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 B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-196.612404
Energy at 298.15K	-196.622607
Nuclear repulsion energy	169.993090

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3101	18.80
2	A	3128	3023	5.60
3	A	3114	3010	27.97
4	A	3086	2983	39.17
5	A	3082	2979	59.88
6	A	3052	2950	16.88
7	A	3033	2932	13.28
8	A	3022	2921	36.12
9	A	3016	2915	21.82
10	A	2992	2892	18.47
11	A	1708	1651	14.41
12	A	1511	1461	6.49
13	A	1501	1451	6.39
14	A	1496	1446	0.61
15	A	1484	1434	3.22
16	A	1458	1409	1.33
17	A	1415	1367	1.81
18	A	1382	1336	1.07
19	A	1335	1291	0.63
20	A	1325	1281	0.24
21	A	1304	1261	2.65
22	A	1270	1228	0.10
23	A	1200	1160	0.31
24	A	1115	1078	0.50
25	A	1053	1018	6.87
26	A	1037	1002	6.43
27	A	1028	993	4.34
28	A	953	921	0.39
29	A	950	919	40.44
30	A	890	860	6.83
31	A	878	849	0.21
32	A	751	726	2.49
33	A	646	624	9.33
34	A	438	423	1.41
35	A	384	371	0.17
36	A	248	239	0.03
37	A	230	222	0.07
38	A	104	101	0.04
39	A	97	94	0.06

Unscaled Zero Point Vibrational Energy (zpe) 29960.5 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 28959.8 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 B3LYP/cc-pVTZ

A	B	C
0.61599	0.07051	0.06938

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.479	-0.214	-0.301
C2	1.415	0.338	0.270
C3	0.075	-0.315	0.425
C4	-1.056	0.449	-0.280
C5	-2.425	-0.196	-0.077
H6	3.418	0.317	-0.386
H7	2.449	-1.220	-0.701
H8	1.495	1.352	0.655
H9	0.119	-1.339	0.045
H10	-0.168	-0.387	1.491
H11	-1.077	1.479	0.089
H12	-0.830	0.513	-1.347
H13	-3.208	0.365	-0.589
H14	-2.442	-1.217	-0.464
H15	-2.688	-0.241	0.982

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3268	2.5128	3.5964	4.9096	1.0819	1.0839	2.0814	2.6373	3.2016	3.9575	3.5456	5.7240	5.0245	5.3239
C2	1.3268		1.4988	2.5339	3.8932	2.1074	2.1068	1.0873	2.1316	2.1277	2.7471	2.7722	4.7029	4.2228	4.2048
C3	2.5128	1.4988		1.5360	2.5533	3.4973	2.7788	2.2010	1.0933	1.0964	2.1584	2.1549	3.5033	2.8174	2.8199
C4	3.5964	2.5339	1.5360		1.5275	4.4770	3.9050	2.8620	2.1645	2.1501	1.0938	1.0929	2.1764	2.1749	2.1754
C5	4.9096	3.8932	2.5533	1.5275		5.8741	5.0200	4.2773	2.7924	2.7550	2.1565	2.1588	1.0908	1.0919	1.0920
H6	1.0819	2.1074	3.4973	4.4770	5.8741		1.8441	2.4197	3.7164	4.1090	4.6671	4.3597	6.6297	6.0576	6.2823
H7	1.0839	2.1068	2.7788	3.9050	5.0200	1.8441		3.0602	2.4494	3.5145	4.5104	3.7647	5.8764	4.8965	5.4938
H8	2.0814	1.0873	2.2010	2.8620	4.2773	2.4197	3.0602		3.0829	2.5471	2.6361	3.1804	4.9636	4.8312	4.4873
H9	2.6373	2.1316	1.0933	2.1645	2.7924	3.7164	2.4494	3.0829		1.7552	3.0619	2.5037	3.7920	2.6138	3.1567
H10	3.2016	2.1277	1.0964	2.1501	2.7550	4.1090	3.5145	2.5471	1.7552		2.5048	3.0501	3.7597	3.1111	2.5747
H11	3.9575	2.7471	2.1584	1.0938	2.1565	4.6671	4.5104	2.6361	3.0619	2.5048		1.7484	2.4986	3.0715	2.5200
H12	3.5456	2.7722	2.1549	1.0929	2.1588	4.3597	3.7647	3.1804	2.5037	3.0501	1.7484		2.5005	2.5234	3.0732
H13	5.7240	4.7029	3.5033	2.1764	1.0908	6.6297	5.8764	4.9636	3.7920	3.7597	2.4986	2.5005		1.7622	1.7627
H14	5.0245	4.2228	2.8174	2.1749	1.0919	6.0576	4.8965	4.8312	2.6138	3.1111	3.0715	2.5234	1.7622		1.7618
H15	5.3239	4.2048	2.8199	2.1754	1.0920	6.2823	5.4938	4.4873	3.1567	2.5747	2.5200	3.0732	1.7627	1.7618

