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/6-31G(2df,p)

	hartrees
Energy at 0K	-195.166898
Energy at 298.15K	-195.177398
Nuclear repulsion energy	170.480970

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3366	3048	24.07
2	A	3291	2980	5.42
3	A	3275	2965	32.12
4	A	3230	2925	54.87
5	A	3229	2924	88.86
6	A	3203	2900	13.76
7	A	3183	2882	8.36
8	A	3162	2864	19.03
9	A	3158	2860	60.32
10	A	3146	2849	19.75
11	A	1863	1687	10.15
12	A	1628	1474	3.32
13	A	1616	1463	4.45
14	A	1612	1459	0.28
15	A	1604	1453	3.22
16	A	1574	1425	1.37
17	A	1538	1393	0.80
18	A	1512	1369	0.29
19	A	1439	1303	0.65
20	A	1426	1291	0.31
21	A	1405	1273	7.92
22	A	1370	1240	0.12
23	A	1292	1170	0.28
24	A	1205	1091	0.63
25	A	1144	1036	8.77
26	A	1114	1009	2.02
27	A	1097	993	1.17
28	A	1068	967	41.55
29	A	1011	916	0.23
30	A	952	862	4.51
31	A	937	849	0.06
32	A	797	722	1.55
33	A	697	631	7.29
34	A	465	421	1.61
35	A	408	370	0.09
36	A	265	240	0.02
37	A	247	224	0.08
38	A	110	100	0.02
39	A	106	96	0.05

Unscaled Zero Point Vibrational Energy (zpe) 31872.9 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 28860.9 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/6-31G(2df,p)

A	B	C
0.61769	0.07086	0.06975

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.468	-0.210	-0.305
C2	1.418	0.334	0.270
C3	0.073	-0.321	0.428
C4	-1.050	0.452	-0.273
C5	-2.422	-0.193	-0.082
H6	3.402	0.318	-0.389
H7	2.440	-1.206	-0.713
H8	1.498	1.337	0.663
H9	0.116	-1.337	0.043
H10	-0.164	-0.398	1.489
H11	-1.074	1.472	0.104
H12	-0.823	0.523	-1.334
H13	-3.196	0.374	-0.590
H14	-2.437	-1.205	-0.477
H15	-2.686	-0.246	0.971

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3154	2.5069	3.5804	4.8952	1.0758	1.0773	2.0666	2.6317	3.1906	3.9425	3.5253	5.7010	5.0087	5.3104
C2	1.3154		1.5035	2.5297	3.8912	2.0916	2.0936	1.0804	2.1302	2.1263	2.7442	2.7621	4.6929	4.2176	4.2036
C3	2.5069	1.5035		1.5335	2.5499	3.4867	2.7720	2.1988	1.0871	1.0899	2.1535	2.1495	3.4938	2.8117	2.8138
C4	3.5804	2.5297	1.5335		1.5274	4.4563	3.8885	2.8558	2.1582	2.1480	1.0885	1.0875	2.1700	2.1704	2.1707
C5	4.8952	3.8912	2.5499	1.5274		5.8546	5.0057	4.2733	2.7862	2.7584	2.1504	2.1534	1.0858	1.0869	1.0869
H6	1.0758	2.0916	3.4867	4.4563	5.8546		1.8312	2.4028	3.7047	4.0933	4.6491	4.3346	6.6013	6.0357	6.2643
H7	1.0773	2.0936	2.7720	3.8885	5.0057	1.8312		3.0412	2.4471	3.5041	4.4929	3.7440	5.8538	4.8827	5.4804
H8	2.0666	1.0804	2.1988	2.8558	4.2733	2.4028	3.0412		3.0734	2.5405	2.6356	3.1687	4.9528	4.8221	4.4846
H9	2.6317	2.1302	1.0871	2.1582	2.7862	3.7047	2.4471	3.0734		1.7468	3.0512	2.4968	3.7805	2.6089	3.1471
H10	3.1906	2.1263	1.0899	2.1480	2.7584	4.0933	3.5041	2.5405	1.7468		2.4991	3.0419	3.7568	3.1126	2.5800
H11	3.9425	2.7442	2.1535	1.0885	2.1504	4.6491	4.4929	2.6356	3.0512	2.4991		1.7418	2.4880	3.0604	2.5109
H12	3.5253	2.7621	2.1495	1.0875	2.1534	4.3346	3.7440	3.1687	2.4968	3.0419	1.7418		2.4910	2.5151	3.0624
H13	5.7010	4.6929	3.4938	2.1700	1.0858	6.6013	5.8538	4.9528	3.7805	3.7568	2.4880	2.4910		1.7553	1.7556
H14	5.0087	4.2176	2.8117	2.1704	1.0869	6.0357	4.8827	4.8221	2.6089	3.1126	3.0604	2.5151	1.7553		1.7551
H15	5.3104	4.2036	2.8138	2.1707	1.0869	6.2643	5.4804	4.4846	3.1471	2.5800	2.5109	3.0624	1.7556	1.7551

