CCCBDB calculation results Page

using model chemistry: B1B95/6-31G

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 B1B95/6-31G

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-196.365460
Energy at 298.15K	-196.375796
HF Energy	-196.365460
Nuclear repulsion energy	173.459317

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3126	24.16
2	A	3188	3040	4.80
3	A	3167	3020	33.63
4	A	3162	3015	38.75
5	A	3152	3006	40.72
6	A	3109	2965	29.61
7	A	3098	2954	24.61
8	A	3069	2927	23.07
9	A	3060	2919	35.60
10	A	3047	2906	26.91
11	A	1750	1669	8.48
12	A	1554	1482	6.80
13	A	1547	1475	11.23
14	A	1539	1468	1.74
15	A	1529	1458	7.42
16	A	1498	1429	2.17
17	A	1462	1394	8.84
18	A	1412	1346	2.10
19	A	1385	1320	1.02
20	A	1358	1295	0.85
21	A	1320	1259	0.44
22	A	1290	1230	1.93
23	A	1227	1171	0.64
24	A	1131	1079	4.31
25	A	1113	1062	3.03
26	A	1059	1010	9.00
27	A	1046	997	2.44
28	A	988	942	61.63
29	A	963	918	1.10
30	A	915	872	0.57
31	A	890	849	2.81
32	A	798	761	5.41
33	A	659	629	10.01
34	A	445	424	0.49
35	A	397	379	2.05
36	A	297	283	0.14
37	A	227	216	0.12
38	A	122	116	0.03
39	A	88	84	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30666.8 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 29247.0 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 B1B95/6-31G

A	B	C
0.30315	0.10064	0.08564

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

Geometric Data calculated at B1B95/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.096	0.566	0.119
C2	-1.177	-0.249	-0.401
C3	-0.065	-0.902	0.364
C4	1.330	-0.518	-0.160
C5	1.649	0.963	0.025
H6	-2.878	1.010	-0.485
H7	-2.101	0.815	1.175
H8	-1.206	-0.473	-1.467
H9	-0.175	-1.993	0.303
H10	-0.142	-0.637	1.425
H11	2.081	-1.126	0.356
H12	1.397	-0.781	-1.223
H13	2.640	1.208	-0.364
H14	0.916	1.589	-0.490
H15	1.628	1.236	1.085

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3339	2.5181	3.6040	3.7670	1.0835	1.0853	2.0941	3.2050	2.6402	4.5127	3.9772	4.8039	3.2394	3.9049
C2	1.3339		1.4998	2.5328	3.1043	2.1181	2.1145	1.0896	2.1307	2.1347	3.4577	2.7543	4.0861	2.7877	3.5044
C3	2.5181	1.4998		1.5386	2.5553	3.5061	2.7843	2.2005	1.0978	1.0961	2.1572	2.1614	3.5071	2.8108	2.8204
C4	3.6040	2.5328	1.5386		1.5261	4.4885	3.9152	2.8536	2.1568	2.1660	1.0954	1.0969	2.1766	2.1728	2.1712
C5	3.7670	3.1043	2.5553	1.5261		4.5558	3.9247	3.5270	3.4838	2.7791	2.1586	2.1590	1.0929	1.0930	1.0944
H6	1.0835	2.1181	3.5061	4.4885	4.5558		1.8436	2.4407	4.1166	3.7213	5.4645	4.6938	5.5231	3.8385	4.7769
H7	1.0853	2.1145	2.7843	3.9152	3.9247	1.8436		3.0725	3.5153	2.4512	4.6824	4.5316	5.0000	3.5322	3.7533
H8	2.0941	1.0896	2.2005	2.8536	3.5270	2.4407	3.0725		2.5511	3.0863	3.8153	2.6334	4.3401	3.1164	4.1789
H9	3.2050	2.1307	1.0978	2.1568	3.4838	4.1166	3.5153	2.5511		1.7606	2.4167	2.5033	4.3141	3.8275	3.7793
H10	2.6402	2.1347	1.0961	2.1660	2.7791	3.7213	2.4512	3.0863	1.7606		2.5142	3.0660	3.7871	3.1213	2.5985
H11	4.5127	3.4577	2.1572	1.0954	2.1586	5.4645	4.6824	3.8153	2.4167	2.5142		1.7547	2.5058	3.0733	2.5128
H12	3.9772	2.7543	2.1614	1.0969	2.1590	4.6938	4.5316	2.6334	2.5033	3.0660	1.7547		2.4974	2.5270	3.0733
H13	4.8039	4.0861	3.5071	2.1766	1.0929	5.5231	5.0000	4.3401	4.3141	3.7871	2.5058	2.4974		1.7699	1.7679
H14	3.2394	2.7877	2.8108	2.1728	1.0930	3.8385	3.5322	3.1164	3.8275	3.1213	3.0733	2.5270	1.7699		1.7641
H15	3.9049	3.5044	2.8204	2.1712	1.0944	4.7769	3.7533	4.1789	3.7793	2.5985	2.5128	3.0733	1.7679	1.7641

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	125.305	C1	C2	H8	119.221
C2	C1	H6	122.031	C2	C1	H7	121.534
C2	C3	C4	112.934	C2	C3	H9	109.248
C2	C3	H10	109.657	C3	C2	H8	115.473
C3	C4	C5	112.977	C3	C4	H11	108.803
C3	C4	H12	109.041	C4	C3	H9	108.629
C4	C3	H10	109.441	C4	C5	H13	111.344
C4	C5	H14	111.031	C4	C5	H15	110.823
C5	C4	H11	109.761	C5	C4	H12	109.708
H6	C1	H7	116.435	H9	C3	H10	106.738
H11	C4	H12	106.328	H13	C5	H14	108.128
H13	C5	H15	107.851	H14	C5	H15	107.509

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.337
2	C	-0.072
3	C	-0.346
4	C	-0.299
5	C	-0.457
6	H	0.144
7	H	0.142
8	H	0.143
9	H	0.162
10	H	0.153
11	H	0.152
12	H	0.150
13	H	0.151
14	H	0.163
15	H	0.150

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

	x	y	z	Total
	0.260	-0.208	-0.055	0.337
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.433	-1.190	0.341
y	-1.190	-33.518	0.402
z	0.341	0.402	-31.862

Traceless
	x	y	z
x	-0.743	-1.190	0.341
y	-1.190	-0.871	0.402
z	0.341	0.402	1.614

Polar
3z²-r²	3.228
x²-y²	0.086
xy	-1.190
xz	0.341
yz	0.402

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

	x	y	z
x	8.811	-1.470	-0.222
y	-1.470	7.056	0.480
z	-0.222	0.480	7.113

<r²> (average value of r²) Å²

<r²>	152.228
(<r²>)^1/2	12.338

	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: B1B95/6-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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