3	0.072	-0.334	0.415
C4	-1.061	0.463	-0.266
C5	-2.437	-0.196	-0.081
H6	3.425	0.331	-0.372
H7	2.482	-1.199	-0.713
H8	1.488	1.336	0.668
H9	0.113	-1.336	0.000
H10	-0.163	-0.439	1.472
H11	-1.085	1.471	0.139
H12	-0.840	0.560	-1.325
H13	-3.215	0.378	-0.572
H14	-2.448	-1.198	-0.501
H15	-2.693	-0.274	0.971

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3345	2.5311	3.6197	4.9381	1.0744	1.0757	2.0812	2.6551	3.2045	3.9785	3.5729	5.7479	5.0474	5.3438
C2	1.3345		1.5105	2.5404	3.9079	2.1065	2.1103	1.0786	2.1378	2.1313	2.7522	2.7747	4.7103	4.2308	4.2155
C3	2.5311	1.5105		1.5433	2.5610	3.5073	2.7984	2.2034	1.0851	1.0877	2.1609	2.1577	3.5052	2.8173	2.8213
C4	3.6197	2.5404	1.5433		1.5370	4.4885	3.9388	2.8510	2.1637	2.1541	1.0868	1.0854	2.1776	2.1766	2.1771
C5	4.9381	3.9079	2.5610	1.5370		5.8921	5.0598	4.2789	2.7935	2.7640	2.1578	2.1606	1.0850	1.0857	1.0858
H6	1.0744	2.1065	3.5073	4.4885	5.8921		1.8288	2.4172	3.7261	4.1065	4.6791	4.3754	6.6429	6.0699	6.2927
H7	1.0757	2.1103	2.7984	3.9388	5.0598	1.8288		3.0531	2.4784	3.5142	4.5362	3.8082	5.9135	4.9353	5.5208
H8	2.0812	1.0786	2.2034	2.8510	4.2789	2.4172	3.0531		3.0777	2.5536	2.6293	3.1604	4.9567	4.8245	4.4904
H9	2.6551	2.1378	1.0851	2.1637	2.7935	3.7261	2.4784	3.0777		1.7453	3.0541	2.5007	3.7867	2.6131	3.1532
H10	3.2045	2.1313	1.0877	2.1541	2.7640	4.1065	3.5142	2.5536	1.7453		2.5042	3.0455	3.7629	3.1127	2.5845
H11	3.9785	2.7522	2.1609	1.0868	2.1578	4.6791	4.5362	2.6293	3.0541	2.5042		1.7417	2.4977	3.0643	2.5148
H12	3.5729	2.7747	2.1577	1.0854	2.1606	4.3754	3.8082	3.1604	2.5007	3.0455	1.7417		2.4985	2.5209	3.0662
H13	5.7479	4.7103	3.5052	2.1776	1.0850	6.6429	5.9135	4.9567	3.7867	3.7629	2.4977	2.4985		1.7542	1.7546
H14	5.0474	4.2308	2.8173	2.1766	1.0857	6.0699	4.9353	4.8245	2.6131	3.1127	3.0643	2.5209	1.7542		1.7547
H15	5.3438	4.2155	2.8213	2.1771	1.0858	6.2927	5.5208	4.4904	3.1532	2.5845	2.5148	3.0662	1.7546	1.7547

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	125.553	C1	C2	H8	118.808
C2	C1	H6	121.589	C2	C1	H7	121.862
C2	C3	C4	112.580	C2	C3	H9	109.811
C2	C3	H10	109.141	C3	C2	H8	115.638
C3	C4	C5	112.489	C3	C4	H11	109.264
C3	C4	H12	109.090	C4	C3	H9	109.583
C4	C3	H10	108.678	C4	C5	H13	111.138
C4	C5	H14	111.013	C4	C5	H15	111.043
C5	C4	H11	109.456	C5	C4	H12	109.758
H6	C1	H7	116.549	H9	C3	H10	106.877
H11	C4	H12	106.610	H13	C5	H14	107.827
H13	C5	H15	107.855	H14	C5	H15	107.814

