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 B3PW91/6-31G*

	hartrees
Energy at 0K	-196.461941
Energy at 298.15K	-196.472098
Nuclear repulsion energy	169.699572

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3106	20.95
2	A	3165	3028	6.17
3	A	3146	3010	32.87
4	A	3131	2996	36.34
5	A	3126	2991	53.37
6	A	3093	2959	20.82
7	A	3073	2940	7.82
8	A	3051	2919	36.90
9	A	3047	2915	27.51
10	A	3022	2891	21.47
11	A	1740	1664	10.23
12	A	1533	1466	5.53
13	A	1524	1458	7.23
14	A	1517	1452	0.68
15	A	1504	1439	2.73
16	A	1470	1406	1.07
17	A	1434	1372	2.23
18	A	1399	1338	0.92
19	A	1343	1285	0.56
20	A	1333	1275	0.18
21	A	1305	1249	3.72
22	A	1279	1223	0.18
23	A	1207	1155	0.52
24	A	1126	1077	1.26
25	A	1072	1026	2.19
26	A	1045	1000	7.73
27	A	1032	988	8.01
28	A	965	924	0.78
29	A	936	896	40.18
30	A	899	860	6.97
31	A	881	843	0.92
32	A	752	720	3.18
33	A	645	617	8.69
34	A	434	415	1.28
35	A	383	367	0.13
36	A	251	240	0.02
37	A	229	219	0.09
38	A	104	100	0.03
39	A	97	93	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30269.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 28958.5 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 B3PW91/6-31G*

A	B	C
0.60964	0.07048	0.06940

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.479	-0.217	-0.303
C2	1.414	0.342	0.270
C3	0.073	-0.311	0.433
C4	-1.054	0.447	-0.283
C5	-2.424	-0.196	-0.079
H6	3.424	0.312	-0.397
H7	2.448	-1.232	-0.697
H8	1.494	1.363	0.649
H9	0.117	-1.344	0.063
H10	-0.174	-0.374	1.505
H11	-1.078	1.485	0.077
H12	-0.822	0.501	-1.355
H13	-3.209	0.361	-0.602
H14	-2.439	-1.226	-0.458
H15	-2.692	-0.232	0.984

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3329	2.5182	3.5957	4.9084	1.0871	1.0888	2.0919	2.6432	3.2144	3.9618	3.5387	5.7256	5.0229	5.3288
C2	1.3329		1.5001	2.5315	3.8909	2.1186	2.1172	1.0923	2.1373	2.1348	2.7481	2.7686	4.7043	4.2226	4.2064
C3	2.5182	1.5001		1.5356	2.5515	3.5084	2.7871	2.2062	1.0983	1.1015	2.1628	2.1579	3.5064	2.8179	2.8202
C4	3.5957	2.5315	1.5356		1.5268	4.4821	3.9061	2.8637	2.1676	2.1550	1.0991	1.0979	2.1798	2.1783	2.1788
C5	4.9084	3.8909	2.5515	1.5268		5.8788	5.0191	4.2790	2.7913	2.7572	2.1598	2.1630	1.0958	1.0968	1.0970
H6	1.0871	2.1186	3.5084	4.4821	5.8788		1.8508	2.4347	3.7276	4.1274	4.6764	4.3571	6.6366	6.0616	6.2936
H7	1.0888	2.1172	2.7871	3.9061	5.0191	1.8508		3.0754	2.4552	3.5302	4.5181	3.7588	5.8780	4.8929	5.4996
H8	2.0919	1.0923	2.2062	2.8637	4.2790	2.4347	3.0754		3.0934	2.5552	2.6372	3.1817	4.9683	4.8366	4.4916
H9	2.6432	2.1373	1.0983	2.1676	2.7913	3.7276	2.4552	3.0934		1.7620	3.0711	2.5090	3.7961	2.6107	3.1577
H10	3.2144	2.1348	1.1015	2.1550	2.7572	4.1274	3.5302	2.5552	1.7620		2.5123	3.0596	3.7668	3.1158	2.5749
H11	3.9618	2.7481	2.1628	1.0991	2.1598	4.6764	4.5181	2.6372	3.0711	2.5123		1.7559	2.5031	3.0802	2.5254
H12	3.5387	2.7686	2.1579	1.0979	2.1630	4.3571	3.7588	3.1817	2.5090	3.0596	1.7559		2.5066	2.5294	3.0824
H13	5.7256	4.7043	3.5064	2.1798	1.0958	6.6366	5.8780	4.9683	3.7961	3.7668	2.5031	2.5066		1.7700	1.7704
H14	5.0229	4.2226	2.8179	2.1783	1.0968	6.0616	4.8929	4.8366	2.6107	3.1158	3.0802	2.5294	1.7700		1.7693
H15	5.3288	4.2064	2.8202	2.1788	1.0970	6.2936	5.4996	4.4916	3.1577	2.5749	2.5254	3.0824	1.7704	1.7693

