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/CEP-121G

	hartrees
Energy at 0K	-33.165181
Energy at 298.15K	-33.175684
Nuclear repulsion energy	95.872091

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3369	3075	41.81
2	A	3281	2994	14.20
3	A	3262	2976	38.44
4	A	3225	2943	137.74
5	A	3222	2940	81.50
6	A	3200	2920	7.72
7	A	3180	2902	4.91
8	A	3147	2872	22.96
9	A	3139	2864	89.76
10	A	3131	2857	37.27
11	A	1808	1650	16.18
12	A	1649	1505	9.12
13	A	1637	1493	6.97
14	A	1635	1492	0.82
15	A	1631	1488	3.72
16	A	1579	1441	2.45
17	A	1552	1416	3.55
18	A	1513	1381	0.47
19	A	1440	1314	0.76
20	A	1431	1305	2.00
21	A	1419	1295	0.79
22	A	1377	1257	0.14
23	A	1305	1191	0.65
24	A	1216	1110	0.77
25	A	1142	1042	6.60
26	A	1126	1027	4.16
27	A	1110	1013	1.68
28	A	1080	985	82.88
29	A	1018	929	1.35
30	A	961	877	5.40
31	A	951	868	1.09
32	A	812	741	1.98
33	A	694	633	13.03
34	A	465	424	1.14
35	A	408	372	0.25
36	A	253	231	0.06
37	A	240	219	0.07
38	A	103	94	0.04
39	A	99	90	0.06

Unscaled Zero Point Vibrational Energy (zpe) 31904.3 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 29112.7 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/CEP-121G

A	B	C
0.61186	0.06950	0.06833

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

Geometric Data calculated at HF/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.501	-0.211	-0.303
C2	1.425	0.340	0.273
C3	0.073	-0.329	0.423
C4	-1.063	0.460	-0.272
C5	-2.444	-0.198	-0.081
H6	3.434	0.321	-0.383
H7	2.478	-1.210	-0.710
H8	1.500	1.345	0.664
H9	0.116	-1.338	0.020
H10	-0.164	-0.423	1.483
H11	-1.088	1.476	0.121
H12	-0.839	0.544	-1.333
H13	-3.223	0.374	-0.580
H14	-2.457	-1.205	-0.491
H15	-2.704	-0.265	0.973

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3391	2.5376	3.6274	4.9503	1.0766	1.0784	2.0883	2.6576	3.2159	3.9887	3.5763	5.7605	5.0606	5.3596
C2	1.3391		1.5165	2.5505	3.9227	2.1127	2.1155	1.0813	2.1435	2.1388	2.7623	2.7837	4.7258	4.2482	4.2318
C3	2.5376	1.5165		1.5478	2.5701	3.5169	2.8008	2.2132	1.0878	1.0903	2.1667	2.1628	3.5156	2.8293	2.8312
C4	3.6274	2.5505	1.5478		1.5413	4.5007	3.9398	2.8692	2.1701	2.1605	1.0893	1.0880	2.1829	2.1829	2.1834
C5	4.9503	3.9227	2.5701	1.5413		5.9084	5.0641	4.3006	2.8044	2.7740	2.1635	2.1664	1.0872	1.0880	1.0881
H6	1.0766	2.1127	3.5169	4.5007	5.9084		1.8340	2.4258	3.7311	4.1208	4.6942	4.3831	6.6597	6.0864	6.3129
H7	1.0784	2.1155	2.8008	3.9398	5.0641	1.8340		3.0614	2.4752	3.5226	4.5409	3.8039	5.9180	4.9398	5.5295
H8	2.0883	1.0813	2.2132	2.8692	4.3006	2.4258	3.0614		3.0872	2.5625	2.6480	3.1789	4.9799	4.8480	4.5125
H9	2.6576	2.1435	1.0878	2.1701	2.8044	3.7311	2.4752	3.0872		1.7487	3.0623	2.5070	3.7997	2.6268	3.1643
H10	3.2159	2.1388	1.0903	2.1605	2.7740	4.1208	3.5226	2.5625	1.7487		2.5124	3.0531	3.7742	3.1254	2.5950
H11	3.9887	2.7623	2.1667	1.0893	2.1635	4.6942	4.5409	2.6480	3.0623	2.5124		1.7451	2.5025	3.0723	2.5232
H12	3.5763	2.7837	2.1628	1.0880	2.1664	4.3831	3.8039	3.1789	2.5070	3.0531	1.7451		2.5055	2.5274	3.0743
H13	5.7605	4.7258	3.5156	2.1829	1.0872	6.6597	5.9180	4.9799	3.7997	3.7742	2.5025	2.5055		1.7575	1.7578
H14	5.0606	4.2482	2.8293	2.1829	1.0880	6.0864	4.9398	4.8480	2.6268	3.1254	3.0723	2.5274	1.7575		1.7581
H15	5.3596	4.2318	2.8312	2.1834	1.0881	6.3129	5.5295	4.5125	3.1643	2.5950	2.5232	3.0743	1.7578	1.7581