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.515
2	C	-0.035
3	C	-0.336
4	C	-0.253
5	C	-0.556
6	H	0.186
7	H	0.181
8	H	0.180
9	H	0.159
10	H	0.158
11	H	0.150
12	H	0.167
13	H	0.179
14	H	0.167
15	H	0.165

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

	x	y	z	Total
	-0.463	0.091	0.069	0.477
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.447	0.171	-0.757
y	0.171	-32.959	1.377
z	-0.757	1.377	-34.831

Traceless
	x	y	z
x	-0.552	0.171	-0.757
y	0.171	1.680	1.377
z	-0.757	1.377	-1.128

Polar
3z²-r²	-2.256
x²-y²	-1.488
xy	0.171
xz	-0.757
yz	1.377

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

	x	y	z
x	9.877	-0.619	-1.095
y	-0.619	6.772	0.607
z	-1.095	0.607	6.149

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-195.082960
Energy at 298.15K	-195.093527
HF Energy	-195.082960
Nuclear repulsion energy	172.692050

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3425	3082	40.88
2	A	3335	3001	13.46
3	A	3318	2986	39.64
4	A	3286	2957	87.34
5	A	3269	2942	94.44
6	A	3250	2925	37.68
7	A	3235	2912	37.70
8	A	3203	2883	37.28
9	A	3191	2871	86.79
10	A	3185	2866	28.89
11	A	1837	1653	15.85
12	A	1654	1489	5.92
13	A	1648	1483	14.20
14	A	1646	1481	1.98
15	A	1639	1474	5.85
16	A	1596	1437	4.51
17	A	1567	1410	7.43
18	A	1519	1367	1.53
19	A	1492	1343	0.65
20	A	1444	1300	0.38
21	A	1413	1272	0.40
22	A	1378	1240	1.73
23	A	1312	1181	0.64
24	A	1212	1091	5.44
25	A	1169	1052	2.05
26	A	1147	1033	1.52
27	A	1113	1002	2.46
28	A	1102	991	98.34
29	A	1008	907	1.15
30	A	978	880	0.83
31	A	928	835	4.28
32	A	841	757	3.83
33	A	698	628	14.88
34	A	472	425	0.65
35	A	418	376	1.68
36	A	316	285	0.14
37	A	231	208	0.11
38	A	122	110	0.03
39	A	92	83	0.08

Unscaled Zero Point Vibrational Energy (zpe) 32345.2 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 29107.4 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/LANL2DZ

A	B	C
0.31111	0.09649	0.08322

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.148	-0.555	0.119
C2	1.194	0.217	-0.404
C3	0.076	0.883	0.366
C4	-1.330	0.531	-0.169
C5	-1.716	-0.943	0.036
H6	2.919	-0.988	-0.491
H7	2.186	-0.778	1.171
H8	1.202	0.406	-1.466
H9	0.208	1.961	0.306
H10	0.143	0.616	1.416
H11	-2.058	1.163	0.329
H12	-1.381	0.776	-1.227
H13	-2.714	-1.138	-0.344
H14	-1.027	-1.607	-0.474
H15	-1.705	-1.202	1.091

