CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C1	¹A
1	2	yes	C1	¹A

Conformer 1 (C1)

Jump to S1C2

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-195.398952
Energy at 298.15K	-195.409208
Nuclear repulsion energy	169.524161

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3112	18.16
2	A	3157	3035	4.01
3	A	3145	3023	26.71
4	A	3128	3006	45.90
5	A	3125	3004	30.70
6	A	3101	2980	3.42
7	A	3081	2962	5.13
8	A	3056	2937	26.48
9	A	3049	2931	23.61
10	A	3034	2917	13.55
11	A	1721	1654	9.30
12	A	1564	1503	8.64
13	A	1561	1500	9.92
14	A	1547	1487	3.49
15	A	1531	1471	3.99
16	A	1499	1441	2.04
17	A	1454	1397	6.60
18	A	1390	1336	1.33
19	A	1369	1316	0.57
20	A	1355	1303	0.07
21	A	1335	1283	0.21
22	A	1306	1255	0.19
23	A	1220	1173	1.16
24	A	1135	1091	4.20
25	A	1071	1029	9.93
26	A	1046	1006	8.58
27	A	1041	1001	2.39
28	A	968	931	56.06
29	A	959	922	1.00
30	A	908	873	8.75
31	A	899	865	4.20
32	A	767	737	5.30
33	A	652	627	12.28
34	A	448	430	1.15
35	A	388	373	0.23
36	A	254	244	0.05
37	A	238	229	0.20
38	A	105	101	0.01
39	A	92	88	0.09

Unscaled Zero Point Vibrational Energy (zpe) 30467.9 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 29285.8 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 B3PW91/3-21G

A	B	C
0.58954	0.07082	0.07000

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.460	-0.224	-0.320
C2	1.418	0.345	0.283
C3	0.071	-0.306	0.468
C4	-1.040	0.445	-0.303
C5	-2.422	-0.195	-0.085
H6	3.406	0.295	-0.444
H7	2.405	-1.238	-0.712
H8	1.504	1.364	0.664
H9	0.110	-1.349	0.126
H10	-0.193	-0.317	1.537
H11	-1.061	1.494	0.025
H12	-0.788	0.444	-1.372
H13	-3.198	0.344	-0.640
H14	-2.420	-1.239	-0.424
H15	-2.689	-0.183	0.979

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3320	2.5169	3.5635	4.8873	1.0864	1.0878	2.0984	2.6430	3.2394	3.9328	3.4791	5.6959	4.9855	5.3102
C2	1.3320		1.5072	2.5289	3.8946	2.1179	2.1142	1.0910	2.1457	2.1456	2.7440	2.7598	4.7076	4.2117	4.1983
C3	2.5169	1.5072		1.5475	2.5557	3.5094	2.7763	2.2092	1.0983	1.1011	2.1719	2.1648	3.5128	2.8058	2.8094
C4	3.5635	2.5289	1.5475		1.5385	4.4511	3.8559	2.8726	2.1738	2.1649	1.0989	1.0976	2.1868	2.1807	2.1814
C5	4.8873	3.8946	2.5557	1.5385		5.8595	4.9776	4.2899	2.7899	2.7594	2.1719	2.1752	1.0965	1.0972	1.0973
H6	1.0864	2.1179	3.5094	4.4511	5.8595		1.8498	2.4470	3.7270	4.1534	4.6490	4.2988	6.6079	6.0248	6.2771
H7	1.0878	2.1142	2.7763	3.8559	4.9776	1.8498		3.0776	2.4457	3.5572	4.4739	3.6689	5.8230	4.8338	5.4698
H8	2.0984	1.0910	2.2092	2.8726	4.2899	2.4470	3.0776		3.0971	2.5431	2.6464	3.2008	4.9852	4.8329	4.4803
H9	2.6430	2.1457	1.0983	2.1738	2.7899	3.7270	2.4457	3.0971		1.7746	3.0759	2.5024	3.7943	2.5914	3.1496
H10	3.2394	2.1456	1.1011	2.1649	2.7594	4.1534	3.5572	2.5431	1.7746		2.5137	3.0652	3.7696	3.1079	2.5611
H11	3.9328	2.7440	2.1719	1.0989	2.1719	4.6490	4.4739	2.6464	3.0759	2.5137		1.7686	2.5166	3.0848	2.5244
H12	3.4791	2.7598	2.1648	1.0976	2.1752	4.2988	3.6689	3.2008	2.5024	3.0652	1.7686		2.5208	2.5280	3.0873
H13	5.6959	4.7076	3.5128	2.1868	1.0965	6.6079	5.8230	4.9852	3.7943	3.7696	2.5166	2.5208		1.7769	1.7773
H14	4.9855	4.2117	2.8058	2.1807	1.0972	6.0248	4.8338	4.8329	2.5914	3.1079	3.0848	2.5280	1.7769		1.7767
H15	5.3102	4.1983	2.8094	2.1814	1.0973	6.2771	5.4698	4.4803	3.1496	2.5611	2.5244	3.0873	1.7773	1.7767

