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/6-31G

	hartrees
Energy at 0K	-196.490436
Energy at 298.15K	-196.500673
Nuclear repulsion energy	168.990966

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3120	29.00
2	A	3159	3039	6.31
3	A	3137	3018	36.26
4	A	3115	2997	44.71
5	A	3111	2993	66.39
6	A	3075	2958	21.40
7	A	3054	2938	10.61
8	A	3036	2921	34.26
9	A	3030	2914	34.74
10	A	3005	2891	25.09
11	A	1727	1661	9.76
12	A	1554	1495	6.77
13	A	1544	1485	7.60
14	A	1541	1482	1.19
15	A	1529	1471	2.30
16	A	1496	1439	1.28
17	A	1458	1403	2.88
18	A	1405	1351	1.41
19	A	1361	1310	0.49
20	A	1348	1297	0.61
21	A	1341	1290	1.32
22	A	1296	1247	0.10
23	A	1227	1181	0.71
24	A	1138	1095	1.70
25	A	1075	1034	6.69
26	A	1053	1013	2.18
27	A	1046	1006	8.12
28	A	975	938	49.98
29	A	969	932	0.52
30	A	910	875	6.39
31	A	900	865	2.04
32	A	774	745	3.41
33	A	652	627	8.99
34	A	445	428	1.19
35	A	390	375	0.13
36	A	248	238	0.04
37	A	233	224	0.10
38	A	104	100	0.02
39	A	94	90	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30397.3 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 29242.2 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/6-31G

A	B	C
0.60630	0.06972	0.06864

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.493	-0.216	-0.304
C2	1.423	0.343	0.273
C3	0.075	-0.316	0.432
C4	-1.061	0.452	-0.284
C5	-2.438	-0.198	-0.078
H6	3.438	0.311	-0.397
H7	2.464	-1.227	-0.704
H8	1.497	1.361	0.660
H9	0.118	-1.345	0.050
H10	-0.176	-0.387	1.502
H11	-1.083	1.489	0.083
H12	-0.831	0.509	-1.357
H13	-3.225	0.363	-0.596
H14	-2.451	-1.225	-0.463
H15	-2.700	-0.238	0.987

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3381	2.5288	3.6164	4.9366	1.0860	1.0878	2.0996	2.6539	3.2270	3.9806	3.5614	5.7548	5.0487	5.3514
C2	1.3381		1.5079	2.5481	3.9147	2.1242	2.1220	1.0918	2.1454	2.1444	2.7623	2.7866	4.7286	4.2437	4.2246
C3	2.5288	1.5079		1.5470	2.5677	3.5194	2.7971	2.2100	1.0988	1.1022	2.1725	2.1679	3.5228	2.8305	2.8319
C4	3.6164	2.5481	1.5470		1.5366	4.5031	3.9266	2.8744	2.1752	2.1631	1.0998	1.0985	2.1881	2.1856	2.1860
C5	4.9366	3.9147	2.5677	1.5366		5.9072	5.0478	4.2967	2.8047	2.7664	2.1693	2.1720	1.0961	1.0972	1.0974
H6	1.0860	2.1242	3.5194	4.5031	5.9072		1.8463	2.4473	3.7375	4.1418	4.6971	4.3805	6.6666	6.0868	6.3165
H7	1.0878	2.1220	2.7971	3.9266	5.0478	1.8463		3.0812	2.4671	3.5413	4.5358	3.7806	5.9077	4.9206	5.5230
H8	2.0996	1.0918	2.2100	2.8744	4.2967	2.4473	3.0812		3.0982	2.5618	2.6472	3.1960	4.9871	4.8516	4.5036
H9	2.6539	2.1454	1.0988	2.1752	2.8047	3.7375	2.4671	3.0982		1.7643	3.0780	2.5135	3.8092	2.6224	3.1692
H10	3.2270	2.1444	1.1022	2.1631	2.7664	4.1418	3.5413	2.5618	1.7643		2.5214	3.0670	3.7766	3.1214	2.5810
H11	3.9806	2.7623	2.1725	1.0998	2.1693	4.6971	4.5358	2.6472	3.0780	2.5214		1.7593	2.5127	3.0876	2.5327
H12	3.5614	2.7866	2.1679	1.0985	2.1720	4.3805	3.7806	3.1960	2.5135	3.0670	1.7593		2.5163	2.5357	3.0894
H13	5.7548	4.7286	3.5228	2.1881	1.0961	6.6666	5.9077	4.9871	3.8092	3.7766	2.5127	2.5163		1.7718	1.7722
H14	5.0487	4.2437	2.8305	2.1856	1.0972	6.0868	4.9206	4.8516	2.6224	3.1214	3.0876	2.5357	1.7718		1.7715
H15	5.3514	4.2246	2.8319	2.1860	1.0974	6.3165	5.5230	4.5036	3.1692	2.5810	2.5327	3.0894	1.7722	1.7715