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	125.447	C1	C2	H8	118.891
C2	C1	H6	121.696	C2	C1	H7	121.776
C2	C3	C4	112.805	C2	C3	H9	109.576
C2	C3	H10	109.106	C3	C2	H8	115.659
C3	C4	C5	112.831	C3	C4	H11	109.264
C3	C4	H12	109.010	C4	C3	H9	109.708
C4	C3	H10	108.747	C4	C5	H13	111.150
C4	C5	H14	111.117	C4	C5	H15	111.142
C5	C4	H11	109.441	C5	C4	H12	109.734
H6	C1	H7	116.528	H9	C3	H10	106.710
H11	C4	H12	106.351	H13	C5	H14	107.779
H13	C5	H15	107.806	H14	C5	H15	107.683

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.367
2	C	-0.046
3	C	-0.252
4	C	-0.224
5	C	-0.411
6	H	0.142
7	H	0.137
8	H	0.130
9	H	0.125
10	H	0.126
11	H	0.119
12	H	0.127
13	H	0.134
14	H	0.131
15	H	0.130

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

	x	y	z	Total
	-0.315	0.085	0.065	0.332
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.760	0.098	-0.580
y	0.098	-32.506	1.135
z	-0.580	1.135	-33.956

Traceless
	x	y	z
x	-0.529	0.098	-0.580
y	0.098	1.352	1.135
z	-0.580	1.135	-0.823

Polar
3z²-r²	-1.646
x²-y²	-1.254
xy	0.098
xz	-0.580
yz	1.135

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

	x	y	z
x	10.197	-0.414	-0.925
y	-0.414	7.154	0.566
z	-0.925	0.566	6.464

<r²> (average value of r²) Å²

<r²>	177.923
(<r²>)^1/2	13.339

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-195.166342
Energy at 298.15K	-195.176927
HF Energy	-195.166342
Nuclear repulsion energy	173.638031

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3367	3048	22.93
2	A	3291	2980	5.06
3	A	3272	2963	31.87
4	A	3243	2936	56.82
5	A	3227	2922	62.29
6	A	3200	2898	33.19
7	A	3189	2887	33.11
8	A	3165	2866	12.38
9	A	3159	2861	58.68
10	A	3149	2851	23.55
11	A	1861	1685	8.23
12	A	1625	1472	1.08
13	A	1617	1465	7.82
14	A	1610	1458	0.51
15	A	1603	1452	4.40
16	A	1574	1425	1.49
17	A	1541	1395	3.95
18	A	1495	1354	3.44
19	A	1475	1336	4.15
20	A	1428	1293	1.12
21	A	1396	1264	0.45
22	A	1359	1231	1.27
23	A	1288	1166	0.44
24	A	1190	1078	6.22
25	A	1143	1035	5.83
26	A	1132	1025	1.66
27	A	1086	984	1.25
28	A	1068	967	43.88
29	A	989	896	0.14
30	A	954	864	0.21
31	A	917	830	2.04
32	A	823	745	2.47
33	A	695	629	6.92
34	A	465	421	0.50
35	A	416	376	1.15
36	A	320	290	0.22
37	A	239	216	0.04
38	A	127	115	0.02
39	A	103	93	0.07

Unscaled Zero Point Vibrational Energy (zpe) 31899.2 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 28884.8 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/6-31G(2df,p)

A	B	C
0.31007	0.09878	0.08470

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.109	-0.566	0.118
C2	1.196	0.229	-0.396
C3	0.076	0.886	0.365
C4	-1.320	0.526	-0.164
C5	-1.693	-0.943	0.027
H6	2.888	-0.997	-0.487
H7	2.119	-0.816	1.165
H8	1.230	0.448	-1.454
H9	0.200	1.966	0.301
H10	0.149	0.624	1.418
H11	-2.052	1.151	0.341
H12	-1.378	0.782	-1.221
H13	-2.689	-1.143	-0.356
H14	-0.998	-1.599	-0.488
H15	-1.681	-1.213	1.080