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	124.750	C1	C2	H8	119.675
C2	C1	H6	121.939	C2	C1	H7	121.456
C2	C3	C4	111.756	C2	C3	H9	109.893
C2	C3	H10	109.713	C3	C2	H8	115.561
C3	C4	C5	111.825	C3	C4	H11	109.134
C3	C4	H12	108.666	C4	C3	H9	109.320
C4	C3	H10	108.474	C4	C5	H13	111.072
C4	C5	H14	110.540	C4	C5	H15	110.590
C5	C4	H11	109.749	C5	C4	H12	110.090
H6	C1	H7	116.604	H9	C3	H10	107.581
H11	C4	H12	107.259	H13	C5	H14	108.200
H13	C5	H15	108.223	H14	C5	H15	108.114

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.422
2	C	-0.175
3	C	-0.469
4	C	-0.422
5	C	-0.616
6	H	0.205
7	H	0.200
8	H	0.206
9	H	0.215
10	H	0.221
11	H	0.210
12	H	0.221
13	H	0.210
14	H	0.209
15	H	0.208

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

	x	y	z	Total
	-0.347	0.072	0.036	0.356
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.989	0.252	-0.776
y	0.252	-32.134	1.151
z	-0.776	1.151	-33.969

Traceless
	x	y	z
x	0.062	0.252	-0.776
y	0.252	1.344	1.151
z	-0.776	1.151	-1.407

Polar
3z²-r²	-2.814
x²-y²	-0.855
xy	0.252
xz	-0.776
yz	1.151

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

	x	y	z
x	9.747	-0.324	-1.020
y	-0.324	6.770	0.691
z	-1.020	0.691	5.822

<r²> (average value of r²) Å²

<r²>	177.936
(<r²>)^1/2	13.339

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-195.399139
Energy at 298.15K	-195.409487
HF Energy	-195.399139
Nuclear repulsion energy	173.391457

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3112	17.10
2	A	3157	3034	3.92
3	A	3142	3020	25.55
4	A	3137	3015	27.00
5	A	3123	3002	34.24
6	A	3094	2974	16.02
7	A	3084	2964	15.27
8	A	3053	2934	15.03
9	A	3050	2932	28.70
10	A	3036	2919	20.30
11	A	1720	1653	7.56
12	A	1566	1505	5.46
13	A	1558	1497	11.83
14	A	1543	1483	3.45
15	A	1530	1470	8.85
16	A	1499	1441	2.85
17	A	1453	1397	11.00
18	A	1401	1347	1.06
19	A	1378	1325	1.22
20	A	1359	1306	0.61
21	A	1320	1268	1.03
22	A	1293	1243	2.35
23	A	1216	1169	0.96
24	A	1124	1080	5.03
25	A	1078	1036	5.97
26	A	1050	1009	8.91
27	A	1043	1002	2.77
28	A	969	932	64.09
29	A	939	902	1.18
30	A	912	876	1.42
31	A	874	840	3.26
32	A	791	760	6.56
33	A	655	630	11.52
34	A	443	425	0.59
35	A	398	382	2.99
36	A	305	293	0.15
37	A	226	217	0.24
38	A	127	122	0.02
39	A	93	89	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30486.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 29303.3 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 B3PW91/3-21G

A	B	C
0.29468	0.10283	0.08665

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.065	0.579	0.114
C2	-1.176	-0.273	-0.395
C3	-0.057	-0.920	0.381
C4	1.333	-0.517	-0.172
C5	1.612	0.982	0.022
H6	-2.849	1.021	-0.494
H7	-2.044	0.862	1.164
H8	-1.223	-0.536	-1.453
H9	-0.160	-2.014	0.322
H10	-0.125	-0.636	1.440
H11	2.105	-1.108	0.337
H12	1.380	-0.770	-1.240
H13	2.583	1.261	-0.404
H14	0.831	1.580	-0.461
H15	1.620	1.234	1.090

