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 BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-196.417712
Energy at 298.15K	-196.427743
Nuclear repulsion energy	168.412923

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3123	21.75
2	A	3063	3047	6.88
3	A	3042	3026	32.50
4	A	3023	3006	38.30
5	A	3018	3001	55.41
6	A	2983	2966	22.28
7	A	2964	2948	14.67
8	A	2955	2939	32.11
9	A	2944	2928	24.14
10	A	2916	2900	22.49
11	A	1656	1646	9.90
12	A	1473	1465	2.03
13	A	1463	1455	3.99
14	A	1456	1448	0.32
15	A	1442	1434	1.96
16	A	1419	1411	0.66
17	A	1373	1366	0.33
18	A	1336	1329	1.91
19	A	1299	1292	0.60
20	A	1289	1282	0.41
21	A	1265	1258	8.94
22	A	1233	1226	0.05
23	A	1165	1158	0.29
24	A	1078	1073	0.37
25	A	1021	1015	7.01
26	A	1007	1002	4.57
27	A	997	991	2.05
28	A	925	920	0.26
29	A	904	899	26.81
30	A	862	857	4.89
31	A	852	847	0.07
32	A	732	728	2.18
33	A	627	623	5.85
34	A	422	420	1.56
35	A	372	370	0.07
36	A	243	242	0.02
37	A	223	221	0.05
38	A	102	102	0.03
39	A	95	94	0.05

Unscaled Zero Point Vibrational Energy (zpe) 29188.2 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 29027.7 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 BLYP/6-31G(2df,p)

A	B	C
0.60349	0.06923	0.06816

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.501	-0.211	-0.307
C2	1.427	0.338	0.276
C3	0.077	-0.322	0.430
C4	-1.064	0.454	-0.281
C5	-2.448	-0.195	-0.080
H6	3.449	0.323	-0.393
H7	2.476	-1.224	-0.718
H8	1.500	1.358	0.673
H9	0.120	-1.355	0.044
H10	-0.174	-0.399	1.506
H11	-1.084	1.493	0.094
H12	-0.833	0.521	-1.358
H13	-3.236	0.375	-0.596
H14	-2.467	-1.225	-0.474
H15	-2.715	-0.245	0.989

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3395	2.5359	3.6265	4.9544	1.0917	1.0935	2.1040	2.6651	3.2369	3.9894	3.5721	5.7747	5.0735	5.3745
C2	1.3395		1.5106	2.5552	3.9281	2.1301	2.1279	1.0975	2.1518	2.1494	2.7699	2.7954	4.7447	4.2629	4.2431
C3	2.5359	1.5106		1.5519	2.5794	3.5307	2.8085	2.2150	1.1041	1.1076	2.1803	2.1765	3.5382	2.8473	2.8483
C4	3.6265	2.5552	1.5519		1.5420	4.5165	3.9417	2.8811	2.1861	2.1708	1.1048	1.1038	2.1968	2.1965	2.1966
C5	4.9544	3.9281	2.5794	1.5420		5.9285	5.0708	4.3090	2.8205	2.7803	2.1775	2.1804	1.1014	1.1026	1.1027
H6	1.0917	2.1301	3.5307	4.5165	5.9285		1.8563	2.4517	3.7542	4.1541	4.7069	4.3945	6.6891	6.1163	6.3427
H7	1.0935	2.1279	2.8085	3.9417	5.0708	1.8563		3.0916	2.4800	3.5567	4.5511	3.7957	5.9334	4.9493	5.5513
H8	2.1040	1.0975	2.2150	2.8811	4.3090	2.4517	3.0916		3.1088	2.5658	2.6511	3.2048	5.0010	4.8711	4.5202
H9	2.6651	2.1518	1.1041	2.1861	2.8205	3.7542	2.4800	3.1088		1.7715	3.0924	2.5290	3.8300	2.6417	3.1875
H10	3.2369	2.1494	1.1076	2.1708	2.7803	4.1541	3.5567	2.5658	1.7715		2.5302	3.0799	3.7945	3.1407	2.5977
H11	3.9894	2.7699	2.1803	1.1048	2.1775	4.7069	4.5511	2.6511	3.0924	2.5302		1.7648	2.5218	3.1020	2.5458
H12	3.5721	2.7954	2.1765	1.1038	2.1804	4.3945	3.7957	3.2048	2.5290	3.0799	1.7648		2.5253	2.5494	3.1039
H13	5.7747	4.7447	3.5382	2.1968	1.1014	6.6891	5.9334	5.0010	3.8300	3.7945	2.5218	2.5253		1.7794	1.7799
H14	5.0735	4.2629	2.8473	2.1965	1.1026	6.1163	4.9493	4.8711	2.6417	3.1407	3.1020	2.5494	1.7794		1.7782
H15	5.3745	4.2431	2.8483	2.1966	1.1027	6.3427	5.5513	4.5202	3.1875	2.5977	2.5458	3.1039	1.7799	1.7782

