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	-196.534980
Energy at 298.15K	-196.545149
Nuclear repulsion energy	169.368240

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	3232	3104	23.53
2	A	3155	3029	6.81
3	A	3134	3009	33.41
4	A	3113	2989	40.90
5	A	3108	2985	61.03
6	A	3075	2953	21.78
7	A	3056	2935	11.07
8	A	3042	2921	34.70
9	A	3034	2914	27.52
10	A	3010	2890	23.33
11	A	1733	1665	9.12
12	A	1539	1478	3.73
13	A	1529	1468	5.80
14	A	1523	1462	0.44
15	A	1510	1450	2.13
16	A	1476	1417	0.82
17	A	1439	1382	1.04
18	A	1402	1347	1.08
19	A	1346	1292	0.57
20	A	1336	1283	0.35
21	A	1313	1261	6.01
22	A	1282	1231	0.13
23	A	1209	1161	0.40
24	A	1124	1080	0.74
25	A	1060	1018	4.27
26	A	1043	1001	5.68
27	A	1033	992	5.74
28	A	959	921	0.46
29	A	938	901	35.54
30	A	896	860	5.98
31	A	884	849	0.32
32	A	756	726	2.45
33	A	644	619	7.28
34	A	437	419	1.34
35	A	383	368	0.10
36	A	252	242	0.02
37	A	232	222	0.08
38	A	106	102	0.02
39	A	98	94	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30220.1 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 29020.3 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 B3LYP/6-31G*

A	B	C
0.60815	0.07011	0.06903

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	2.485	-0.216	-0.304
C2	1.419	0.341	0.272
C3	0.074	-0.314	0.433
C4	-1.057	0.449	-0.283
C5	-2.432	-0.196	-0.079
H6	3.430	0.313	-0.397
H7	2.455	-1.229	-0.703
H8	1.498	1.361	0.655
H9	0.118	-1.345	0.060
H10	-0.173	-0.379	1.505
H11	-1.080	1.486	0.081
H12	-0.826	0.505	-1.355
H13	-3.216	0.365	-0.600
H14	-2.447	-1.224	-0.462
H15	-2.698	-0.235	0.984

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3335	2.5231	3.6039	4.9217	1.0870	1.0886	2.0932	2.6479	3.2192	3.9696	3.5476	5.7380	5.0364	5.3409
C2	1.3335		1.5049	2.5398	3.9040	2.1194	2.1182	1.0921	2.1411	2.1388	2.7559	2.7771	4.7164	4.2353	4.2183
C3	2.5231	1.5049		1.5406	2.5603	3.5136	2.7921	2.2092	1.0983	1.1014	2.1669	2.1626	3.5145	2.8262	2.8276
C4	3.6039	2.5398	1.5406		1.5321	4.4906	3.9145	2.8704	2.1717	2.1589	1.0990	1.0979	2.1837	2.1827	2.1832
C5	4.9217	3.9040	2.5603	1.5321		5.8923	5.0329	4.2903	2.7996	2.7648	2.1637	2.1669	1.0959	1.0969	1.0971
H6	1.0870	2.1194	3.5136	4.4906	5.8923		1.8495	2.4371	3.7323	4.1326	4.6851	4.3666	6.6492	6.0751	6.3059
H7	1.0886	2.1182	2.7921	3.9145	5.0329	1.8495		3.0765	2.4610	3.5356	4.5255	3.7674	5.8911	4.9076	5.5123
H8	2.0932	1.0921	2.2092	2.8704	4.2903	2.4371	3.0765		3.0958	2.5574	2.6447	3.1894	4.9788	4.8472	4.5016
H9	2.6479	2.1411	1.0983	2.1717	2.7996	3.7323	2.4610	3.0958		1.7628	3.0744	2.5126	3.8041	2.6199	3.1649
H10	3.2192	2.1388	1.1014	2.1589	2.7648	4.1326	3.5356	2.5574	1.7628		2.5156	3.0631	3.7738	3.1233	2.5824
H11	3.9696	2.7559	2.1669	1.0990	2.1637	4.6851	4.5255	2.6447	3.0744	2.5156		1.7568	2.5060	3.0835	2.5290
H12	3.5476	2.7771	2.1626	1.0979	2.1669	4.3666	3.7674	3.1894	2.5126	3.0631	1.7568		2.5100	2.5327	3.0857
H13	5.7380	4.7164	3.5145	2.1837	1.0959	6.6492	5.8911	4.9788	3.8041	3.7738	2.5060	2.5100		1.7708	1.7712
H14	5.0364	4.2353	2.8262	2.1827	1.0969	6.0751	4.9076	4.8472	2.6199	3.1233	3.0835	2.5327	1.7708		1.7700
H15	5.3409	4.2183	2.8276	2.1832	1.0971	6.3059	5.5123	4.5016	3.1649	2.5824	2.5290	3.0857	1.7712	1.7700