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	125.356	C1	C2	H8	118.885
C2	C1	H6	121.865	C2	C1	H7	121.588
C2	C3	C4	112.998	C2	C3	H9	109.712
C2	C3	H10	109.323	C3	C2	H8	115.755
C3	C4	C5	112.850	C3	C4	H11	109.227
C3	C4	H12	108.916	C4	C3	H9	109.649
C4	C3	H10	108.489	C4	C5	H13	111.377
C4	C5	H14	111.196	C4	C5	H15	111.224
C5	C4	H11	109.595	C5	C4	H12	109.911
H6	C1	H7	116.546	H9	C3	H10	106.450
H11	C4	H12	106.115	H13	C5	H14	107.655
H13	C5	H15	107.684	H14	C5	H15	107.516

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.390
2	C	-0.070
3	C	-0.352
4	C	-0.307
5	C	-0.509
6	H	0.162
7	H	0.158
8	H	0.152
9	H	0.163
10	H	0.166
11	H	0.159
12	H	0.168
13	H	0.169
14	H	0.166
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
	-0.355	0.080	0.064	0.370
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.037	0.166	-0.576
y	0.166	-32.006	1.051
z	-0.576	1.051	-33.589

Traceless
	x	y	z
x	-0.239	0.166	-0.576
y	0.166	1.307	1.051
z	-0.576	1.051	-1.068

Polar
3z²-r²	-2.136
x²-y²	-1.030
xy	0.166
xz	-0.576
yz	1.051

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

	x	y	z
x	10.342	-0.334	-0.949
y	-0.334	7.197	0.631
z	-0.949	0.631	6.247

<r²> (average value of r²) Å²

<r²>	178.592
(<r²>)^1/2	13.364

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-196.461568
Energy at 298.15K	-196.471806
HF Energy	-196.461568
Nuclear repulsion energy	173.068646

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3106	20.01
2	A	3165	3028	6.07
3	A	3142	3006	33.89
4	A	3139	3003	33.91
5	A	3127	2992	38.37
6	A	3087	2953	31.74
7	A	3077	2943	22.67
8	A	3055	2922	22.72
9	A	3043	2912	33.95
10	A	3029	2898	26.46
11	A	1738	1663	8.18
12	A	1532	1466	3.34
13	A	1524	1458	9.43
14	A	1514	1449	0.49
15	A	1503	1438	6.13
16	A	1470	1407	1.11
17	A	1437	1375	6.47
18	A	1389	1329	3.48
19	A	1370	1311	1.52
20	A	1333	1275	1.23
21	A	1301	1244	0.11
22	A	1270	1215	1.97
23	A	1203	1151	0.46
24	A	1108	1060	3.45
25	A	1087	1040	4.20
26	A	1039	994	10.90
27	A	1022	977	1.96
28	A	945	904	2.51
29	A	937	896	42.37
30	A	892	854	0.41
31	A	875	837	2.22
32	A	778	745	4.45
33	A	645	617	8.07
34	A	434	415	0.44
35	A	388	372	1.78
36	A	299	286	0.20
37	A	222	213	0.13
38	A	123	118	0.02
39	A	93	89	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30289.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 28978.4 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 B3PW91/6-31G*

A	B	C
0.30471	0.09941	0.08487

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.107	0.568	0.119
C2	-1.186	-0.245	-0.399
C3	-0.069	-0.896	0.364
C4	1.328	-0.521	-0.159
C5	1.671	0.956	0.024
H6	-2.894	1.006	-0.491
H7	-2.114	0.823	1.177
H8	-1.221	-0.469	-1.467
H9	-0.183	-1.989	0.299
H10	-0.148	-0.635	1.428
H11	2.074	-1.139	0.357
H12	1.396	-0.786	-1.224
H13	2.669	1.183	-0.368
H14	0.949	1.598	-0.493
H15	1.657	1.234	1.085