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	125.462	C1	C2	H8	118.787
C2	C1	H6	121.736	C2	C1	H7	121.514
C2	C3	C4	113.210	C2	C3	H9	109.651
C2	C3	H10	109.158	C3	C2	H8	115.748
C3	C4	C5	112.913	C3	C4	H11	109.161
C3	C4	H12	108.940	C4	C3	H9	109.665
C4	C3	H10	108.365	C4	C5	H13	111.358
C4	C5	H14	111.171	C4	C5	H15	111.202
C5	C4	H11	109.595	C5	C4	H12	109.832
H6	C1	H7	116.750	H9	C3	H10	106.566
H11	C4	H12	106.174	H13	C5	H14	107.671
H13	C5	H15	107.705	H14	C5	H15	107.549

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.288
2	C	-0.082
3	C	-0.130
4	C	-0.145
5	C	-0.302
6	H	0.110
7	H	0.104
8	H	0.107
9	H	0.081
10	H	0.089
11	H	0.085
12	H	0.092
13	H	0.099
14	H	0.091
15	H	0.089

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

	x	y	z	Total
	-0.397	0.079	0.073	0.411
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.305	0.077	-0.516
y	0.077	-33.069	1.104
z	-0.516	1.104	-34.518

Traceless
	x	y	z
x	-0.511	0.077	-0.516
y	0.077	1.342	1.104
z	-0.516	1.104	-0.831

Polar
3z²-r²	-1.661
x²-y²	-1.235
xy	0.077
xz	-0.516
yz	1.104

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

	x	y	z
x	11.797	-0.338	-0.797
y	-0.338	8.223	0.419
z	-0.797	0.419	7.542

<r²> (average value of r²) Å²

<r²>	179.097
(<r²>)^1/2	13.383

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-196.611736
Energy at 298.15K	-196.622007
HF Energy	-196.611736
Nuclear repulsion energy	173.152920

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3100	18.16
2	A	3127	3023	5.42
3	A	3110	3007	27.58
4	A	3094	2991	38.75
5	A	3083	2980	43.97
6	A	3047	2946	31.78
7	A	3038	2937	26.35
8	A	3025	2924	24.17
9	A	3013	2912	25.50
10	A	3001	2900	23.75
11	A	1708	1651	11.92
12	A	1509	1459	3.37
13	A	1501	1451	8.98
14	A	1493	1443	0.52
15	A	1483	1434	6.42
16	A	1459	1410	1.65
17	A	1418	1370	4.70
18	A	1379	1333	3.60
19	A	1358	1313	0.77
20	A	1329	1285	0.75
21	A	1292	1249	0.19
22	A	1260	1218	1.36
23	A	1195	1155	0.25
24	A	1099	1062	4.87
25	A	1067	1031	3.01
26	A	1037	1003	9.66
27	A	1018	984	1.60
28	A	951	919	43.36
29	A	931	900	0.09
30	A	890	860	0.27
31	A	861	832	3.23
32	A	772	747	3.79
33	A	645	623	9.01
34	A	437	422	0.44
35	A	388	375	1.36
36	A	298	288	0.19
37	A	220	213	0.04
38	A	120	116	0.01
39	A	92	89	0.05

Unscaled Zero Point Vibrational Energy (zpe) 29976.4 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 28975.1 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 B3LYP/cc-pVTZ

A	B	C
0.30897	0.09826	0.08431

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.117	0.569	0.116
C2	-1.195	-0.237	-0.395
C3	-0.077	-0.883	0.368
C4	1.322	-0.526	-0.163
C5	1.698	0.943	0.024
H6	-2.901	0.997	-0.495
H7	-2.123	0.829	1.168
H8	-1.230	-0.465	-1.458
H9	-0.198	-1.970	0.313
H10	-0.151	-0.612	1.425
H11	2.057	-1.157	0.343
H12	1.378	-0.787	-1.224
H13	2.698	1.145	-0.362
H14	0.999	1.603	-0.492
H15	1.688	1.218	1.081