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3323	2.5197	3.5813	3.7005	1.0865	1.0877	2.0989	3.2245	2.6453	4.5042	3.9395	4.7266	3.1181	3.8681
C2	1.3323		1.5070	2.5300	3.0857	2.1181	2.1144	1.0913	2.1394	2.1451	3.4638	2.7373	4.0600	2.7326	3.5059
C3	2.5197	1.5070		1.5491	2.5561	3.5114	2.7811	2.2068	1.1006	1.0984	2.1710	2.1717	3.5137	2.7836	2.8202
C4	3.5813	2.5300	1.5491		1.5369	4.4675	3.8839	2.8590	2.1708	2.1762	1.0982	1.0992	2.1862	2.1753	2.1767
C5	3.7005	3.0857	2.5561	1.5369		4.4915	3.8322	3.5381	3.4938	2.7652	2.1710	2.1716	1.0965	1.0957	1.0975
H6	1.0865	2.1181	3.5114	4.4675	4.4915		1.8500	2.4471	4.1370	3.7294	5.4566	4.6531	5.4386	3.7230	4.7466
H7	1.0877	2.1144	2.7811	3.8839	3.8322	1.8500		3.0780	3.5400	2.4498	4.6669	4.4904	4.9018	3.3797	3.6835
H8	2.0989	1.0913	2.2068	2.8590	3.5381	2.4471	3.0780		2.5429	3.0958	3.8224	2.6221	4.3379	3.1115	4.2049
H9	3.2245	2.1394	1.1006	2.1708	3.4938	4.1370	3.5400	2.5429		1.7752	2.4391	2.5216	4.3334	3.8096	3.7822
H10	2.6453	2.1451	1.0984	2.1762	2.7652	3.7294	2.4498	3.0958	1.7752		2.5323	3.0767	3.7860	3.0722	2.5811
H11	4.5042	3.4638	2.1710	1.0982	2.1710	5.4566	4.6669	3.8224	2.4391	2.5323		1.7691	2.5288	3.0804	2.5074
H12	3.9395	2.7373	2.1717	1.0992	2.1716	4.6531	4.4904	2.6221	2.5216	3.0767	1.7691		2.5044	2.5358	3.0825
H13	4.7266	4.0600	3.5137	2.1862	1.0965	5.4386	4.9018	4.3379	4.3334	3.7860	2.5288	2.5044		1.7815	1.7780
H14	3.1181	2.7326	2.7836	2.1753	1.0957	3.7230	3.3797	3.1115	3.8096	3.0722	3.0804	2.5358	1.7815		1.7743
H15	3.8681	3.5059	2.8202	2.1767	1.0975	4.7466	3.6835	4.2049	3.7822	2.5811	2.5074	3.0825	1.7780	1.7743

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	124.984	C1	C2	H8	119.666
C2	C1	H6	121.922	C2	C1	H7	121.459
C2	C3	C4	111.751	C2	C3	H9	109.267
C2	C3	H10	109.841	C3	C2	H8	115.345
C3	C4	C5	111.845	C3	C4	H11	108.998
C3	C4	H12	108.995	C4	C3	H9	108.842
C4	C3	H10	109.389	C4	C5	H13	111.132
C4	C5	H14	110.310	C4	C5	H15	110.321
C5	C4	H11	109.826	C5	C4	H12	109.822
H6	C1	H7	116.618	H9	C3	H10	107.656
H11	C4	H12	107.238	H13	C5	H14	108.714
H13	C5	H15	108.276	H14	C5	H15	108.000

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.422
2	C	-0.172
3	C	-0.472
4	C	-0.427
5	C	-0.611
6	H	0.205
7	H	0.201
8	H	0.206
9	H	0.224
10	H	0.215
11	H	0.213
12	H	0.209
13	H	0.206
14	H	0.223
15	H	0.204

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

	x	y	z	Total
	0.220	-0.165	-0.048	0.279
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.526	-1.411	0.430
y	-1.411	-33.571	0.548
z	0.430	0.548	-31.808

Traceless
	x	y	z
x	-0.837	-1.411	0.430
y	-1.411	-0.904	0.548
z	0.430	0.548	1.740

Polar
3z²-r²	3.480
x²-y²	0.045
xy	-1.411
xz	0.430
yz	0.548

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

	x	y	z
x	8.409	-1.457	-0.142
y	-1.457	6.831	0.505
z	-0.142	0.505	6.776

<r²> (average value of r²) Å²

<r²>	150.955
(<r²>)^1/2	12.286

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

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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