CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C1	¹A
1	2	yes	C1	¹A

Conformer 1 (C1)

Jump to S1C2

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-196.539962
Energy at 298.15K	-196.550139
HF Energy	-196.539962
Nuclear repulsion energy	170.502877

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	3098	16.89
2	A	3157	3018	4.35
3	A	3146	3007	26.26
4	A	3124	2986	35.86
5	A	3117	2980	57.54
6	A	3090	2954	16.74
7	A	3070	2935	5.61
8	A	3048	2914	38.29
9	A	3045	2911	29.31
10	A	3029	2896	16.76
11	A	1738	1662	14.94
12	A	1506	1440	7.08
13	A	1505	1438	8.45
14	A	1492	1426	0.68
15	A	1484	1419	4.30
16	A	1462	1397	1.33
17	A	1414	1352	3.32
18	A	1393	1331	0.49
19	A	1341	1282	0.67
20	A	1329	1270	0.08
21	A	1305	1248	1.44
22	A	1275	1219	0.22
23	A	1205	1152	0.36
24	A	1126	1077	0.72
25	A	1070	1023	2.78
26	A	1045	999	5.46
27	A	1031	985	4.36
28	A	967	925	1.78
29	A	962	920	49.52
30	A	899	859	5.98
31	A	878	839	0.65
32	A	741	709	2.54
33	A	652	624	9.36
34	A	446	426	1.33
35	A	389	372	0.18
36	A	243	232	0.05
37	A	227	217	0.08
38	A	102	98	0.06
39	A	75	72	0.03

Unscaled Zero Point Vibrational Energy (zpe) 30185.1 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 28857.0 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 wB97X-D/cc-pVTZ

A	B	C
0.61006	0.07127	0.07021

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.462	-0.223	-0.302
C2	1.410	0.344	0.266
C3	0.071	-0.304	0.439
C4	-1.047	0.447	-0.285
C5	-2.411	-0.200	-0.079
H6	3.404	0.299	-0.405
H7	2.420	-1.236	-0.687
H8	1.494	1.363	0.635
H9	0.114	-1.334	0.079
H10	-0.170	-0.350	1.506
H11	-1.074	1.481	0.069
H12	-0.814	0.491	-1.351
H13	-3.193	0.351	-0.602
H14	-2.417	-1.225	-0.454
H15	-2.672	-0.231	0.980

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3234	2.5045	3.5726	4.8781	1.0821	1.0842	2.0813	2.6252	3.1958	3.9429	3.5133	5.6921	4.9830	5.2919
C2	1.3234		1.4974	2.5202	3.8748	2.1044	2.1037	1.0869	2.1286	2.1250	2.7391	2.7537	4.6842	4.1981	4.1839
C3	2.5045	1.4974		1.5296	2.5380	3.4906	2.7670	2.2000	1.0926	1.0946	2.1529	2.1497	3.4885	2.7994	2.7971
C4	3.5726	2.5202	1.5296		1.5235	4.4552	3.8752	2.8532	2.1579	2.1480	1.0929	1.0920	2.1714	2.1680	2.1683
C5	4.8781	3.8748	2.5380	1.5235		5.8455	4.9784	4.2660	2.7732	2.7494	2.1524	2.1550	1.0901	1.0913	1.0913
H6	1.0821	2.1044	3.4906	4.4552	5.8455		1.8449	2.4213	3.7048	4.1045	4.6557	4.3272	6.6003	6.0174	6.2546
H7	1.0842	2.1037	2.7670	3.8752	4.9784	1.8449		3.0595	2.4320	3.5079	4.4905	3.7260	5.8341	4.8429	5.4518
H8	2.0813	1.0869	2.2000	2.8532	4.2660	2.4213	3.0595		3.0801	2.5416	2.6323	3.1673	4.9518	4.8140	4.4739
H9	2.6252	2.1286	1.0926	2.1579	2.7732	3.7048	2.4320	3.0801		1.7568	3.0561	2.4979	3.7743	2.5892	3.1294
H10	3.1958	2.1250	1.0946	2.1480	2.7494	4.1045	3.5079	2.5416	1.7568		2.4972	3.0473	3.7518	3.1074	2.5599
H11	3.9429	2.7391	2.1529	1.0929	2.1524	4.6557	4.4905	2.6323	3.0561	2.4972		1.7505	2.4931	3.0653	2.5131
H12	3.5133	2.7537	2.1497	1.0920	2.1550	4.3272	3.7260	3.1673	2.4979	3.0473	1.7505		2.4981	2.5134	3.0671
H13	5.6921	4.6842	3.4885	2.1714	1.0901	6.6003	5.8341	4.9518	3.7743	3.7518	2.4931	2.4981		1.7628	1.7642
H14	4.9830	4.1981	2.7994	2.1680	1.0913	6.0174	4.8429	4.8140	2.5892	3.1074	3.0653	2.5134	1.7628		1.7626
H15	5.2919	4.1839	2.7971	2.1683	1.0913	6.2546	5.4518	4.4739	3.1294	2.5599	2.5131	3.0671	1.7642	1.7626

