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 PBEPBE/6-31G*

	hartrees
Energy at 0K	-196.241332
Energy at 298.15K	-196.251358
Nuclear repulsion energy	168.815823

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3123	21.14
2	A	3087	3043	6.65
3	A	3064	3020	35.56
4	A	3059	3015	32.57
5	A	3052	3008	46.69
6	A	3015	2972	21.04
7	A	2994	2951	10.23
8	A	2979	2936	34.97
9	A	2970	2927	25.13
10	A	2942	2900	21.99
11	A	1684	1660	10.51
12	A	1490	1469	4.81
13	A	1481	1460	7.00
14	A	1474	1452	0.69
15	A	1458	1438	2.34
16	A	1426	1406	0.92
17	A	1388	1368	1.70
18	A	1350	1331	1.47
19	A	1303	1284	0.65
20	A	1294	1275	0.26
21	A	1264	1246	4.47
22	A	1240	1223	0.21
23	A	1173	1156	0.54
24	A	1091	1075	1.50
25	A	1045	1030	1.90
26	A	1014	1000	5.75
27	A	998	984	10.03
28	A	940	927	0.69
29	A	889	877	35.00
30	A	873	861	7.45
31	A	856	844	1.10
32	A	735	725	3.40
33	A	626	617	8.06
34	A	423	417	1.31
35	A	374	369	0.13
36	A	248	245	0.02
37	A	224	221	0.09
38	A	103	102	0.03
39	A	94	93	0.07

Unscaled Zero Point Vibrational Energy (zpe) 29444.1 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 29023.0 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 PBEPBE/6-31G*

A	B	C
0.60241	0.06985	0.06878

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.492	-0.219	-0.304
C2	1.418	0.344	0.273
C3	0.074	-0.311	0.436
C4	-1.059	0.448	-0.287
C5	-2.434	-0.197	-0.079
H6	3.443	0.314	-0.401
H7	2.459	-1.242	-0.698
H8	1.496	1.374	0.652
H9	0.118	-1.353	0.066
H10	-0.180	-0.371	1.514
H11	-1.081	1.495	0.070
H12	-0.824	0.497	-1.367
H13	-3.226	0.361	-0.607
H14	-2.448	-1.236	-0.455
H15	-2.702	-0.229	0.992

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3421	2.5303	3.6127	4.9306	1.0949	1.0968	2.1077	2.6568	3.2355	3.9799	3.5547	5.7546	5.0458	5.3532
C2	1.3421		1.5046	2.5420	3.9059	2.1343	2.1310	1.1006	2.1482	2.1467	2.7590	2.7820	4.7267	4.2399	4.2220
C3	2.5303	1.5046		1.5427	2.5621	3.5278	2.8007	2.2160	1.1067	1.1100	2.1744	2.1694	3.5247	2.8299	2.8323
C4	3.6127	2.5420	1.5427		1.5328	4.5056	3.9245	2.8756	2.1798	2.1651	1.1072	1.1060	2.1919	2.1893	2.1897
C5	4.9306	3.9059	2.5621	1.5328		5.9080	5.0415	4.2953	2.8048	2.7654	2.1722	2.1754	1.1035	1.1047	1.1049
H6	1.0949	2.1343	3.5278	4.5056	5.9080		1.8644	2.4544	3.7491	4.1556	4.6993	4.3788	6.6722	6.0922	6.3248
H7	1.0968	2.1310	2.8007	3.9245	5.0415	1.8644		3.0974	2.4657	3.5527	4.5403	3.7750	5.9073	4.9136	5.5251
H8	2.1077	1.1006	2.2160	2.8756	4.2953	2.4544	3.0974		3.1117	2.5693	2.6444	3.1979	4.9907	4.8577	4.5070
H9	2.6568	2.1482	1.1067	2.1798	2.8048	3.7491	2.4657	3.1117		1.7753	3.0902	2.5224	3.8169	2.6209	3.1741
H10	3.2355	2.1467	1.1100	2.1651	2.7654	4.1556	3.5527	2.5693	1.7753		2.5258	3.0772	3.7830	3.1257	2.5794
H11	3.9799	2.7590	2.1744	1.1072	2.1722	4.6993	4.5403	2.6444	3.0902	2.5258		1.7684	2.5192	3.0994	2.5401
H12	3.5547	2.7820	2.1694	1.1060	2.1754	4.3788	3.7750	3.1979	2.5224	3.0772	1.7684		2.5227	2.5444	3.1016
H13	5.7546	4.7267	3.5247	2.1919	1.1035	6.6722	5.9073	4.9907	3.8169	3.7830	2.5192	2.5227		1.7827	1.7832
H14	5.0458	4.2399	2.8299	2.1893	1.1047	6.0922	4.9136	4.8577	2.6209	3.1257	3.0994	2.5444	1.7827		1.7814
H15	5.3532	4.2220	2.8323	2.1897	1.1049	6.3248	5.5251	4.5070	3.1741	2.5794	2.5401	3.1016	1.7832	1.7814