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3332	2.5213	3.6140	3.7990	1.0872	1.0887	2.0921	3.2050	2.6460	4.5224	3.9884	4.8399	3.2830	3.9435
C2	1.3332		1.5008	2.5397	3.1270	2.1188	2.1175	1.0926	2.1294	2.1370	3.4633	2.7636	4.1102	2.8218	3.5315
C3	2.5213	1.5008		1.5382	2.5634	3.5108	2.7920	2.2052	1.1005	1.0985	2.1567	2.1632	3.5145	2.8270	2.8351
C4	3.6140	2.5397	1.5382		1.5265	4.5011	3.9284	2.8650	2.1559	2.1703	1.0981	1.0993	2.1777	2.1778	2.1759
C5	3.7990	3.1270	2.5634	1.5265		4.5937	3.9582	3.5515	3.4901	2.7946	2.1591	2.1601	1.0959	1.0955	1.0971
H6	1.0872	2.1188	3.5108	4.5011	4.5937		1.8508	2.4344	4.1158	3.7304	5.4768	4.7061	5.5666	3.8884	4.8219
H7	1.0887	2.1175	2.7920	3.9284	3.9582	1.8508		3.0757	3.5218	2.4603	4.6964	4.5463	5.0383	3.5735	3.7944
H8	2.0921	1.0926	2.2052	2.8650	3.5515	2.4344	3.0757		2.5512	3.0925	3.8250	2.6469	4.3662	3.1513	4.2070
H9	3.2050	2.1294	1.1005	2.1559	3.4901	4.1158	3.5218	2.5512		1.7628	2.4119	2.5017	4.3167	3.8437	3.7934
H10	2.6460	2.1370	1.0985	2.1703	2.7946	3.7304	2.4603	3.0925	1.7628		2.5174	3.0723	3.8030	3.1435	2.6212
H11	4.5224	3.4633	2.1567	1.0981	2.1591	5.4768	4.6964	3.8250	2.4119	2.5174		1.7558	2.5041	3.0788	2.5169
H12	3.9884	2.7636	2.1632	1.0993	2.1601	4.7061	4.5463	2.6469	2.5017	3.0723	1.7558		2.4958	2.5333	3.0789
H13	4.8399	4.1102	3.5145	2.1777	1.0959	5.5666	5.0383	4.3662	4.3167	3.8030	2.5041	2.4958		1.7732	1.7708
H14	3.2830	2.8218	2.8270	2.1778	1.0955	3.8884	3.5735	3.1513	3.8437	3.1435	3.0788	2.5333	1.7732		1.7675
H15	3.9435	3.5315	2.8351	2.1759	1.0971	4.8219	3.7944	4.2070	3.7934	2.6212	2.5169	3.0789	1.7708	1.7675

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	125.561	C1	C2	H8	118.848
C2	C1	H6	121.855	C2	C1	H7	121.601
C2	C3	C4	113.376	C2	C3	H9	108.915
C2	C3	H10	109.633	C3	C2	H8	115.590
C3	C4	C5	113.534	C3	C4	H11	108.637
C3	C4	H12	109.067	C4	C3	H9	108.437
C4	C3	H10	109.671	C4	C5	H13	111.227
C4	C5	H14	111.255	C4	C5	H15	111.015
C5	C4	H11	109.624	C5	C4	H12	109.627
H6	C1	H7	116.542	H9	C3	H10	106.574
H11	C4	H12	106.077	H13	C5	H14	108.033
H13	C5	H15	107.703	H14	C5	H15	107.438

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.389
2	C	-0.068
3	C	-0.355
4	C	-0.312
5	C	-0.505
6	H	0.162
7	H	0.158
8	H	0.151
9	H	0.169
10	H	0.163
11	H	0.161
12	H	0.159
13	H	0.165
14	H	0.177
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
	0.258	-0.213	-0.051	0.339
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.294	-1.217	0.348
y	-1.217	-33.408	0.421
z	0.348	0.421	-31.630

Traceless
	x	y	z
x	-0.775	-1.217	0.348
y	-1.217	-0.946	0.421
z	0.348	0.421	1.721

Polar
3z²-r²	3.442
x²-y²	0.114
xy	-1.217
xz	0.348
yz	0.421

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

	x	y	z
x	9.065	-1.421	-0.201
y	-1.421	7.220	0.452
z	-0.201	0.452	7.215

<r²> (average value of r²) Å²

<r²>	153.260
(<r²>)^1/2	12.380

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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