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	125.278	C1	C2	H8	119.206
C2	C1	H6	122.041	C2	C1	H7	121.681
C2	C3	C4	113.040	C2	C3	H9	109.784
C2	C3	H10	109.506	C3	C2	H8	115.512
C3	C4	C5	112.751	C3	C4	H11	109.160
C3	C4	H12	108.879	C4	C3	H9	109.424
C4	C3	H10	108.307	C4	C5	H13	111.327
C4	C5	H14	111.059	C4	C5	H15	111.081
C5	C4	H11	109.618	C5	C4	H12	109.906
H6	C1	H7	116.278	H9	C3	H10	106.564
H11	C4	H12	106.318	H13	C5	H14	107.767
H13	C5	H15	107.794	H14	C5	H15	107.644

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.302
2	C	-0.039
3	C	-0.290
4	C	-0.235
5	C	-0.405
6	H	0.122
7	H	0.120
8	H	0.115
9	H	0.128
10	H	0.133
11	H	0.125
12	H	0.133
13	H	0.132
14	H	0.133
15	H	0.132

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

	x	y	z	Total
	-0.362	0.080	0.074	0.378
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.417	0.197	-0.516
y	0.197	-32.514	0.975
z	-0.516	0.975	-33.984

Traceless
	x	y	z
x	-0.168	0.197	-0.516
y	0.197	1.186	0.975
z	-0.516	0.975	-1.019

Polar
3z²-r²	-2.038
x²-y²	-0.903
xy	0.197
xz	-0.516
yz	0.975

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

	x	y	z
x	10.200	-0.365	-0.994
y	-0.365	7.118	0.689
z	-0.994	0.689	6.141

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-196.490064
Energy at 298.15K	-196.500383
HF Energy	-196.490064
Nuclear repulsion energy	172.337205

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3119	27.69
2	A	3158	3038	6.25
3	A	3133	3014	36.46
4	A	3124	3005	43.62
5	A	3111	2993	47.96
6	A	3069	2953	35.91
7	A	3058	2942	27.24
8	A	3040	2924	24.20
9	A	3026	2911	37.53
10	A	3011	2896	29.08
11	A	1726	1660	8.00
12	A	1553	1494	4.88
13	A	1544	1486	9.70
14	A	1538	1480	1.02
15	A	1529	1470	5.07
16	A	1496	1439	1.79
17	A	1460	1404	5.91
18	A	1411	1358	4.36
19	A	1382	1330	1.27
20	A	1357	1305	0.81
21	A	1319	1269	0.17
22	A	1285	1236	1.60
23	A	1222	1176	0.60
24	A	1126	1083	5.39
25	A	1089	1048	2.56
26	A	1052	1012	8.18
27	A	1041	1002	2.57
28	A	975	938	54.89
29	A	948	912	0.52
30	A	914	879	0.43
31	A	875	842	2.65
32	A	793	763	4.71
33	A	654	629	8.54
34	A	443	426	0.45
35	A	399	383	1.95
36	A	302	290	0.15
37	A	222	213	0.17
38	A	122	117	0.02
39	A	91	87	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30418.9 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 29263.0 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 B3LYP/6-31G

A	B	C
0.30226	0.09830	0.08394

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.118	0.573	0.117
C2	-1.195	-0.247	-0.400
C3	-0.073	-0.898	0.369
C4	1.334	-0.525	-0.162
C5	1.684	0.959	0.024
H6	-2.905	1.011	-0.490
H7	-2.122	0.834	1.173
H8	-1.228	-0.480	-1.467
H9	-0.185	-1.993	0.313
H10	-0.146	-0.628	1.432
H11	2.080	-1.147	0.353
H12	1.396	-0.789	-1.228
H13	2.681	1.184	-0.371
H14	0.961	1.603	-0.490
H15	1.674	1.233	1.087

