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/6-31+G**

	hartrees
Energy at 0K	-196.557488
Energy at 298.15K	-196.567650
Nuclear repulsion energy	169.262817

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3114	20.15
2	A	3145	3032	5.19
3	A	3130	3018	30.67
4	A	3103	2992	41.12
5	A	3098	2987	62.40
6	A	3068	2958	19.63
7	A	3049	2940	9.51
8	A	3030	2922	40.57
9	A	3026	2918	31.54
10	A	3004	2896	20.28
11	A	1709	1648	16.51
12	A	1512	1458	7.42
13	A	1504	1450	8.12
14	A	1498	1444	0.81
15	A	1487	1434	3.29
16	A	1457	1405	1.02
17	A	1417	1366	2.45
18	A	1383	1334	0.79
19	A	1331	1283	0.72
20	A	1321	1274	0.54
21	A	1297	1251	3.39
22	A	1267	1221	0.18
23	A	1197	1154	0.39
24	A	1113	1073	0.72
25	A	1053	1016	5.13
26	A	1033	996	6.66
27	A	1022	985	10.39
28	A	953	919	0.55
29	A	940	906	48.40
30	A	889	857	6.93
31	A	876	845	0.50
32	A	750	723	2.25
33	A	641	618	11.51
34	A	436	420	1.31
35	A	384	370	0.22
36	A	249	240	0.03
37	A	230	221	0.08
38	A	105	101	0.05
39	A	97	93	0.08

Unscaled Zero Point Vibrational Energy (zpe) 30014.7 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 28940.2 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/6-31+G**

A	B	C
0.61180	0.06990	0.06876

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.493	-0.216	-0.300
C2	1.419	0.342	0.269
C3	0.075	-0.315	0.425
C4	-1.061	0.451	-0.281
C5	-2.435	-0.197	-0.076
H6	3.435	0.318	-0.384
H7	2.465	-1.228	-0.698
H8	1.497	1.361	0.652
H9	0.120	-1.344	0.043
H10	-0.169	-0.389	1.496
H11	-1.084	1.484	0.090
H12	-0.836	0.514	-1.353
H13	-3.221	0.366	-0.590
H14	-2.451	-1.223	-0.465
H15	-2.698	-0.243	0.987

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3367	2.5263	3.6160	4.9328	1.0863	1.0882	2.0934	2.6499	3.2154	3.9792	3.5666	5.7511	5.0483	5.3479
C2	1.3367		1.5044	2.5428	3.9067	2.1196	2.1196	1.0917	2.1400	2.1355	2.7572	2.7828	4.7194	4.2385	4.2197
C3	2.5263	1.5044		1.5411	2.5618	3.5142	2.7943	2.2103	1.0979	1.1008	2.1664	2.1628	3.5154	2.8276	2.8299
C4	3.6160	2.5428	1.5411		1.5326	4.4997	3.9278	2.8715	2.1721	2.1582	1.0985	1.0975	2.1839	2.1831	2.1835
C5	4.9328	3.9067	2.5618	1.5326		5.9009	5.0458	4.2921	2.8023	2.7646	2.1638	2.1667	1.0953	1.0964	1.0966
H6	1.0863	2.1196	3.5142	4.4997	5.9009		1.8516	2.4327	3.7332	4.1261	4.6913	4.3838	6.6601	6.0854	6.3097
H7	1.0882	2.1196	2.7943	3.9278	5.0458	1.8516		3.0759	2.4625	3.5292	4.5358	3.7896	5.9068	4.9221	5.5198
H8	2.0934	1.0917	2.2103	2.8715	4.2921	2.4327	3.0759		3.0957	2.5591	2.6445	3.1906	4.9800	4.8491	4.5037
H9	2.6499	2.1400	1.0979	2.1721	2.8023	3.7332	2.4625	3.0957		1.7625	3.0738	2.5124	3.8058	2.6233	3.1689
H10	3.2154	2.1355	1.1008	2.1582	2.7646	4.1261	3.5292	2.5591	1.7625		2.5144	3.0621	3.7734	3.1225	2.5837
H11	3.9792	2.7572	2.1664	1.0985	2.1638	4.6913	4.5358	2.6445	3.0738	2.5144		1.7564	2.5068	3.0832	2.5285
H12	3.5666	2.7828	2.1628	1.0975	2.1667	4.3838	3.7896	3.1906	2.5124	3.0621	1.7564		2.5093	2.5329	3.0852
H13	5.7511	4.7194	3.5154	2.1839	1.0953	6.6601	5.9068	4.9800	3.8058	3.7734	2.5068	2.5093		1.7694	1.7699
H14	5.0483	4.2385	2.8276	2.1831	1.0964	6.0854	4.9221	4.8491	2.6233	3.1225	3.0832	2.5329	1.7694		1.7694
H15	5.3479	4.2197	2.8299	2.1835	1.0966	6.3097	5.5198	4.5037	3.1689	2.5837	2.5285	3.0852	1.7699	1.7694