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3157	2.5103	3.6099	3.8219	1.0759	1.0773	2.0667	3.1765	2.6361	4.5074	3.9710	4.8564	3.3300	3.9639
C2	1.3157		1.5044	2.5435	3.1458	2.0919	2.0938	1.0808	2.1200	2.1311	3.4557	2.7584	4.1203	2.8568	3.5404
C3	2.5103	1.5044		1.5360	2.5671	3.4894	2.7767	2.1980	1.0891	1.0873	2.1453	2.1544	3.5049	2.8382	2.8293
C4	3.6099	2.5435	1.5360		1.5279	4.4867	3.9238	2.8585	2.1448	2.1610	1.0874	1.0887	2.1673	2.1733	2.1686
C5	3.8219	3.1458	2.5671	1.5279		4.6100	3.9802	3.5597	3.4817	2.7896	2.1481	2.1522	1.0860	1.0851	1.0872
H6	1.0759	2.0919	3.4894	4.4867	4.6100		1.8313	2.4027	4.0774	3.7091	5.4504	4.6800	5.5810	3.9325	4.8354
H7	1.0773	2.0938	2.7767	3.9238	3.9802	1.8313		3.0414	3.4887	2.4533	4.6851	4.5252	5.0538	3.6140	3.8218
H8	2.0667	1.0808	2.1980	2.8585	3.5597	2.4027	3.0414		2.5387	3.0735	3.8064	2.6395	4.3701	3.1759	4.2017
H9	3.1765	2.1200	1.0891	2.1448	3.4817	4.0774	3.4887	2.5387		1.7468	2.3955	2.4918	4.2947	3.8426	3.7750
H10	2.6361	2.1311	1.0873	2.1610	2.7896	3.7091	2.4533	3.0735	1.7468		2.5065	3.0527	3.7844	3.1443	2.6147
H11	4.5074	3.4557	2.1453	1.0874	2.1481	5.4504	4.6851	3.8064	2.3955	2.5065		1.7409	2.4806	3.0595	2.5044
H12	3.9710	2.7584	2.1544	1.0887	2.1522	4.6800	4.5252	2.6395	2.4918	3.0527	1.7409		2.4844	2.5197	3.0602
H13	4.8564	4.1203	3.5049	2.1673	1.0860	5.5810	5.0538	4.3701	4.2947	3.7844	2.4806	2.4844		1.7568	1.7558
H14	3.3300	2.8568	2.8382	2.1733	1.0851	3.9325	3.6140	3.1759	3.8426	3.1443	3.0595	2.5197	1.7568		1.7534
H15	3.9639	3.5404	2.8293	2.1686	1.0872	4.8354	3.8218	4.2017	3.7750	2.6147	2.5044	3.0602	1.7558	1.7534

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	125.651	C1	C2	H8	118.853
C2	C1	H6	121.693	C2	C1	H7	121.770
C2	C3	C4	113.554	C2	C3	H9	108.590
C2	C3	H10	109.577	C3	C2	H8	115.496
C3	C4	C5	113.827	C3	C4	H11	108.508
C3	C4	H12	109.146	C4	C3	H9	108.374
C4	C3	H10	109.747	C4	C5	H13	110.884
C4	C5	H14	111.423	C4	C5	H15	110.920
C5	C4	H11	109.285	C5	C4	H12	109.532
H6	C1	H7	116.537	H9	C3	H10	106.761
H11	C4	H12	106.264	H13	C5	H14	108.027
H13	C5	H15	107.795	H14	C5	H15	107.638

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.368
2	C	-0.042
3	C	-0.257
4	C	-0.232
5	C	-0.405
6	H	0.142
7	H	0.137
8	H	0.130
9	H	0.130
10	H	0.125
11	H	0.123
12	H	0.119
13	H	0.131
14	H	0.140
15	H	0.128

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

	x	y	z	Total
	-0.241	0.215	-0.054	0.328
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.879	-1.239	-0.320
y	-1.239	-33.982	-0.452
z	-0.320	-0.452	-32.051

Traceless
	x	y	z
x	-0.862	-1.239	-0.320
y	-1.239	-1.018	-0.452
z	-0.320	-0.452	1.880

Polar
3z²-r²	3.760
x²-y²	0.104
xy	-1.239
xz	-0.320
yz	-0.452

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

	x	y	z
x	9.081	-1.304	0.302
y	-1.304	7.347	-0.448
z	0.302	-0.448	7.153

<r²> (average value of r²) Å²

<r²>	153.593
(<r²>)^1/2	12.393

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

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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