CCCBDB calculation results Page

using model chemistry: M06-2X/6-31+G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at M06-2X/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/6-31+G**

	hartrees
Energy at 0K	-196.437566
Energy at 298.15K	-196.447795
HF Energy	-196.437566
Nuclear repulsion energy	173.694755

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 M06-2X/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	3098	14.46
2	A	3167	3016	2.52
3	A	3152	3001	23.86
4	A	3142	2991	33.44
5	A	3132	2983	38.28
6	A	3101	2952	25.49
7	A	3094	2946	22.71
8	A	3057	2911	25.73
9	A	3054	2908	28.59
10	A	3050	2904	24.96
11	A	1746	1663	11.56
12	A	1511	1439	4.96
13	A	1505	1433	11.77
14	A	1496	1425	0.74
15	A	1486	1415	7.32
16	A	1453	1384	1.37
17	A	1420	1352	7.61
18	A	1371	1306	1.55
19	A	1357	1292	0.58
20	A	1320	1257	0.93
21	A	1286	1225	0.59
22	A	1259	1199	1.56
23	A	1194	1137	0.33
24	A	1104	1052	2.06
25	A	1084	1032	5.36
26	A	1038	988	11.44
27	A	1014	965	1.80
28	A	965	919	56.43
29	A	941	896	0.67
30	A	883	841	0.33
31	A	877	835	2.65
32	A	774	737	3.29
33	A	652	621	10.92
34	A	435	414	0.28
35	A	395	377	1.68
36	A	299	285	0.19
37	A	221	211	0.05
38	A	106	101	0.05
39	A	87	83	0.07

Unscaled Zero Point Vibrational Energy (zpe) 30241.2 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 28795.7 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 M06-2X/6-31+G**

A	B	C
0.29923	0.10227	0.08650

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.076	0.571	0.121
C2	-1.174	-0.259	-0.400
C3	-0.059	-0.914	0.364
C4	1.329	-0.515	-0.159
C5	1.623	0.972	0.023
H6	-2.856	1.020	-0.485
H7	-2.062	0.825	1.179
H8	-1.216	-0.486	-1.467
H9	-0.167	-2.004	0.293
H10	-0.141	-0.651	1.427
H11	2.088	-1.109	0.362
H12	1.402	-0.781	-1.222
H13	2.625	1.225	-0.335
H14	0.902	1.587	-0.523
H15	1.562	1.252	1.080

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3323	2.5163	3.5849	3.7224	1.0854	1.0877	2.0924	3.2102	2.6342	4.4966	3.9657	4.7685	3.2114	3.8236
C2	1.3323		1.5019	2.5273	3.0853	2.1151	2.1113	1.0917	2.1307	2.1346	3.4558	2.7534	4.0794	2.7803	3.4584
C3	2.5163	1.5019		1.5364	2.5507	3.5050	2.7746	2.2087	1.0977	1.0975	2.1561	2.1607	3.5035	2.8224	2.7988
C4	3.5849	2.5273	1.5364		1.5268	4.4696	3.8837	2.8621	2.1589	2.1670	1.0959	1.0977	2.1773	2.1756	2.1707
C5	3.7224	3.0853	2.5507	1.5268		4.5086	3.8651	3.5227	3.4839	2.7787	2.1593	2.1610	1.0936	1.0940	1.0957
H6	1.0854	2.1151	3.5050	4.4696	4.5086		1.8543	2.4327	4.1211	3.7171	5.4493	4.6814	5.4874	3.8005	4.6933
H7	1.0877	2.1113	2.7746	3.8837	3.8651	1.8543		3.0715	3.5184	2.4346	4.6506	4.5098	4.9417	3.5010	3.6503
H8	2.0924	1.0917	2.2087	2.8621	3.5227	2.4327	3.0715		2.5514	3.0917	3.8283	2.6465	4.3554	3.1101	4.1509
H9	3.2102	2.1307	1.0977	2.1589	3.4839	4.1211	3.5184	2.5514		1.7652	2.4271	2.5010	4.3154	3.8347	3.7697
H10	2.6342	2.1346	1.0975	2.1670	2.7787	3.7171	2.4346	3.0917	1.7652		2.5128	3.0682	3.7790	3.1460	2.5775
H11	4.4966	3.4558	2.1561	1.0959	2.1593	5.4493	4.6506	3.8283	2.4271	2.5128		1.7571	2.4950	3.0757	2.5231
H12	3.9657	2.7534	2.1607	1.0977	2.1610	4.6814	4.5098	2.6465	2.5010	3.0682	1.7571		2.5115	2.5188	3.0750
H13	4.7685	4.0794	3.5035	2.1773	1.0936	5.4874	4.9417	4.3554	4.3154	3.7790	2.4950	2.5115		1.7713	1.7703
H14	3.2114	2.7803	2.8224	2.1756	1.0940	3.8005	3.5010	3.1101	3.8347	3.1460	3.0757	2.5188	1.7713		1.7661
H15	3.8236	3.4584	2.7988	2.1707	1.0957	4.6933	3.6503	4.1509	3.7697	2.5775	2.5231	3.0750	1.7703	1.7661

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	125.100	C1	C2	H8	119.020
C2	C1	H6	121.711	C2	C1	H7	121.149
C2	C3	C4	112.562	C2	C3	H9	109.111
C2	C3	H10	109.420	C3	C2	H8	115.873
C3	C4	C5	112.753	C3	C4	H11	108.831
C3	C4	H12	109.091	C4	C3	H9	108.949
C4	C3	H10	109.591	C4	C5	H13	111.308
C4	C5	H14	111.147	C4	C5	H15	110.656
C5	C4	H11	109.745	C5	C4	H12	109.768
H6	C1	H7	117.139	H9	C3	H10	107.052
H11	C4	H12	106.452	H13	C5	H14	108.137
H13	C5	H15	107.921	H14	C5	H15	107.520

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.379
2	C	0.028
3	C	-0.422
4	C	-0.231
5	C	-0.532
6	H	0.148
7	H	0.142
8	H	0.144
9	H	0.163
10	H	0.151
11	H	0.153
12	H	0.153
13	H	0.155
14	H	0.170
15	H	0.155

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

	x	y	z	Total
	0.332	-0.206	-0.037	0.393
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.510	-1.410	0.384
y	-1.410	-34.580	0.465
z	0.384	0.465	-32.667

Traceless
	x	y	z
x	-0.886	-1.410	0.384
y	-1.410	-0.992	0.465
z	0.384	0.465	1.878

Polar
3z²-r²	3.756
x²-y²	0.070
xy	-1.410
xz	0.384
yz	0.465

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

	x	y	z
x	10.151	-1.074	-0.334
y	-1.074	8.573	0.383
z	-0.334	0.383	8.013

<r²> (average value of r²) Å²

<r²>	151.683
(<r²>)^1/2	12.316

	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: M06-2X/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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