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/6-31+G**

	hartrees
Energy at 0K	-196.425972
Energy at 298.15K	-196.435987
Nuclear repulsion energy	167.986841

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3129	24.19
2	A	3064	3048	7.96
3	A	3045	3029	35.17
4	A	3022	3006	44.04
5	A	3018	3002	64.54
6	A	2986	2970	21.38
7	A	2967	2951	13.74
8	A	2954	2939	42.75
9	A	2946	2931	30.67
10	A	2921	2905	23.01
11	A	1646	1637	16.81
12	A	1474	1467	6.17
13	A	1467	1459	7.76
14	A	1460	1452	0.75
15	A	1447	1440	2.75
16	A	1418	1410	0.80
17	A	1376	1369	1.38
18	A	1337	1330	1.49
19	A	1294	1288	0.75
20	A	1285	1279	0.91
21	A	1261	1255	4.86
22	A	1231	1224	0.18
23	A	1162	1156	0.38
24	A	1076	1070	0.56
25	A	1015	1010	7.65
26	A	997	992	1.59
27	A	989	983	14.04
28	A	921	916	0.46
29	A	896	892	43.33
30	A	860	856	7.19
31	A	852	848	0.08
32	A	733	729	2.23
33	A	619	616	10.90
34	A	424	422	1.39
35	A	372	370	0.22
36	A	242	241	0.03
37	A	224	222	0.07
38	A	103	103	0.06
39	A	94	93	0.08

Unscaled Zero Point Vibrational Energy (zpe) 29171.8 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 29017.2 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 BLYP/6-31+G**

A	B	C
0.60360	0.06876	0.06767

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.513	-0.217	-0.303
C2	1.430	0.343	0.272
C3	0.077	-0.317	0.429
C4	-1.070	0.452	-0.285
C5	-2.455	-0.199	-0.076
H6	3.462	0.320	-0.387
H7	2.487	-1.235	-0.705
H8	1.509	1.369	0.659
H9	0.122	-1.353	0.047
H10	-0.170	-0.387	1.507
H11	-1.092	1.494	0.085
H12	-0.844	0.512	-1.364
H13	-3.246	0.368	-0.596
H14	-2.474	-1.232	-0.464
H15	-2.721	-0.240	0.995

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3473	2.5453	3.6451	4.9735	1.0933	1.0952	2.1087	2.6708	3.2408	4.0095	3.5953	5.7956	5.0917	5.3921
C2	1.3473		1.5138	2.5641	3.9387	2.1356	2.1355	1.0991	2.1543	2.1495	2.7793	2.8067	4.7559	4.2738	4.2537
C3	2.5453	1.5138		1.5545	2.5849	3.5393	2.8169	2.2236	1.1052	1.1084	2.1830	2.1793	3.5437	2.8532	2.8555
C4	3.6451	2.5641	1.5545		1.5446	4.5350	3.9593	2.8954	2.1885	2.1733	1.1058	1.1047	2.1991	2.1995	2.1999
C5	4.9735	3.9387	2.5849	1.5446		5.9479	5.0887	4.3258	2.8264	2.7860	2.1792	2.1822	1.1026	1.1036	1.1038
H6	1.0933	2.1356	3.5393	4.5350	5.9479		1.8629	2.4509	3.7610	4.1566	4.7266	4.4192	6.7107	6.1356	6.3596
H7	1.0952	2.1355	2.8169	3.9593	5.0887	1.8629		3.0978	2.4848	3.5596	4.5698	3.8184	5.9534	4.9666	5.5675
H8	2.1087	1.0991	2.2236	2.8954	4.3258	2.4509	3.0978		3.1157	2.5729	2.6671	3.2195	5.0182	4.8874	4.5375
H9	2.6708	2.1543	1.1052	2.1885	2.8264	3.7610	2.4848	3.1157		1.7745	3.0955	2.5304	3.8358	2.6481	3.1961
H10	3.2408	2.1495	1.1084	2.1733	2.7860	4.1566	3.5596	2.5729	1.7745		2.5320	3.0830	3.8010	3.1470	2.6055
H11	4.0095	2.7793	2.1830	1.1058	2.1792	4.7266	4.5698	2.6671	3.0955	2.5320		1.7682	2.5233	3.1048	2.5467
H12	3.5953	2.8067	2.1793	1.1047	2.1822	4.4192	3.8184	3.2195	2.5304	3.0830	1.7682		2.5260	2.5511	3.1069
H13	5.7956	4.7559	3.5437	2.1991	1.1026	6.7107	5.9534	5.0182	3.8358	3.8010	2.5233	2.5260		1.7810	1.7815
H14	5.0917	4.2738	2.8532	2.1995	1.1036	6.1356	4.9666	4.8874	2.6481	3.1470	3.1048	2.5511	1.7810		1.7810
H15	5.3921	4.2537	2.8555	2.1999	1.1038	6.3596	5.5675	4.5375	3.1961	2.6055	2.5467	3.1069	1.7815	1.7810