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	125.287	C1	C2	H8	118.878
C2	C1	H6	121.610	C2	C1	H7	121.733
C2	C3	C4	112.667	C2	C3	H9	109.685
C2	C3	H10	109.172	C3	C2	H8	115.834
C3	C4	C5	112.605	C3	C4	H11	109.254
C3	C4	H12	109.032	C4	C3	H9	109.613
C4	C3	H10	108.717	C4	C5	H13	111.119
C4	C5	H14	111.071	C4	C5	H15	111.100
C5	C4	H11	109.455	C5	C4	H12	109.765
H6	C1	H7	116.656	H9	C3	H10	106.810
H11	C4	H12	106.544	H13	C5	H14	107.798
H13	C5	H15	107.816	H14	C5	H15	107.779

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.434
2	C	0.095
3	C	-0.364
4	C	-0.196
5	C	-0.460
6	H	0.132
7	H	0.148
8	H	0.144
9	H	0.135
10	H	0.131
11	H	0.121
12	H	0.128
13	H	0.147
14	H	0.137
15	H	0.137

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

	x	y	z	Total
	-0.444	0.088	0.074	0.459
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.445	0.144	-0.681
y	0.144	-33.114	1.343
z	-0.681	1.343	-34.905

Traceless
	x	y	z
x	-0.435	0.144	-0.681
y	0.144	1.561	1.343
z	-0.681	1.343	-1.126

Polar
3z²-r²	-2.251
x²-y²	-1.330
xy	0.144
xz	-0.681
yz	1.343

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

	x	y	z
x	10.564	-0.620	-1.057
y	-0.620	7.494	0.601
z	-1.057	0.601	6.912

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-33.164405
Energy at 298.15K	-33.174984
HF Energy	-33.164405
Nuclear repulsion energy	97.508685

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3369	3074	40.68
2	A	3279	2992	11.42
3	A	3260	2975	40.15
4	A	3236	2953	87.35
5	A	3220	2938	93.28
6	A	3196	2916	37.83
7	A	3182	2904	43.39
8	A	3149	2874	31.13
9	A	3136	2862	77.36
10	A	3130	2856	32.28
11	A	1809	1651	13.88
12	A	1646	1502	4.43
13	A	1638	1495	11.63
14	A	1635	1492	1.14
15	A	1628	1486	4.86
16	A	1579	1441	3.05
17	A	1555	1419	5.88
18	A	1507	1375	3.34
19	A	1481	1351	1.49
20	A	1429	1304	0.46
21	A	1402	1279	0.49
22	A	1368	1248	1.42
23	A	1301	1187	0.45
24	A	1202	1096	5.42
25	A	1158	1057	1.93
26	A	1130	1031	5.43
27	A	1101	1005	1.89
28	A	1080	985	86.10
29	A	998	911	0.91
30	A	968	883	0.55
31	A	921	840	3.64
32	A	833	760	2.75
33	A	692	631	12.57
34	A	466	425	0.53
35	A	415	378	1.33
36	A	312	285	0.16
37	A	227	207	0.09
38	A	118	108	0.03
39	A	94	86	0.06

Unscaled Zero Point Vibrational Energy (zpe) 31923.0 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 29129.7 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/CEP-121G

A	B	C
0.30776	0.09624	0.08284

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

Geometric Data calculated at HF/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.147	-0.563	0.121
C2	1.200	0.224	-0.406
C3	0.077	0.888	0.368
C4	-1.334	0.532	-0.167
C5	-1.717	-0.948	0.032
H6	2.923	-0.996	-0.487
H7	2.172	-0.793	1.174
H8	1.219	0.423	-1.469
H9	0.204	1.969	0.307
H10	0.148	0.622	1.420
H11	-2.063	1.162	0.338
H12	-1.390	0.783	-1.226
H13	-2.719	-1.142	-0.343
H14	-1.030	-1.609	-0.487
H15	-1.700	-1.215	1.087