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3343	2.5341	3.6546	3.8839	1.0744	1.0757	2.0811	3.1827	2.6596	4.5486	4.0044	4.9179	3.3967	4.0260
C2	1.3343		1.5116	2.5538	3.1632	2.1063	2.1103	1.0789	2.1248	2.1388	3.4653	2.7602	4.1360	2.8749	3.5570
C3	2.5341	1.5116		1.5452	2.5797	3.5096	2.8030	2.2026	1.0874	1.0853	2.1531	2.1617	3.5170	2.8499	2.8363
C4	3.6546	2.5538	1.5452		1.5373	4.5235	3.9835	2.8470	2.1528	2.1659	1.0860	1.0870	2.1745	2.1800	2.1748
C5	3.8839	3.1632	2.5797	1.5373		4.6650	4.0669	3.5479	3.4935	2.7917	2.1544	2.1593	1.0852	1.0838	1.0860
H6	1.0744	2.1063	3.5096	4.5235	4.6650		1.8287	2.4168	4.0841	3.7304	5.4841	4.7054	5.6364	3.9946	4.8922
H7	1.0757	2.1103	2.8030	3.9835	4.0669	1.8287		3.0531	3.4873	2.4852	4.7426	4.5701	5.1410	3.7038	3.9152
H8	2.0811	1.0789	2.2026	2.8470	3.5479	2.4168	3.0531		2.5581	3.0775	3.7978	2.6198	4.3553	3.1625	4.1918
H9	3.1827	2.1248	1.0874	2.1528	3.4935	4.0841	3.4873	2.5581		1.7449	2.4022	2.5052	4.3076	3.8547	3.7786
H10	2.6596	2.1388	1.0853	2.1659	2.7917	3.7304	2.4852	3.0775	1.7449		2.5158	3.0554	3.7864	3.1441	2.6133
H11	4.5486	3.4653	2.1531	1.0860	2.1544	5.4841	4.7426	3.7978	2.4022	2.5158		1.7407	2.4856	3.0630	2.5100
H12	4.0044	2.7602	2.1617	1.0870	2.1593	4.7054	4.5701	2.6198	2.5052	3.0554	1.7407		2.4933	2.5235	3.0640
H13	4.9179	4.1360	3.5170	2.1745	1.0852	5.6364	5.1410	4.3553	4.3076	3.7864	2.4856	2.4933		1.7550	1.7548
H14	3.3967	2.8749	2.8499	2.1800	1.0838	3.9946	3.7038	3.1625	3.8547	3.1441	3.0630	2.5235	1.7550		1.7528
H15	4.0260	3.5570	2.8363	2.1748	1.0860	4.8922	3.9152	4.1918	3.7786	2.6133	2.5100	3.0640	1.7548	1.7528

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	125.743	C1	C2	H8	118.787
C2	C1	H6	121.585	C2	C1	H7	121.880
C2	C3	C4	113.319	C2	C3	H9	108.573
C2	C3	H10	109.801	C3	C2	H8	115.468
C3	C4	C5	113.628	C3	C4	H11	108.572
C3	C4	H12	109.181	C4	C3	H9	108.464
C4	C3	H10	109.611	C4	C5	H13	110.849
C4	C5	H14	111.378	C4	C5	H15	110.831
C5	C4	H11	109.211	C5	C4	H12	109.536
H6	C1	H7	116.535	H9	C3	H10	106.855
H11	C4	H12	106.460	H13	C5	H14	108.022
H13	C5	H15	107.848	H14	C5	H15	107.769

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.508
2	C	-0.034
3	C	-0.352
4	C	-0.273
5	C	-0.549
6	H	0.186
7	H	0.181
8	H	0.179
9	H	0.175
10	H	0.158
11	H	0.167
12	H	0.150
13	H	0.172
14	H	0.186
15	H	0.163

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

	x	y	z	Total
	-0.404	0.247	-0.045	0.476
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.737	-1.539	-0.300
y	-1.539	-34.757	-0.439
z	-0.300	-0.439	-32.376

Traceless
	x	y	z
x	-1.171	-1.539	-0.300
y	-1.539	-1.200	-0.439
z	-0.300	-0.439	2.371

Polar
3z²-r²	4.742
x²-y²	0.019
xy	-1.539
xz	-0.300
yz	-0.439

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

	x	y	z
x	8.766	-1.499	0.528
y	-1.499	7.040	-0.510
z	0.528	-0.510	6.788

<r²> (average value of r²) Å²

<r²>	156.161
(<r²>)^1/2	12.496

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

using model chemistry: HF/LANL2DZ

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/LANL2DZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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