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	125.545	C1	C2	H8	118.722
C2	C1	H6	121.740	C2	C1	H7	121.581
C2	C3	C4	113.368	C2	C3	H9	109.700
C2	C3	H10	109.136	C3	C2	H8	115.731
C3	C4	C5	113.041	C3	C4	H11	109.127
C3	C4	H12	108.903	C4	C3	H9	109.589
C4	C3	H10	108.239	C4	C5	H13	111.254
C4	C5	H14	111.221	C4	C5	H15	111.248
C5	C4	H11	109.504	C5	C4	H12	109.797
H6	C1	H7	116.678	H9	C3	H10	106.572
H11	C4	H12	106.240	H13	C5	H14	107.659
H13	C5	H15	107.697	H14	C5	H15	107.578

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.447
2	C	0.298
3	C	-0.468
4	C	-0.102
5	C	-0.615
6	H	0.125
7	H	0.120
8	H	0.107
9	H	0.129
10	H	0.141
11	H	0.135
12	H	0.143
13	H	0.144
14	H	0.145
15	H	0.144

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

	x	y	z	Total
	-0.461	0.067	0.076	0.472
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.979	0.077	-0.563
y	0.077	-33.679	1.196
z	-0.563	1.196	-35.307

Traceless
	x	y	z
x	-0.486	0.077	-0.563
y	0.077	1.463	1.196
z	-0.563	1.196	-0.978

Polar
3z²-r²	-1.955
x²-y²	-1.299
xy	0.077
xz	-0.563
yz	1.196

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

	x	y	z
x	12.397	-0.394	-0.755
y	-0.394	8.586	0.268
z	-0.755	0.268	8.144

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-196.425096
Energy at 298.15K	-196.435173
HF Energy	-196.425096
Nuclear repulsion energy	171.021943

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3128	23.58
2	A	3063	3047	7.81
3	A	3041	3025	35.45
4	A	3030	3014	42.27
5	A	3018	3002	47.69
6	A	2979	2963	40.18
7	A	2969	2953	26.77
8	A	2958	2942	28.89
9	A	2942	2927	38.66
10	A	2927	2911	28.09
11	A	1646	1638	13.67
12	A	1474	1466	3.74
13	A	1466	1458	9.56
14	A	1456	1449	0.42
15	A	1446	1438	5.95
16	A	1418	1411	0.84
17	A	1380	1372	4.49
18	A	1334	1327	6.52
19	A	1315	1308	1.92
20	A	1288	1282	0.88
21	A	1252	1246	0.35
22	A	1219	1213	1.74
23	A	1157	1151	0.35
24	A	1063	1057	5.54
25	A	1029	1024	3.00
26	A	995	989	12.75
27	A	985	980	3.63
28	A	901	896	2.95
29	A	896	891	43.30
30	A	863	858	0.34
31	A	829	825	3.46
32	A	750	746	3.54
33	A	619	616	10.33
34	A	424	421	0.37
35	A	376	374	1.61
36	A	290	288	0.21
37	A	214	213	0.05
38	A	117	117	0.02
39	A	90	90	0.08

Unscaled Zero Point Vibrational Energy (zpe) 29181.0 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 29026.3 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 BLYP/6-31+G**

A	B	C
0.30393	0.09522	0.08192

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.154	-0.573	0.118
C2	1.209	0.235	-0.401
C3	0.081	0.889	0.369
C4	-1.339	0.532	-0.162
C5	-1.729	-0.950	0.026
H6	2.946	-1.004	-0.501
H7	2.170	-0.827	1.183
H8	1.238	0.456	-1.478
H9	0.202	1.988	0.311
H10	0.156	0.619	1.439
H11	-2.075	1.174	0.354
H12	-1.398	0.798	-1.235
H13	-2.744	-1.144	-0.361
H14	-1.032	-1.621	-0.501
H15	-1.718	-1.231	1.093