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	125.367	C1	C2	H8	118.969
C2	C1	H6	121.901	C2	C1	H7	121.656
C2	C3	C4	113.010	C2	C3	H9	109.684
C2	C3	H10	109.318	C3	C2	H8	115.660
C3	C4	C5	112.865	C3	C4	H11	109.214
C3	C4	H12	108.940	C4	C3	H9	109.623
C4	C3	H10	108.461	C4	C5	H13	111.307
C4	C5	H14	111.167	C4	C5	H15	111.194
C5	C4	H11	109.541	C5	C4	H12	109.860
H6	C1	H7	116.442	H9	C3	H10	106.530
H11	C4	H12	106.199	H13	C5	H14	107.705
H13	C5	H15	107.731	H14	C5	H15	107.557

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.342
2	C	-0.041
3	C	-0.294
4	C	-0.248
5	C	-0.442
6	H	0.136
7	H	0.133
8	H	0.122
9	H	0.135
10	H	0.139
11	H	0.132
12	H	0.141
13	H	0.144
14	H	0.143
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
	-0.342	0.082	0.068	0.358
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.381	0.150	-0.517
y	0.150	-32.345	0.996
z	-0.517	0.996	-33.772

Traceless
	x	y	z
x	-0.323	0.150	-0.517
y	0.150	1.232	0.996
z	-0.517	0.996	-0.909

Polar
3z²-r²	-1.818
x²-y²	-1.037
xy	0.150
xz	-0.517
yz	0.996

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

	x	y	z
x	10.342	-0.331	-0.948
y	-0.331	7.178	0.640
z	-0.948	0.640	6.233

<r²> (average value of r²) Å²

<r²>	179.549
(<r²>)^1/2	13.400

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-196.534588
Energy at 298.15K	-196.544833
HF Energy	-196.534588
Nuclear repulsion energy	172.674769

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	3233	3105	22.40
2	A	3155	3030	6.66
3	A	3130	3006	33.48
4	A	3122	2998	39.16
5	A	3109	2985	43.99
6	A	3070	2948	35.99
7	A	3060	2938	26.72
8	A	3046	2925	22.40
9	A	3031	2911	32.10
10	A	3016	2896	27.98
11	A	1732	1663	7.27
12	A	1538	1477	2.49
13	A	1530	1469	7.46
14	A	1520	1459	0.29
15	A	1510	1450	4.65
16	A	1476	1418	0.88
17	A	1443	1386	4.50
18	A	1395	1339	5.92
19	A	1375	1320	2.11
20	A	1337	1284	1.38
21	A	1305	1253	0.11
22	A	1272	1222	1.70
23	A	1205	1157	0.42
24	A	1108	1064	4.60
25	A	1076	1034	2.78
26	A	1040	998	9.30
27	A	1023	982	1.59
28	A	939	902	15.74
29	A	937	900	23.35
30	A	895	860	0.27
31	A	868	833	1.97
32	A	779	748	3.66
33	A	645	619	6.84
34	A	434	417	0.39
35	A	390	375	1.60
36	A	300	288	0.20
37	A	224	215	0.14
38	A	123	118	0.02
39	A	94	90	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30240.5 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 29040.0 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
0.30384	0.09866	0.08427

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	-2.113	0.572	0.118
C2	-1.194	-0.245	-0.398
C3	-0.073	-0.896	0.367
C4	1.330	-0.524	-0.161
C5	1.682	0.955	0.023
H6	-2.900	1.009	-0.491
H7	-2.116	0.834	1.174
H8	-1.232	-0.475	-1.465
H9	-0.186	-1.989	0.306
H10	-0.149	-0.632	1.430
H11	2.073	-1.146	0.354
H12	1.394	-0.789	-1.226
H13	2.682	1.175	-0.369
H14	0.965	1.603	-0.493
H15	1.672	1.233	1.085