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	125.589	C1	C2	H8	119.054
C2	C1	H6	122.028	C2	C1	H7	121.664
C2	C3	C4	113.090	C2	C3	H9	109.790
C2	C3	H10	109.396	C3	C2	H8	115.351
C3	C4	C5	112.959	C3	C4	H11	109.144
C3	C4	H12	108.914	C4	C3	H9	109.632
C4	C3	H10	108.258	C4	C5	H13	111.323
C4	C5	H14	111.226	C4	C5	H15	111.234
C5	C4	H11	109.609	C5	C4	H12	109.893
H6	C1	H7	116.308	H9	C3	H10	106.446
H11	C4	H12	106.085	H13	C5	H14	107.680
H13	C5	H15	107.708	H14	C5	H15	107.483

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.287
2	C	0.064
3	C	-0.177
4	C	-0.114
5	C	-0.340
6	H	0.090
7	H	0.082
8	H	0.061
9	H	0.078
10	H	0.084
11	H	0.079
12	H	0.085
13	H	0.096
14	H	0.100
15	H	0.099

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

	x	y	z	Total
	-0.377	0.078	0.072	0.392
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.699	0.134	-0.418
y	0.134	-32.571	0.891
z	-0.418	0.891	-33.755

Traceless
	x	y	z
x	-0.536	0.134	-0.418
y	0.134	1.156	0.891
z	-0.418	0.891	-0.620

Polar
3z²-r²	-1.241
x²-y²	-1.128
xy	0.134
xz	-0.418
yz	0.891

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

	x	y	z
x	11.163	-0.262	-0.864
y	-0.262	7.587	0.555
z	-0.864	0.555	6.731

<r²> (average value of r²) Å²

<r²>	181.621
(<r²>)^1/2	13.477

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-196.417259
Energy at 298.15K	-196.427364
HF Energy	-196.417259
Nuclear repulsion energy	171.637801

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3124	20.74
2	A	3063	3047	6.71
3	A	3039	3022	32.41
4	A	3032	3015	36.50
5	A	3020	3003	40.87
6	A	2978	2961	34.77
7	A	2967	2951	26.59
8	A	2959	2943	22.56
9	A	2941	2925	27.58
10	A	2923	2907	27.26
11	A	1654	1645	7.83
12	A	1472	1464	1.29
13	A	1463	1455	5.49
14	A	1451	1443	0.13
15	A	1441	1433	3.93
16	A	1419	1411	0.62
17	A	1375	1368	2.33
18	A	1336	1329	9.48
19	A	1316	1309	1.91
20	A	1295	1288	1.54
21	A	1254	1247	0.33
22	A	1221	1214	1.60
23	A	1160	1153	0.31
24	A	1065	1059	4.72
25	A	1032	1027	2.85
26	A	1010	1005	7.16
27	A	985	980	1.25
28	A	905	900	26.20
29	A	903	898	2.42
30	A	863	858	0.25
31	A	835	830	1.75
32	A	751	747	3.39
33	A	627	624	5.72
34	A	421	419	0.38
35	A	376	374	1.39
36	A	291	289	0.17
37	A	215	214	0.17
38	A	119	118	0.01
39	A	92	92	0.06

Unscaled Zero Point Vibrational Energy (zpe) 29204.8 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 29044.1 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 BLYP/6-31G(2df,p)

A	B	C
0.30116	0.09715	0.08307

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.128	0.578	0.115
C2	-1.204	-0.246	-0.396
C3	-0.077	-0.897	0.372
C4	1.335	-0.528	-0.165
C5	1.702	0.957	0.024
H6	-2.919	1.013	-0.500
H7	-2.135	0.847	1.174
H8	-1.238	-0.485	-1.467
H9	-0.191	-1.997	0.315
H10	-0.150	-0.628	1.441
H11	2.081	-1.162	0.345
H12	1.392	-0.791	-1.237
H13	2.701	1.176	-0.383
H14	0.977	1.614	-0.481
H15	1.708	1.232	1.092