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3472	2.5488	3.6743	3.9027	1.0935	1.0952	2.1083	3.2254	2.6752	4.5818	4.0407	4.9541	3.4107	4.0469
C2	1.3472		1.5148	2.5765	3.1970	2.1355	2.1359	1.0995	2.1435	2.1548	3.4984	2.7946	4.1866	2.9115	3.5987
C3	2.5488	1.5148		1.5575	2.6031	3.5421	2.8232	2.2223	1.1075	1.1054	2.1748	2.1839	3.5558	2.8803	2.8728
C4	3.6743	2.5765	1.5575		1.5443	4.5644	3.9965	2.8945	2.1722	2.1922	1.1049	1.1062	2.1961	2.2014	2.1975
C5	3.9027	3.1970	2.6031	1.5443		4.7052	4.0696	3.6119	3.5276	2.8306	2.1773	2.1801	1.1027	1.1021	1.1039
H6	1.0935	2.1355	3.5421	4.5644	4.7052		1.8625	2.4501	4.1395	3.7654	5.5393	4.7599	5.6931	4.0256	4.9342
H7	1.0952	2.1359	2.8232	3.9965	4.0696	1.8625		3.0979	3.5435	2.4925	4.7660	4.6065	5.1606	3.7044	3.9103
H8	2.1083	1.0995	2.2223	2.8945	3.6119	2.4501	3.0979		2.5725	3.1152	3.8534	2.6697	4.4346	3.2287	4.2659
H9	3.2254	2.1435	1.1075	2.1722	3.5276	4.1395	3.5435	2.5725		1.7744	2.4185	2.5233	4.3520	3.8998	3.8290
H10	2.6752	2.1548	1.1054	2.1922	2.8306	3.7654	2.4925	3.1152	1.7744		2.5421	3.0975	3.8411	3.1926	2.6557
H11	4.5818	3.4984	2.1748	1.1049	2.1773	5.5393	4.7660	3.8534	2.4185	2.5421		1.7673	2.5168	3.1041	2.5417
H12	4.0407	2.7946	2.1839	1.1062	2.1801	4.7599	4.6065	2.6697	2.5233	3.0975	1.7673		2.5188	2.5541	3.1043
H13	4.9541	4.1866	3.5558	2.1961	1.1027	5.6931	5.1606	4.4346	4.3520	3.8411	2.5168	2.5188		1.7825	1.7815
H14	3.4107	2.9115	2.8803	2.2014	1.1021	4.0256	3.7044	3.2287	3.8998	3.1926	3.1041	2.5541	1.7825		1.7792
H15	4.0469	3.5987	2.8728	2.1975	1.1039	4.9342	3.9103	4.2659	3.8290	2.6557	2.5417	3.1043	1.7815	1.7792

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	125.798	C1	C2	H8	118.675
C2	C1	H6	121.733	C2	C1	H7	121.633
C2	C3	C4	113.980	C2	C3	H9	108.660
C2	C3	H10	109.659	C3	C2	H8	115.527
C3	C4	C5	114.112	C3	C4	H11	108.340
C3	C4	H12	108.961	C4	C3	H9	108.000
C4	C3	H10	109.649	C4	C5	H13	111.026
C4	C5	H14	111.490	C4	C5	H15	111.067
C5	C4	H11	109.430	C5	C4	H12	109.568
H6	C1	H7	116.633	H9	C3	H10	106.616
H11	C4	H12	106.119	H13	C5	H14	107.896
H13	C5	H15	107.670	H14	C5	H15	107.516

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.443
2	C	0.130
3	C	-0.312
4	C	-0.152
5	C	-0.546
6	H	0.125
7	H	0.119
8	H	0.108
9	H	0.142
10	H	0.128
11	H	0.134
12	H	0.132
13	H	0.139
14	H	0.156
15	H	0.141

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

	x	y	z	Total
	-0.390	0.251	-0.020	0.464
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.203	-1.270	-0.324
y	-1.270	-35.152	-0.404
z	-0.324	-0.404	-33.216

Traceless
	x	y	z
x	-1.019	-1.270	-0.324
y	-1.270	-0.942	-0.404
z	-0.324	-0.404	1.961

Polar
3z²-r²	3.923
x²-y²	-0.051
xy	-1.270
xz	-0.324
yz	-0.404

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

	x	y	z
x	11.154	-1.092	0.358
y	-1.092	9.137	-0.364
z	0.358	-0.364	8.419

<r²> (average value of r²) Å²

<r²>	158.819
(<r²>)^1/2	12.602

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

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

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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