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3385	2.5318	3.6331	3.8220	1.0861	1.0877	2.0999	3.2183	2.6567	4.5421	4.0014	4.8621	3.3026	3.9690
C2	1.3385		1.5084	2.5557	3.1499	2.1245	2.1223	1.0922	2.1393	2.1452	3.4786	2.7737	4.1321	2.8424	3.5545
C3	2.5318	1.5084		1.5497	2.5798	3.5217	2.8015	2.2090	1.1012	1.0990	2.1670	2.1730	3.5312	2.8397	2.8481
C4	3.6331	2.5557	1.5497		1.5362	4.5206	3.9468	2.8758	2.1648	2.1777	1.0987	1.1001	2.1861	2.1853	2.1834
C5	3.8220	3.1499	2.5798	1.5362		4.6173	3.9774	3.5739	3.5053	2.8017	2.1679	2.1692	1.0962	1.0957	1.0975
H6	1.0861	2.1245	3.5217	4.5206	4.6173		1.8463	2.4471	4.1309	3.7401	5.4963	4.7202	5.5898	3.9108	4.8476
H7	1.0877	2.1223	2.8015	3.9468	3.9774	1.8463		3.0815	3.5333	2.4719	4.7173	4.5584	5.0575	3.5864	3.8181
H8	2.0999	1.0922	2.2090	2.8758	3.5739	2.4471	3.0815		2.5582	3.0975	3.8337	2.6531	4.3878	3.1758	4.2284
H9	3.2183	2.1393	1.1012	2.1648	3.5053	4.1309	3.5333	2.5582		1.7648	2.4175	2.5150	4.3326	3.8581	3.8026
H10	2.6567	2.1452	1.0990	2.1777	2.8017	3.7401	2.4719	3.0975	1.7648		2.5273	3.0791	3.8115	3.1459	2.6263
H11	4.5421	3.4786	2.1670	1.0987	2.1679	5.4963	4.7173	3.8337	2.4175	2.5273		1.7594	2.5135	3.0857	2.5235
H12	4.0014	2.7737	2.1730	1.1001	2.1692	4.7202	4.5584	2.6531	2.5150	3.0791	1.7594		2.5053	2.5403	3.0862
H13	4.8621	4.1321	3.5312	2.1861	1.0962	5.5898	5.0575	4.3878	4.3326	3.8115	2.5135	2.5053		1.7744	1.7726
H14	3.3026	2.8424	2.8397	2.1853	1.0957	3.9108	3.5864	3.1758	3.8581	3.1459	3.0857	2.5403	1.7744		1.7694
H15	3.9690	3.5545	2.8481	2.1834	1.0975	4.8476	3.8181	4.2284	3.8026	2.6263	2.5235	3.0862	1.7726	1.7694

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	125.466	C1	C2	H8	119.169
C2	C1	H6	122.033	C2	C1	H7	121.686
C2	C3	C4	113.372	C2	C3	H9	109.127
C2	C3	H10	109.717	C3	C2	H8	115.365
C3	C4	C5	113.438	C3	C4	H11	108.617
C3	C4	H12	109.005	C4	C3	H9	108.305
C4	C3	H10	109.429	C4	C5	H13	111.184
C4	C5	H14	111.148	C4	C5	H15	110.896
C5	C4	H11	109.605	C5	C4	H12	109.625
H6	C1	H7	116.280	H9	C3	H10	106.661
H11	C4	H12	106.298	H13	C5	H14	108.094
H13	C5	H15	107.803	H14	C5	H15	107.559

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.302
2	C	-0.035
3	C	-0.292
4	C	-0.239
5	C	-0.401
6	H	0.122
7	H	0.121
8	H	0.115
9	H	0.134
10	H	0.128
11	H	0.125
12	H	0.124
13	H	0.129
14	H	0.143
15	H	0.129

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

	x	y	z	Total
	0.254	-0.215	-0.059	0.337
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.720	-1.096	0.343
y	-1.096	-33.745	0.396
z	0.343	0.396	-32.171

Traceless
	x	y	z
x	-0.762	-1.096	0.343
y	-1.096	-0.799	0.396
z	0.343	0.396	1.561

Polar
3z²-r²	3.123
x²-y²	0.025
xy	-1.096
xz	0.343
yz	0.396

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

	x	y	z
x	8.930	-1.494	-0.209
y	-1.494	7.105	0.491
z	-0.209	0.491	7.156

<r²> (average value of r²) Å²

<r²>	154.861
(<r²>)^1/2	12.444

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

using model chemistry: B3LYP/6-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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

using model chemistry: B3LYP/6-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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