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3267	2.5164	3.6198	3.8338	1.0821	1.0838	2.0815	3.1890	2.6414	4.5220	3.9806	4.8723	3.3389	3.9789
C2	1.3267		1.5002	2.5445	3.1524	2.1073	2.1073	1.0876	2.1215	2.1323	3.4593	2.7586	4.1312	2.8653	3.5512
C3	2.5164	1.5002		1.5389	2.5697	3.5003	2.7849	2.2000	1.0952	1.0934	2.1516	2.1593	3.5137	2.8421	2.8350
C4	3.6198	2.5445	1.5389		1.5279	4.5012	3.9342	2.8626	2.1500	2.1678	1.0928	1.0941	2.1733	2.1778	2.1732
C5	3.8338	3.1524	2.5697	1.5279		4.6280	3.9902	3.5713	3.4876	2.7924	2.1540	2.1574	1.0909	1.0905	1.0922
H6	1.0821	2.1073	3.5003	4.5012	4.6280		1.8437	2.4197	4.0943	3.7204	5.4697	4.6923	5.6020	3.9468	4.8573
H7	1.0838	2.1073	2.7849	3.9342	3.9902	1.8437		3.0607	3.5032	2.4566	4.7006	4.5376	5.0680	3.6203	3.8324
H8	2.0815	1.0876	2.2000	2.8626	3.5713	2.4197	3.0607		2.5433	3.0824	3.8115	2.6381	4.3845	3.1907	4.2189
H9	3.1890	2.1215	1.0952	2.1500	3.4876	4.0943	3.5032	2.5433		1.7558	2.3970	2.4992	4.3061	3.8530	3.7826
H10	2.6414	2.1323	1.0934	2.1678	2.7924	3.7204	2.4566	3.0824	1.7558		2.5177	3.0636	3.7939	3.1470	2.6167
H11	4.5220	3.4593	2.1516	1.0928	2.1540	5.4697	4.7006	3.8115	2.3970	2.5177		1.7480	2.4909	3.0707	2.5133
H12	3.9806	2.7586	2.1593	1.0941	2.1574	4.6923	4.5376	2.6381	2.4992	3.0636	1.7480		2.4935	2.5275	3.0709
H13	4.8723	4.1312	3.5137	2.1733	1.0909	5.6020	5.0680	4.3845	4.3061	3.7939	2.4909	2.4935		1.7638	1.7629
H14	3.3389	2.8653	2.8421	2.1778	1.0905	3.9468	3.6203	3.1907	3.8530	3.1470	3.0707	2.5275	1.7638		1.7604
H15	3.9789	3.5512	2.8350	2.1732	1.0922	4.8573	3.8324	4.2189	3.7826	2.6167	2.5133	3.0709	1.7629	1.7604

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	125.680	C1	C2	H8	118.787
C2	C1	H6	121.725	C2	C1	H7	121.579
C2	C3	C4	113.699	C2	C3	H9	108.653
C2	C3	H10	109.600	C3	C2	H8	115.533
C3	C4	C5	113.843	C3	C4	H11	108.500
C3	C4	H12	109.019	C4	C3	H9	108.237
C4	C3	H10	109.719	C4	C5	H13	111.078
C4	C5	H14	111.462	C4	C5	H15	110.988
C5	C4	H11	109.435	C5	C4	H12	109.626
H6	C1	H7	116.696	H9	C3	H10	106.682
H11	C4	H12	106.126	H13	C5	H14	107.918
H13	C5	H15	107.706	H14	C5	H15	107.515

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.285
2	C	-0.080
3	C	-0.141
4	C	-0.156
5	C	-0.292
6	H	0.110
7	H	0.105
8	H	0.109
9	H	0.098
10	H	0.078
11	H	0.090
12	H	0.083
13	H	0.097
14	H	0.097
15	H	0.087

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

	x	y	z	Total
	0.322	-0.248	-0.033	0.408
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.431	-1.191	0.334
y	-1.191	-34.454	0.416
z	0.334	0.416	-32.645

Traceless
	x	y	z
x	-0.881	-1.191	0.334
y	-1.191	-0.916	0.416
z	0.334	0.416	1.797

Polar
3z²-r²	3.594
x²-y²	0.023
xy	-1.191
xz	0.334
yz	0.416

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

	x	y	z
x	10.494	-1.123	-0.276
y	-1.123	8.605	0.377
z	-0.276	0.377	8.139

<r²> (average value of r²) Å²

<r²>	154.610
(<r²>)^1/2	12.434

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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