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	125.446	C1	C2	H8	118.742
C2	C1	H6	121.700	C2	C1	H7	121.539
C2	C3	C4	113.214	C2	C3	H9	109.655
C2	C3	H10	109.129	C3	C2	H8	115.810
C3	C4	C5	112.911	C3	C4	H11	109.164
C3	C4	H12	108.945	C4	C3	H9	109.650
C4	C3	H10	108.399	C4	C5	H13	111.320
C4	C5	H14	111.184	C4	C5	H15	111.213
C5	C4	H11	109.540	C5	C4	H12	109.830
H6	C1	H7	116.760	H9	C3	H10	106.570
H11	C4	H12	106.226	H13	C5	H14	107.666
H13	C5	H15	107.703	H14	C5	H15	107.571

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.432
2	C	0.234
3	C	-0.450
4	C	-0.131
5	C	-0.597
6	H	0.132
7	H	0.126
8	H	0.118
9	H	0.134
10	H	0.145
11	H	0.137
12	H	0.147
13	H	0.146
14	H	0.145
15	H	0.145

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

	x	y	z	Total
	-0.443	0.067	0.074	0.454
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.519	0.082	-0.592
y	0.082	-33.252	1.218
z	-0.592	1.218	-34.949

Traceless
	x	y	z
x	-0.418	0.082	-0.592
y	0.082	1.481	1.218
z	-0.592	1.218	-1.063

Polar
3z²-r²	-2.127
x²-y²	-1.266
xy	0.082
xz	-0.592
yz	1.218

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

	x	y	z
x	11.719	-0.426	-0.755
y	-0.426	8.237	0.289
z	-0.755	0.289	7.825

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-196.556724
Energy at 298.15K	-196.566949
HF Energy	-196.556724
Nuclear repulsion energy	172.403852

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3113	19.59
2	A	3145	3032	5.19
3	A	3126	3014	30.62
4	A	3111	3000	40.66
5	A	3099	2988	45.84
6	A	3062	2953	35.71
7	A	3053	2944	25.38
8	A	3034	2925	25.56
9	A	3023	2915	38.08
10	A	3010	2902	25.98
11	A	1710	1648	13.46
12	A	1511	1457	4.23
13	A	1503	1450	10.66
14	A	1495	1442	0.54
15	A	1485	1432	6.70
16	A	1457	1405	1.15
17	A	1420	1369	6.15
18	A	1376	1326	3.78
19	A	1356	1308	1.58
20	A	1323	1276	0.81
21	A	1289	1243	0.30
22	A	1257	1212	1.73
23	A	1192	1150	0.34
24	A	1096	1057	5.21
25	A	1069	1031	3.13
26	A	1029	992	13.21
27	A	1014	978	2.26
28	A	939	906	51.78
29	A	932	898	0.15
30	A	887	856	0.29
31	A	860	829	3.41
32	A	772	744	3.57
33	A	639	617	10.77
34	A	436	420	0.40
35	A	387	373	1.59
36	A	298	287	0.21
37	A	220	212	0.05
38	A	120	115	0.03
39	A	91	88	0.08

Unscaled Zero Point Vibrational Energy (zpe) 30026.9 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 28951.9 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/6-31+G**

A	B	C
0.30729	0.09723	0.08351

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.132	-0.567	0.119
C2	1.196	0.234	-0.400
C3	0.077	0.886	0.366
C4	-1.330	0.527	-0.161
C5	-1.705	-0.947	0.026
H6	2.918	-0.999	-0.495
H7	2.147	-0.814	1.178
H8	1.225	0.449	-1.470
H9	0.198	1.978	0.305
H10	0.153	0.620	1.428
H11	-2.065	1.160	0.352
H12	-1.391	0.790	-1.226
H13	-2.711	-1.149	-0.356
H14	-1.006	-1.608	-0.497
H15	-1.690	-1.225	1.087

