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 MP2=FULL/6-311G*

	hartrees
Energy at 0K	-195.952706
Energy at 298.15K	-195.962934
HF Energy	-195.175199
Nuclear repulsion energy	170.118989

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 MP2=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3103	16.53
2	A	3182	3014	4.69
3	A	3170	3003	31.61
4	A	3166	2999	31.61
5	A	3164	2997	41.14
6	A	3133	2967	17.28
7	A	3111	2946	3.18
8	A	3079	2917	40.63
9	A	3075	2913	24.42
10	A	3061	2899	14.84
11	A	1708	1618	7.27
12	A	1546	1465	11.04
13	A	1541	1459	9.75
14	A	1532	1451	1.30
15	A	1523	1442	2.95
16	A	1475	1397	2.33
17	A	1448	1372	5.46
18	A	1406	1332	0.42
19	A	1359	1287	0.51
20	A	1336	1265	0.36
21	A	1313	1243	0.48
22	A	1295	1227	0.11
23	A	1221	1157	0.39
24	A	1139	1079	1.64
25	A	1092	1034	1.23
26	A	1054	999	4.63
27	A	1019	965	20.16
28	A	977	926	1.22
29	A	910	862	8.63
30	A	904	856	40.27
31	A	891	844	1.99
32	A	751	712	2.80
33	A	646	612	11.58
34	A	444	421	1.08
35	A	389	368	0.26
36	A	255	241	0.03
37	A	238	225	0.12
38	A	104	98	0.01
39	A	96	91	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30515.4 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 28901.1 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 MP2=FULL/6-311G*

A	B	C
0.59464	0.07128	0.07049

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.455	-0.238	-0.315
C2	1.409	0.356	0.274
C3	0.068	-0.283	0.475
C4	-1.038	0.430	-0.310
C5	-2.410	-0.197	-0.082
H6	3.399	0.277	-0.452
H7	2.394	-1.262	-0.673
H8	1.513	1.385	0.619
H9	0.114	-1.335	0.170
H10	-0.190	-0.272	1.542
H11	-1.061	1.487	-0.021
H12	-0.785	0.404	-1.375
H13	-3.186	0.318	-0.653
H14	-2.415	-1.248	-0.386
H15	-2.689	-0.155	0.975

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3389	2.5139	3.5562	4.8708	1.0845	1.0862	2.0965	2.6303	3.2311	3.9271	3.4685	5.6784	4.9735	5.3034
C2	1.3389		1.4989	2.5171	3.8758	2.1193	2.1173	1.0906	2.1329	2.1350	2.7327	2.7449	4.6881	4.1989	4.1890
C3	2.5139	1.4989		1.5320	2.5418	3.5021	2.7716	2.2116	1.0962	1.0979	2.1569	2.1493	3.4964	2.7995	2.8051
C4	3.5562	2.5171	1.5320		1.5257	4.4421	3.8433	2.8784	2.1615	2.1538	1.0960	1.0951	2.1781	2.1713	2.1717
C5	4.8708	3.8758	2.5418	1.5257		5.8404	4.9558	4.2883	2.7801	2.7518	2.1589	2.1622	1.0927	1.0934	1.0934
H6	1.0845	2.1193	3.5021	4.4421	5.8404		1.8518	2.4354	3.7121	4.1416	4.6411	4.2864	6.5884	6.0108	6.2676
H7	1.0862	2.1173	2.7716	3.8433	4.9558	1.8518		3.0746	2.4319	3.5437	4.4626	3.6565	5.7993	4.8170	5.4562
H8	2.0965	1.0906	2.2116	2.8784	4.2883	2.4354	3.0746		3.0920	2.5488	2.6544	3.1969	4.9840	4.8344	4.4896
H9	2.6303	2.1329	1.0962	2.1615	2.7801	3.7121	2.4319	3.0920		1.7614	3.0626	2.4938	3.7817	2.5905	3.1453
H10	3.2311	2.1350	1.0979	2.1538	2.7518	4.1416	3.5437	2.5488	1.7614		2.5086	3.0522	3.7607	3.1014	2.5653
H11	3.9271	2.7327	2.1569	1.0960	2.1589	4.6411	4.4626	2.6544	3.0626	2.5086		1.7556	2.5062	3.0729	2.5174
H12	3.4685	2.7449	2.1493	1.0951	2.1622	4.2864	3.6565	3.1969	2.4938	3.0522	1.7556		2.5090	2.5223	3.0753
H13	5.6784	4.6881	3.4964	2.1781	1.0927	6.5884	5.7993	4.9840	3.7817	3.7607	2.5062	2.5090		1.7660	1.7664
H14	4.9735	4.1989	2.7995	2.1713	1.0934	6.0108	4.8170	4.8344	2.5905	3.1014	3.0729	2.5223	1.7660		1.7661
H15	5.3034	4.1890	2.8051	2.1717	1.0934	6.2676	5.4562	4.4896	3.1453	2.5653	2.5174	3.0753	1.7664	1.7661

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	124.622	C1	C2	H8	118.935
C2	C1	H6	121.621	C2	C1	H7	121.288
C2	C3	C4	112.293	C2	C3	H9	109.571
C2	C3	H10	109.639	C3	C2	H8	116.428
C3	C4	C5	112.457	C3	C4	H11	109.193
C3	C4	H12	108.648	C4	C3	H9	109.539
C4	C3	H10	108.847	C4	C5	H13	111.509
C4	C5	H14	110.917	C4	C5	H15	110.948
C5	C4	H11	109.777	C5	C4	H12	110.089
H6	C1	H7	117.091	H9	C3	H10	106.797
H11	C4	H12	106.490	H13	C5	H14	107.768
H13	C5	H15	107.807	H14	C5	H15	107.730