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3338	2.5260	3.6233	3.8157	1.0870	1.0884	2.0929	3.2108	2.6509	4.5314	3.9947	4.8568	3.3027	3.9617
C2	1.3338		1.5051	2.5497	3.1450	2.1196	2.1182	1.0924	2.1336	2.1406	3.4716	2.7711	4.1278	2.8432	3.5490
C3	2.5260	1.5051		1.5436	2.5741	3.5157	2.7964	2.2081	1.1005	1.0985	2.1606	2.1676	3.5242	2.8389	2.8448
C4	3.6233	2.5497	1.5436		1.5315	4.5110	3.9366	2.8747	2.1591	2.1744	1.0980	1.0993	2.1816	2.1826	2.1804
C5	3.8157	3.1450	2.5741	1.5315		4.6119	3.9710	3.5713	3.4986	2.8021	2.1628	2.1642	1.0960	1.0954	1.0972
H6	1.0870	2.1196	3.5157	4.5110	4.6119		1.8495	2.4361	4.1218	3.7351	5.4859	4.7131	5.5860	3.9108	4.8415
H7	1.0884	2.1182	2.7964	3.9366	3.9710	1.8495		3.0762	3.5280	2.4659	4.7056	4.5513	5.0516	3.5869	3.8101
H8	2.0929	1.0924	2.2081	2.8747	3.5713	2.4361	3.0762		2.5536	3.0949	3.8319	2.6555	4.3865	3.1762	4.2250
H9	3.2108	2.1336	1.1005	2.1591	3.4986	4.1218	3.5280	2.5536		1.7630	2.4121	2.5067	4.3237	3.8552	3.8001
H10	2.6509	2.1406	1.0985	2.1744	2.8021	3.7351	2.4659	3.0949	1.7630		2.5223	3.0756	3.8101	3.1514	2.6292
H11	4.5314	3.4716	2.1606	1.0980	2.1628	5.4859	4.7056	3.8319	2.4121	2.5223		1.7562	2.5065	3.0822	2.5208
H12	3.9947	2.7711	2.1676	1.0993	2.1642	4.7131	4.5513	2.6555	2.5067	3.0756	1.7562		2.4997	2.5374	3.0824
H13	4.8568	4.1278	3.5242	2.1816	1.0960	5.5860	5.0516	4.3865	4.3237	3.8101	2.5065	2.4997		1.7733	1.7711
H14	3.3027	2.8432	2.8389	2.1826	1.0954	3.9108	3.5869	3.1762	3.8552	3.1514	3.0822	2.5374	1.7733		1.7678
H15	3.9617	3.5490	2.8448	2.1804	1.0972	4.8415	3.8101	4.2250	3.8001	2.6292	2.5208	3.0824	1.7711	1.7678

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	125.587	C1	C2	H8	118.887
C2	C1	H6	121.899	C2	C1	H7	121.635
C2	C3	C4	113.502	C2	C3	H9	108.950
C2	C3	H10	109.615	C3	C2	H8	115.526
C3	C4	C5	113.661	C3	C4	H11	108.575
C3	C4	H12	109.044	C4	C3	H9	108.321
C4	C3	H10	109.622	C4	C5	H13	111.172
C4	C5	H14	111.289	C4	C5	H15	111.002
C5	C4	H11	109.565	C5	C4	H12	109.598
H6	C1	H7	116.466	H9	C3	H10	106.589
H11	C4	H12	106.117	H13	C5	H14	108.037
H13	C5	H15	107.711	H14	C5	H15	107.461

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.341
2	C	-0.038
3	C	-0.296
4	C	-0.253
5	C	-0.438
6	H	0.137
7	H	0.134
8	H	0.122
9	H	0.141
10	H	0.135
11	H	0.133
12	H	0.132
13	H	0.141
14	H	0.153
15	H	0.139

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

	x	y	z	Total
	0.244	-0.214	-0.056	0.329
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.572	-1.115	0.344
y	-1.115	-33.643	0.402
z	0.344	0.402	-31.983

Traceless
	x	y	z
x	-0.758	-1.115	0.344
y	-1.115	-0.866	0.402
z	0.344	0.402	1.624

Polar
3z²-r²	3.248
x²-y²	0.072
xy	-1.115
xz	0.344
yz	0.402

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

	x	y	z
x	9.063	-1.424	-0.190
y	-1.424	7.211	0.459
z	-0.190	0.459	7.200

<r²> (average value of r²) Å²

<r²>	154.285
(<r²>)^1/2	12.421

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)