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3399	2.5398	3.6466	3.8497	1.0918	1.0934	2.1037	3.2285	2.6695	4.5609	4.0111	4.8918	3.3270	4.0122
C2	1.3399		1.5112	2.5651	3.1729	2.1305	2.1281	1.0979	2.1438	2.1517	3.4900	2.7818	4.1560	2.8678	3.5884
C3	2.5398	1.5112		1.5553	2.5933	3.5337	2.8143	2.2138	1.1066	1.1043	2.1748	2.1809	3.5482	2.8544	2.8700
C4	3.6466	2.5651	1.5553		1.5419	4.5374	3.9656	2.8844	2.1713	2.1898	1.1036	1.1051	2.1953	2.1955	2.1947
C5	3.8497	3.1729	2.5933	1.5419		4.6509	4.0068	3.5982	3.5202	2.8200	2.1769	2.1779	1.1013	1.1010	1.1028
H6	1.0918	2.1305	3.5337	4.5374	4.6509		1.8562	2.4509	4.1431	3.7583	5.5181	4.7307	5.6240	3.9421	4.8980
H7	1.0934	2.1281	2.8143	3.9656	4.0068	1.8562		3.0915	3.5501	2.4870	4.7434	4.5751	5.0914	3.6069	3.8626
H8	2.1037	1.0979	2.2138	2.8844	3.5982	2.4509	3.0915		2.5609	3.1080	3.8419	2.6572	4.4105	3.2073	4.2633
H9	3.2285	2.1438	1.1066	2.1713	3.5202	4.1431	3.5501	2.5609		1.7721	2.4206	2.5228	4.3495	3.8777	3.8249
H10	2.6695	2.1517	1.1043	2.1898	2.8200	3.7583	2.4870	3.1080	1.7721		2.5429	3.0940	3.8362	3.1612	2.6523
H11	4.5609	3.4900	2.1748	1.1036	2.1769	5.5181	4.7434	3.8419	2.4206	2.5429		1.7650	2.5263	3.1002	2.5354
H12	4.0111	2.7818	2.1809	1.1051	2.1779	4.7307	4.5751	2.6572	2.5228	3.0940	1.7650		2.5128	2.5555	3.1009
H13	4.8918	4.1560	3.5482	2.1953	1.1013	5.6240	5.0914	4.4105	4.3495	3.8362	2.5263	2.5128		1.7820	1.7798
H14	3.3270	2.8678	2.8544	2.1955	1.1010	3.9421	3.6069	3.2073	3.8777	3.1612	3.1002	2.5555	1.7820		1.7763
H15	4.0122	3.5884	2.8700	2.1947	1.1028	4.8980	3.8626	4.2633	3.8249	2.6523	2.5354	3.1009	1.7798	1.7763

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	125.847	C1	C2	H8	118.970
C2	C1	H6	122.032	C2	C1	H7	121.664
C2	C3	C4	113.531	C2	C3	H9	108.978
C2	C3	H10	109.729	C3	C2	H8	115.183
C3	C4	C5	113.711	C3	C4	H11	108.555
C3	C4	H12	108.946	C4	C3	H9	108.125
C4	C3	H10	109.674	C4	C5	H13	111.214
C4	C5	H14	111.250	C4	C5	H15	111.077
C5	C4	H11	109.634	C5	C4	H12	109.622
H6	C1	H7	116.303	H9	C3	H10	106.554
H11	C4	H12	106.087	H13	C5	H14	108.024
H13	C5	H15	107.695	H14	C5	H15	107.408

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.289
2	C	0.085
3	C	-0.192
4	C	-0.130
5	C	-0.324
6	H	0.090
7	H	0.083
8	H	0.061
9	H	0.083
10	H	0.078
11	H	0.076
12	H	0.078
13	H	0.094
14	H	0.109
15	H	0.097

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

	x	y	z	Total
	0.271	-0.231	-0.046	0.359
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.761	-0.959	0.323
y	-0.959	-33.712	0.347
z	0.323	0.347	-32.222

Traceless
	x	y	z
x	-0.794	-0.959	0.323
y	-0.959	-0.721	0.347
z	0.323	0.347	1.514

Polar
3z²-r²	3.029
x²-y²	-0.049
xy	-0.959
xz	0.323
yz	0.347

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

	x	y	z
x	9.790	-1.296	-0.161
y	-1.296	7.781	0.398
z	-0.161	0.398	7.583

<r²> (average value of r²) Å²

<r²>	156.253
(<r²>)^1/2	12.500

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

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

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: BLYP/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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