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3388	2.5403	3.6603	3.8843	1.0767	1.0783	2.0879	3.1969	2.6625	4.5554	4.0167	4.9223	3.3998	4.0196
C2	1.3388		1.5174	2.5643	3.1746	2.1124	2.1153	1.0816	2.1324	2.1449	3.4767	2.7739	4.1512	2.8884	3.5653
C3	2.5403	1.5174		1.5502	2.5891	3.5190	2.8051	2.2123	1.0899	1.0880	2.1579	2.1680	3.5278	2.8627	2.8456
C4	3.6603	2.5643	1.5502		1.5414	4.5342	3.9808	2.8681	2.1582	2.1729	1.0886	1.0897	2.1797	2.1861	2.1810
C5	3.8843	3.1746	2.5891	1.5414		4.6694	4.0565	3.5716	3.5040	2.8049	2.1606	2.1649	1.0874	1.0861	1.0883
H6	1.0767	2.1124	3.5190	4.5342	4.6694		1.8339	2.4251	4.1008	3.7359	5.4959	4.7236	5.6457	4.0003	4.8884
H7	1.0783	2.1153	2.8051	3.9808	4.0565	1.8339		3.0612	3.5004	2.4822	4.7396	4.5751	5.1331	3.6988	3.8960
H8	2.0879	1.0816	2.2123	2.8681	3.5716	2.4251	3.0612		2.5644	3.0876	3.8194	2.6451	4.3848	3.1865	4.2116
H9	3.1969	2.1324	1.0899	2.1582	3.5040	4.1008	3.5004	2.5644		1.7482	2.4071	2.5097	4.3186	3.8680	3.7909
H10	2.6625	2.1449	1.0880	2.1729	2.8049	3.7359	2.4822	3.0876	1.7482		2.5203	3.0642	3.7998	3.1627	2.6260
H11	4.5554	3.4767	2.1579	1.0886	2.1606	5.4959	4.7396	3.8194	2.4071	2.5203		1.7443	2.4912	3.0713	2.5189
H12	4.0167	2.7739	2.1680	1.0897	2.1649	4.7236	4.5751	2.6451	2.5097	3.0642	1.7443		2.5005	2.5297	3.0721
H13	4.9223	4.1512	3.5278	2.1797	1.0874	5.6457	5.1331	4.3848	4.3186	3.7998	2.4912	2.5005		1.7583	1.7581
H14	3.3998	2.8884	2.8627	2.1861	1.0861	4.0003	3.6988	3.1865	3.8680	3.1627	3.0713	2.5297	1.7583		1.7561
H15	4.0196	3.5653	2.8456	2.1810	1.0883	4.8884	3.8960	4.2116	3.7909	2.6260	2.5189	3.0721	1.7581	1.7561

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	125.482	C1	C2	H8	118.846
C2	C1	H6	121.609	C2	C1	H7	121.748
C2	C3	C4	113.417	C2	C3	H9	108.633
C2	C3	H10	109.725	C3	C2	H8	115.671
C3	C4	C5	113.740	C3	C4	H11	108.450
C3	C4	H12	109.177	C4	C3	H9	108.404
C4	C3	H10	109.652	C4	C5	H13	110.841
C4	C5	H14	111.435	C4	C5	H15	110.886
C5	C4	H11	109.261	C5	C4	H12	109.541
H6	C1	H7	116.643	H9	C3	H10	106.781
H11	C4	H12	106.408	H13	C5	H14	107.990
H13	C5	H15	107.809	H14	C5	H15	107.729

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.438
2	C	0.071
3	C	-0.345
4	C	-0.209
5	C	-0.460
6	H	0.132
7	H	0.145
8	H	0.143
9	H	0.143
10	H	0.138
11	H	0.133
12	H	0.120
13	H	0.141
14	H	0.155
15	H	0.132

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

	x	y	z	Total
	-0.380	0.235	-0.051	0.450
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.739	-1.431	-0.331
y	-1.431	-34.781	-0.436
z	-0.331	-0.436	-32.550

Traceless
	x	y	z
x	-1.074	-1.431	-0.331
y	-1.431	-1.136	-0.436
z	-0.331	-0.436	2.210

Polar
3z²-r²	4.420
x²-y²	0.042
xy	-1.431
xz	-0.331
yz	-0.436

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

	x	y	z
x	9.513	-1.429	0.498
y	-1.429	7.746	-0.533
z	0.498	-0.533	7.489

<r²> (average value of r²) Å²

<r²>	129.897
(<r²>)^1/2	11.397

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

using model chemistry: HF/CEP-121G

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/CEP-121G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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