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	125.356	C1	C2	H8	118.946
C2	C1	H6	121.951	C2	C1	H7	121.472
C2	C3	C4	113.051	C2	C3	H9	109.763
C2	C3	H10	109.451	C3	C2	H8	115.690
C3	C4	C5	112.830	C3	C4	H11	109.173
C3	C4	H12	108.860	C4	C3	H9	109.621
C4	C3	H10	108.303	C4	C5	H13	111.454
C4	C5	H14	111.172	C4	C5	H15	111.195
C5	C4	H11	109.679	C5	C4	H12	109.999
H6	C1	H7	116.576	H9	C3	H10	106.426
H11	C4	H12	106.070	H13	C5	H14	107.669
H13	C5	H15	107.700	H14	C5	H15	107.460

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.360
2	C	-0.046
3	C	-0.328
4	C	-0.281
5	C	-0.483
6	H	0.146
7	H	0.142
8	H	0.131
9	H	0.149
10	H	0.154
11	H	0.148
12	H	0.157
13	H	0.159
14	H	0.157
15	H	0.156

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

	x	y	z	Total
	-0.379	0.080	0.067	0.393
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.205	0.178	-0.544
y	0.178	-32.219	0.994
z	-0.544	0.994	-33.739

Traceless
	x	y	z
x	-0.226	0.178	-0.544
y	0.178	1.253	0.994
z	-0.544	0.994	-1.027

Polar
3z²-r²	-2.055
x²-y²	-0.986
xy	0.178
xz	-0.544
yz	0.994

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

	x	y	z
x	10.737	-0.294	-0.942
y	-0.294	7.357	0.625
z	-0.942	0.625	6.354

<r²> (average value of r²) Å²

<r²>	180.183
(<r²>)^1/2	13.423

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-196.241132
Energy at 298.15K	-196.251240
HF Energy	-196.241132
Nuclear repulsion energy	172.262328

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3123	20.18
2	A	3087	3043	6.49
3	A	3064	3020	31.51
4	A	3061	3017	37.41
5	A	3054	3010	31.06
6	A	3009	2966	30.05
7	A	2998	2956	24.28
8	A	2982	2939	22.87
9	A	2967	2924	29.21
10	A	2952	2909	26.28
11	A	1683	1659	8.27
12	A	1490	1469	3.24
13	A	1481	1460	8.74
14	A	1469	1448	0.41
15	A	1458	1437	5.85
16	A	1426	1406	0.93
17	A	1391	1371	6.27
18	A	1344	1324	4.68
19	A	1325	1306	1.52
20	A	1294	1275	1.44
21	A	1260	1242	0.09
22	A	1231	1214	2.41
23	A	1168	1151	0.44
24	A	1075	1060	2.59
25	A	1057	1042	4.80
26	A	1003	989	10.86
27	A	991	977	2.36
28	A	920	907	1.32
29	A	890	878	38.50
30	A	867	854	0.52
31	A	852	840	2.00
32	A	759	748	4.73
33	A	628	619	7.56
34	A	422	416	0.39
35	A	379	374	1.97
36	A	293	289	0.20
37	A	220	216	0.18
38	A	123	121	0.02
39	A	91	89	0.06

Unscaled Zero Point Vibrational Energy (zpe) 29465.5 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 29044.1 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 PBEPBE/6-31G*

A	B	C
0.29943	0.09922	0.08443

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.107	0.577	0.117
C2	-1.190	-0.258	-0.397
C3	-0.067	-0.904	0.369
C4	1.334	-0.520	-0.160
C5	1.666	0.965	0.021
H6	-2.900	1.016	-0.497
H7	-2.103	0.848	1.180
H8	-1.232	-0.498	-1.471
H9	-0.174	-2.006	0.308
H10	-0.146	-0.637	1.440
H11	2.090	-1.139	0.359
H12	1.400	-0.789	-1.232
H13	2.666	1.204	-0.381
H14	0.928	1.603	-0.493
H15	1.657	1.245	1.090