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	125.099	C1	C2	H8	119.102
C2	C1	H6	121.728	C2	C1	H7	121.486
C2	C3	C4	112.723	C2	C3	H9	109.550
C2	C3	H10	109.148	C3	C2	H8	115.796
C3	C4	C5	112.459	C3	C4	H11	109.220
C3	C4	H12	109.025	C4	C3	H9	109.631
C4	C3	H10	108.739	C4	C5	H13	111.287
C4	C5	H14	110.942	C4	C5	H15	110.964
C5	C4	H11	109.609	C5	C4	H12	109.862
H6	C1	H7	116.786	H9	C3	H10	106.874
H11	C4	H12	106.484	H13	C5	H14	107.832
H13	C5	H15	107.948	H14	C5	H15	107.715

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.298
2	C	-0.107
3	C	-0.138
4	C	-0.156
5	C	-0.277
6	H	0.112
7	H	0.112
8	H	0.125
9	H	0.089
10	H	0.094
11	H	0.088
12	H	0.093
13	H	0.094
14	H	0.086
15	H	0.084

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

	x	y	z	Total
	-0.397	0.081	0.065	0.411
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.762	0.081	-0.573
y	0.081	-32.565	1.128
z	-0.573	1.128	-34.149

Traceless
	x	y	z
x	-0.405	0.081	-0.573
y	0.081	1.391	1.128
z	-0.573	1.128	-0.986

Polar
3z²-r²	-1.972
x²-y²	-1.197
xy	0.081
xz	-0.573
yz	1.128

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

	x	y	z
x	11.504	-0.370	-0.807
y	-0.370	8.177	0.419
z	-0.807	0.419	7.501

<r²> (average value of r²) Å²

<r²>	177.238
(<r²>)^1/2	13.313

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-196.540013
Energy at 298.15K	-196.550262
HF Energy	-196.540013
Nuclear repulsion energy	174.033700

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3098	16.13
2	A	3154	3015	3.40
3	A	3143	3004	28.20
4	A	3134	2996	37.70
5	A	3123	2985	41.61
6	A	3091	2955	24.42
7	A	3082	2946	25.98
8	A	3052	2917	25.36
9	A	3049	2915	25.97
10	A	3039	2905	25.27
11	A	1735	1659	12.40
12	A	1510	1444	4.49
13	A	1502	1436	11.78
14	A	1497	1431	1.43
15	A	1489	1424	5.21
16	A	1454	1390	2.44
17	A	1426	1363	6.15
18	A	1380	1320	1.91
19	A	1366	1306	0.34
20	A	1332	1273	0.78
21	A	1297	1240	0.57
22	A	1270	1215	1.41
23	A	1201	1148	0.18
24	A	1110	1062	3.92
25	A	1085	1037	2.98
26	A	1049	1003	9.32
27	A	1021	976	1.64
28	A	961	919	47.55
29	A	941	900	1.13
30	A	893	854	0.73
31	A	875	837	2.88
32	A	783	748	4.01
33	A	654	625	9.36
34	A	443	424	0.42
35	A	398	381	1.42
36	A	291	278	0.23
37	A	211	202	0.02
38	A	105	100	0.03
39	A	83	79	0.04

Unscaled Zero Point Vibrational Energy (zpe) 30233.6 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 28903.4 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 wB97X-D/cc-pVTZ

A	B	C
0.30343	0.10173	0.08632

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.084	0.572	0.119
C2	-1.184	-0.248	-0.397
C3	-0.071	-0.899	0.364
C4	1.321	-0.520	-0.160
C5	1.656	0.955	0.023
H6	-2.861	1.016	-0.488
H7	-2.074	0.826	1.173
H8	-1.228	-0.470	-1.459
H9	-0.188	-1.984	0.293
H10	-0.150	-0.640	1.423
H11	2.064	-1.128	0.358
H12	1.391	-0.785	-1.219
H13	2.655	1.181	-0.348
H14	0.947	1.590	-0.508
H15	1.618	1.232	1.079