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-195.953102
Energy at 298.15K	-195.963416
HF Energy	-195.174183
Nuclear repulsion energy	173.884001

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 MP2=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3276	3103	15.59
2	A	3181	3013	4.28
3	A	3177	3009	30.02
4	A	3166	2999	31.76
5	A	3162	2995	28.20
6	A	3127	2961	25.20
7	A	3117	2952	19.35
8	A	3078	2915	19.74
9	A	3076	2913	33.04
10	A	3065	2903	24.02
11	A	1708	1617	5.79
12	A	1546	1464	7.81
13	A	1541	1459	13.14
14	A	1531	1450	1.28
15	A	1523	1442	6.19
16	A	1476	1398	2.71
17	A	1451	1374	9.01
18	A	1398	1324	1.06
19	A	1378	1305	0.32
20	A	1336	1265	1.09
21	A	1312	1242	0.63
22	A	1285	1217	1.33
23	A	1216	1152	0.37
24	A	1123	1064	1.64
25	A	1099	1041	4.80
26	A	1037	982	3.78
27	A	1019	965	18.55
28	A	956	905	1.85
29	A	904	857	46.42
30	A	901	854	0.91
31	A	886	840	1.26
32	A	787	746	3.97
33	A	647	613	10.48
34	A	438	415	0.35
35	A	404	382	2.06
36	A	302	286	0.27
37	A	237	224	0.05
38	A	119	113	0.05
39	A	91	86	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30535.5 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 28920.2 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 MP2=FULL/6-311G*

A	B	C
0.29630	0.10349	0.08706

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.062	0.578	0.123
C2	-1.169	-0.272	-0.400
C3	-0.055	-0.922	0.364
C4	1.329	-0.511	-0.155
C5	1.604	0.980	0.017
H6	-2.845	1.023	-0.482
H7	-2.036	0.846	1.175
H8	-1.231	-0.515	-1.462
H9	-0.154	-2.013	0.290
H10	-0.140	-0.666	1.426
H11	2.092	-1.091	0.375
H12	1.412	-0.784	-1.214
H13	2.605	1.241	-0.334
H14	0.882	1.582	-0.537
H15	1.534	1.266	1.071

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3390	2.5175	3.5728	3.6896	1.0847	1.0861	2.0963	3.2218	2.6347	4.4843	3.9642	4.7362	3.1796	3.7820
C2	1.3390		1.4991	2.5218	3.0711	2.1196	2.1172	1.0911	2.1298	2.1329	3.4508	2.7549	4.0667	2.7682	3.4402
C3	2.5175	1.4991		1.5345	2.5473	3.5049	2.7771	2.2097	1.0971	1.0964	2.1538	2.1586	3.4987	2.8213	2.7952
C4	3.5728	2.5218	1.5345		1.5251	4.4593	3.8648	2.8748	2.1573	2.1642	1.0955	1.0963	2.1741	2.1737	2.1684
C5	3.6896	3.0711	2.5473	1.5251		4.4774	3.8218	3.5299	3.4809	2.7808	2.1573	2.1596	1.0928	1.0917	1.0939
H6	1.0847	2.1196	3.5049	4.4593	4.4774		1.8520	2.4349	4.1295	3.7164	5.4389	4.6830	5.4568	3.7691	4.6525
H7	1.0861	2.1172	2.7771	3.8648	3.8218	1.8520		3.0744	3.5355	2.4386	4.6300	4.5008	4.8962	3.4617	3.5958
H8	2.0963	1.0911	2.2097	2.8748	3.5299	2.4349	3.0744		2.5446	3.0912	3.8410	2.6692	4.3671	3.1172	4.1511
H9	3.2218	2.1298	1.0971	2.1573	3.4809	4.1295	3.5355	2.5446		1.7618	2.4292	2.4946	4.3110	3.8310	3.7692
H10	2.6347	2.1329	1.0964	2.1642	2.7808	3.7164	2.4386	3.0912	1.7618		2.5037	3.0647	3.7774	3.1544	2.5807
H11	4.4843	3.4508	2.1538	1.0955	2.1573	5.4389	4.6300	3.8410	2.4292	2.5037		1.7548	2.4905	3.0728	2.5204
H12	3.9642	2.7549	2.1586	1.0963	2.1596	4.6830	4.5008	2.6692	2.4946	3.0647	1.7548		2.5093	2.5178	3.0722
H13	4.7362	4.0667	3.4987	2.1741	1.0928	5.4568	4.8962	4.3671	4.3110	3.7774	2.4905	2.5093		1.7685	1.7671
H14	3.1796	2.7682	2.8213	2.1737	1.0917	3.7691	3.4617	3.1172	3.8310	3.1544	3.0728	2.5178	1.7685		1.7635
H15	3.7820	3.4402	2.7952	2.1684	1.0939	4.6525	3.5958	4.1511	3.7692	2.5807	2.5204	3.0722	1.7671	1.7635

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	124.909	C1	C2	H8	118.874
C2	C1	H6	121.625	C2	C1	H7	121.267
C2	C3	C4	112.454	C2	C3	H9	109.261
C2	C3	H10	109.546	C3	C2	H8	116.212
C3	C4	C5	112.722	C3	C4	H11	108.809
C3	C4	H12	109.138	C4	C3	H9	108.984
C4	C3	H10	109.566	C4	C5	H13	111.219
C4	C5	H14	111.255	C4	C5	H15	110.697
C5	C4	H11	109.723	C5	C4	H12	109.860
H6	C1	H7	117.107	H9	C3	H10	106.870
H11	C4	H12	106.384	H13	C5	H14	108.113
H13	C5	H15	107.826	H14	C5	H15	107.578

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-311G*

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: MP2=FULL/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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