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3425	2.5337	3.6223	3.7950	1.0950	1.0967	2.1079	3.2317	2.6594	4.5407	3.9988	4.8401	3.2622	3.9454
C2	1.3425		1.5054	2.5483	3.1349	2.1347	2.1314	1.1010	2.1416	2.1473	3.4792	2.7729	4.1236	2.8213	3.5463
C3	2.5337	1.5054		1.5457	2.5727	3.5305	2.8058	2.2151	1.1087	1.1069	2.1696	2.1749	3.5321	2.8324	2.8481
C4	3.6223	2.5483	1.5457		1.5324	4.5167	3.9341	2.8811	2.1682	2.1825	1.1061	1.1075	2.1901	2.1876	2.1869
C5	3.7950	3.1349	2.5727	1.5324		4.5964	3.9452	3.5728	3.5065	2.8044	2.1721	2.1719	1.1034	1.1034	1.1050
H6	1.0950	2.1347	3.5305	4.5167	4.5964		1.8644	2.4543	4.1487	3.7516	5.5024	4.7216	5.5707	3.8734	4.8316
H7	1.0967	2.1314	2.8058	3.9341	3.9452	1.8644		3.0977	3.5531	2.4707	4.7118	4.5575	5.0303	3.5437	3.7823
H8	2.1079	1.1010	2.2151	2.8811	3.5728	2.4543	3.0977		2.5607	3.1102	3.8459	2.6589	4.3907	3.1683	4.2358
H9	3.2317	2.1416	1.1087	2.1682	3.5065	4.1487	3.5531	2.5607		1.7765	2.4250	2.5166	4.3412	3.8584	3.8124
H10	2.6594	2.1473	1.1069	2.1825	2.8044	3.7516	2.4707	3.1102	1.7765		2.5337	3.0913	3.8226	3.1485	2.6300
H11	4.5407	3.4792	2.1696	1.1061	2.1721	5.5024	4.7118	3.8459	2.4250	2.5337		1.7688	2.5234	3.0977	2.5306
H12	3.9988	2.7729	2.1749	1.1075	2.1719	4.7216	4.5575	2.6589	2.5166	3.0913	1.7688		2.5099	2.5483	3.0976
H13	4.8401	4.1236	3.5321	2.1901	1.1034	5.5707	5.0303	4.3907	4.3412	3.8226	2.5234	2.5099		1.7866	1.7836
H14	3.2622	2.8213	2.8324	2.1876	1.1034	3.8734	3.5437	3.1683	3.8584	3.1485	3.0977	2.5483	1.7866		1.7794
H15	3.9454	3.5463	2.8481	2.1869	1.1050	4.8316	3.7823	4.2358	3.8124	2.6300	2.5306	3.0976	1.7836	1.7794

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	125.569	C1	C2	H8	118.902
C2	C1	H6	121.948	C2	C1	H7	121.478
C2	C3	C4	113.272	C2	C3	H9	109.075
C2	C3	H10	109.634	C3	C2	H8	115.525
C3	C4	C5	113.396	C3	C4	H11	108.670
C3	C4	H12	108.997	C4	C3	H9	108.409
C4	C3	H10	109.619	C4	C5	H13	111.343
C4	C5	H14	111.145	C4	C5	H15	110.991
C5	C4	H11	109.765	C5	C4	H12	109.667
H6	C1	H7	116.573	H9	C3	H10	106.606
H11	C4	H12	106.080	H13	C5	H14	108.103
H13	C5	H15	107.729	H14	C5	H15	107.360

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.359
2	C	-0.043
3	C	-0.331
4	C	-0.286
5	C	-0.478
6	H	0.146
7	H	0.143
8	H	0.131
9	H	0.156
10	H	0.149
11	H	0.149
12	H	0.147
13	H	0.155
14	H	0.167
15	H	0.154

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

	x	y	z	Total
	0.266	-0.220	-0.052	0.349
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.468	-1.156	0.374
y	-1.156	-33.513	0.421
z	0.374	0.421	-31.884

Traceless
	x	y	z
x	-0.769	-1.156	0.374
y	-1.156	-0.838	0.421
z	0.374	0.421	1.607

Polar
3z²-r²	3.214
x²-y²	0.046
xy	-1.156
xz	0.374
yz	0.421

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

	x	y	z
x	9.336	-1.428	-0.147
y	-1.428	7.425	0.452
z	-0.147	0.452	7.358

<r²> (average value of r²) Å²

<r²>	154.158
(<r²>)^1/2	12.416

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

using model chemistry: PBEPBE/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

	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: PBEPBE/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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