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3220	2.5050	3.5860	3.7600	1.0817	1.0836	2.0762	3.1873	2.6282	4.4893	3.9633	4.8007	3.2575	3.8807
C2	1.3220		1.4969	2.5302	3.1122	2.1021	2.0995	1.0867	2.1175	2.1290	3.4489	2.7562	4.0968	2.8156	3.4954
C3	2.5050	1.4969		1.5347	2.5566	3.4897	2.7647	2.2012	1.0934	1.0932	2.1477	2.1579	3.5025	2.8268	2.8120
C4	3.5860	2.5302	1.5347		1.5236	4.4668	3.8876	2.8608	2.1507	2.1642	1.0917	1.0935	2.1702	2.1705	2.1662
C5	3.7600	3.1122	2.5566	1.5236		4.5459	3.9052	3.5417	3.4800	2.7865	2.1494	2.1541	1.0901	1.0899	1.0917
H6	1.0817	2.1021	3.4897	4.4668	4.5459		1.8473	2.4126	4.0938	3.7072	5.4381	4.6756	5.5207	3.8506	4.7503
H7	1.0836	2.0995	2.7647	3.8876	3.9052	1.8473		3.0535	3.4969	2.4320	4.6489	4.5084	4.9808	3.5405	3.7162
H8	2.0762	1.0867	2.2012	2.8608	3.5417	2.4126	3.0535		2.5390	3.0817	3.8174	2.6490	4.3636	3.1426	4.1760
H9	3.1873	2.1175	1.0934	2.1507	3.4800	4.0938	3.4969	2.5390		1.7558	2.4100	2.4939	4.3027	3.8344	3.7712
H10	2.6282	2.1290	1.0932	2.1642	2.7865	3.7072	2.4320	3.0817	1.7558		2.5053	3.0619	3.7845	3.1471	2.5983
H11	4.4893	3.4489	2.1477	1.0917	2.1494	5.4381	4.6489	3.8174	2.4100	2.5053		1.7482	2.4861	3.0639	2.5081
H12	3.9633	2.7562	2.1579	1.0935	2.1541	4.6756	4.5084	2.6490	2.4939	3.0619	1.7482		2.4942	2.5183	3.0655
H13	4.8007	4.0968	3.5025	2.1702	1.0901	5.5207	4.9808	4.3636	4.3027	3.7845	2.4861	2.4942		1.7643	1.7643
H14	3.2575	2.8156	2.8268	2.1705	1.0899	3.8506	3.5405	3.1426	3.8344	3.1471	3.0639	2.5183	1.7643		1.7598
H15	3.8807	3.4954	2.8120	2.1662	1.0917	4.7503	3.7162	4.1760	3.7712	2.5983	2.5081	3.0655	1.7643	1.7598

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	125.290	C1	C2	H8	118.750
C2	C1	H6	121.653	C2	C1	H7	121.244
C2	C3	C4	113.147	C2	C3	H9	108.662
C2	C3	H10	109.585	C3	C2	H8	115.954
C3	C4	C5	113.428	C3	C4	H11	108.536
C3	C4	H12	109.227	C4	C3	H9	108.674
C4	C3	H10	109.740	C4	C5	H13	111.179
C4	C5	H14	111.216	C4	C5	H15	110.764
C5	C4	H11	109.434	C5	C4	H12	109.697
H6	C1	H7	117.103	H9	C3	H10	106.827
H11	C4	H12	106.264	H13	C5	H14	108.064
H13	C5	H15	107.925	H14	C5	H15	107.541

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.300
2	C	-0.109
3	C	-0.150
4	C	-0.167
5	C	-0.280
6	H	0.114
7	H	0.114
8	H	0.129
9	H	0.102
10	H	0.092
11	H	0.094
12	H	0.089
13	H	0.095
14	H	0.094
15	H	0.084

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

	x	y	z	Total
	0.333	-0.235	-0.037	0.410
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.974	-1.271	0.344
y	-1.271	-34.013	0.418
z	0.344	0.418	-32.149

Traceless
	x	y	z
x	-0.893	-1.271	0.344
y	-1.271	-0.951	0.418
z	0.344	0.418	1.844

Polar
3z²-r²	3.688
x²-y²	0.038
xy	-1.271
xz	0.344
yz	0.418

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

	x	y	z
x	10.228	-1.110	-0.298
y	-1.110	8.549	0.386
z	-0.298	0.386	8.075

<r²> (average value of r²) Å²

<r²>	151.467
(<r²>)^1/2	12.307

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

using model chemistry: wB97X-D/cc-pVTZ

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: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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