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3366	2.5297	3.6415	3.8573	1.0864	1.0881	2.0930	3.2018	2.6538	4.5447	4.0080	4.9017	3.3639	3.9973
C2	1.3366		1.5052	2.5538	3.1609	2.1196	2.1197	1.0921	2.1296	2.1402	3.4725	2.7721	4.1451	2.8726	3.5589
C3	2.5297	1.5052		1.5441	2.5788	3.5168	2.7999	2.2091	1.0998	1.0981	2.1591	2.1673	3.5267	2.8529	2.8455
C4	3.6415	2.5538	1.5441		1.5325	4.5256	3.9599	2.8712	2.1579	2.1755	1.0975	1.0989	2.1810	2.1852	2.1811
C5	3.8573	3.1609	2.5788	1.5325		4.6525	4.0229	3.5738	3.5005	2.8057	2.1619	2.1648	1.0954	1.0949	1.0967
H6	1.0864	2.1196	3.5168	4.5256	4.6525		1.8514	2.4320	4.1106	3.7371	5.4961	4.7223	5.6330	3.9714	4.8769
H7	1.0881	2.1197	2.7999	3.9599	4.0229	1.8514		3.0759	3.5151	2.4693	4.7247	4.5687	5.1060	3.6582	3.8598
H8	2.0930	1.0921	2.2091	2.8712	3.5738	2.4320	3.0759		2.5579	3.0951	3.8272	2.6489	4.3918	3.1869	4.2232
H9	3.2018	2.1296	1.0998	2.1579	3.5005	4.1106	3.5151	2.5579		1.7627	2.4070	2.5061	4.3221	3.8668	3.7989
H10	2.6538	2.1402	1.0981	2.1755	2.8057	3.7371	2.4693	3.0951	1.7627		2.5237	3.0755	3.8102	3.1646	2.6294
H11	4.5447	3.4725	2.1591	1.0975	2.1619	5.4961	4.7247	3.8272	2.4070	2.5237		1.7555	2.5000	3.0824	2.5234
H12	4.0080	2.7721	2.1673	1.0989	2.1648	4.7223	4.5687	2.6489	2.5061	3.0755	1.7555		2.5025	2.5358	3.0826
H13	4.9017	4.1451	3.5267	2.1810	1.0954	5.6330	5.1060	4.3918	4.3221	3.8102	2.5000	2.5025		1.7711	1.7701
H14	3.3639	2.8726	2.8529	2.1852	1.0949	3.9714	3.6582	3.1869	3.8668	3.1646	3.0824	2.5358	1.7711		1.7675
H15	3.9973	3.5589	2.8455	2.1811	1.0967	4.8769	3.8598	4.2232	3.7989	2.6294	2.5234	3.0826	1.7701	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	125.683	C1	C2	H8	118.693
C2	C1	H6	121.695	C2	C1	H7	121.568
C2	C3	C4	113.749	C2	C3	H9	108.674
C2	C3	H10	109.603	C3	C2	H8	115.624
C3	C4	C5	113.898	C3	C4	H11	108.455
C3	C4	H12	109.011	C4	C3	H9	108.230
C4	C3	H10	109.690	C4	C5	H13	111.088
C4	C5	H14	111.452	C4	C5	H15	111.016
C5	C4	H11	109.456	C5	C4	H12	109.603
H6	C1	H7	116.737	H9	C3	H10	106.637
H11	C4	H12	106.122	H13	C5	H14	107.916
H13	C5	H15	107.693	H14	C5	H15	107.501

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.438
2	C	0.093
3	C	-0.314
4	C	-0.164
5	C	-0.543
6	H	0.131
7	H	0.125
8	H	0.119
9	H	0.146
10	H	0.132
11	H	0.136
12	H	0.135
13	H	0.141
14	H	0.157
15	H	0.142

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

	x	y	z	Total
	-0.373	0.242	-0.024	0.445
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.777	-1.321	-0.323
y	-1.321	-34.782	-0.419
z	-0.323	-0.419	-32.782

Traceless
	x	y	z
x	-0.995	-1.321	-0.323
y	-1.321	-1.003	-0.419
z	-0.323	-0.419	1.998

Polar
3z²-r²	3.995
x²-y²	0.005
xy	-1.321
xz	-0.323
yz	-0.419

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

	x	y	z
x	10.581	-1.070	0.373
y	-1.070	8.730	-0.371
z	0.373	-0.371	8.085

<r²> (average value of r²) Å²

<r²>	156.032
(<r²>)^1/2	12.491

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

using model chemistry: B3LYP/6-31+G**

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: B3LYP/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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