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/cc-pVDZ

	hartrees
Energy at 0K	-195.875011
Energy at 298.15K	-195.885234
HF Energy	-195.155607
Nuclear repulsion energy	169.310295

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3298	3134	12.88
2	A	3196	3038	4.47
3	A	3185	3027	31.62
4	A	3184	3026	21.37
5	A	3180	3022	31.44
6	A	3143	2987	22.91
7	A	3122	2967	2.42
8	A	3084	2931	14.15
9	A	3082	2929	47.91
10	A	3066	2914	16.68
11	A	1711	1626	5.93
12	A	1506	1431	4.80
13	A	1499	1425	6.49
14	A	1491	1417	0.64
15	A	1478	1404	3.10
16	A	1452	1380	0.98
17	A	1414	1344	1.39
18	A	1385	1316	0.89
19	A	1329	1263	0.61
20	A	1316	1251	0.29
21	A	1286	1222	3.80
22	A	1267	1204	0.35
23	A	1201	1141	0.38
24	A	1128	1073	0.82
25	A	1092	1038	0.80
26	A	1040	989	5.73
27	A	1025	974	11.92
28	A	971	922	0.68
29	A	928	882	31.40
30	A	902	857	3.36
31	A	875	831	0.81
32	A	755	717	2.03
33	A	646	614	8.27
34	A	434	413	1.08
35	A	386	367	0.15
36	A	262	249	0.01
37	A	233	221	0.08
38	A	107	101	0.02
39	A	97	92	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30374.6 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 28868.0 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 MP2=FULL/cc-pVDZ

A	B	C
0.59209	0.07067	0.06979

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.470	-0.238	-0.311
C2	1.412	0.358	0.272
C3	0.068	-0.287	0.467
C4	-1.046	0.433	-0.307
C5	-2.419	-0.199	-0.080
H6	3.421	0.286	-0.440
H7	2.410	-1.271	-0.669
H8	1.512	1.396	0.617
H9	0.115	-1.344	0.151
H10	-0.191	-0.285	1.542
H11	-1.069	1.495	-0.004
H12	-0.796	0.422	-1.383
H13	-3.204	0.327	-0.645
H14	-2.423	-1.255	-0.399
H15	-2.693	-0.171	0.987

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3472	2.5254	3.5795	4.8950	1.0934	1.0951	2.1101	2.6423	3.2437	3.9532	3.5010	5.7127	4.9987	5.3249
C2	1.3472		1.5034	2.5263	3.8875	2.1325	2.1297	1.0988	2.1435	2.1446	2.7434	2.7606	4.7070	4.2144	4.2009
C3	2.5254	1.5034		1.5353	2.5480	3.5203	2.7825	2.2226	1.1049	1.1066	2.1657	2.1611	3.5104	2.8094	2.8126
C4	3.5795	2.5263	1.5353		1.5288	4.4709	3.8696	2.8850	2.1718	2.1600	1.1052	1.1044	2.1877	2.1804	2.1808
C5	4.8950	3.8875	2.5480	1.5288		5.8711	4.9811	4.2993	2.7907	2.7571	2.1680	2.1716	1.1014	1.1026	1.1026
H6	1.0934	2.1325	3.5203	4.4709	5.8711		1.8712	2.4487	3.7329	4.1603	4.6703	4.3233	6.6286	6.0439	6.2954
H7	1.0951	2.1297	2.7825	3.8696	4.9811	1.8712		3.0949	2.4374	3.5538	4.4943	3.6950	5.8371	4.8403	5.4768
H8	2.1101	1.0988	2.2226	2.8850	4.2993	2.4487	3.0949		3.1113	2.5662	2.6563	3.2059	4.9980	4.8523	4.5031
H9	2.6423	2.1435	1.1049	2.1718	2.7907	3.7329	2.4374	3.1113		1.7757	3.0809	2.5106	3.8012	2.5989	3.1570
H10	3.2437	2.1446	1.1066	2.1600	2.7571	4.1603	3.5538	2.5662	1.7757		2.5161	3.0697	3.7733	3.1126	2.5652
H11	3.9532	2.7434	2.1657	1.1052	2.1680	4.6703	4.4943	2.6563	3.0809	2.5161		1.7690	2.5173	3.0908	2.5295
H12	3.5010	2.7606	2.1611	1.1044	2.1716	4.3233	3.6950	3.2059	2.5106	3.0697	1.7690		2.5204	2.5350	3.0934
H13	5.7127	4.7070	3.5104	2.1877	1.1014	6.6286	5.8371	4.9980	3.8012	3.7733	2.5173	2.5204		1.7814	1.7818
H14	4.9987	4.2144	2.8094	2.1804	1.1026	6.0439	4.8403	4.8523	2.5989	3.1126	3.0908	2.5350	1.7814		1.7801
H15	5.3249	4.2009	2.8126	2.1808	1.1026	6.2954	5.4768	4.5031	3.1570	2.5652	2.5295	3.0934	1.7818	1.7801

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	124.637	C1	C2	H8	118.886
C2	C1	H6	121.448	C2	C1	H7	121.037
C2	C3	C4	112.478	C2	C3	H9	109.586
C2	C3	H10	109.574	C3	C2	H8	116.464
C3	C4	C5	112.524	C3	C4	H11	109.122
C3	C4	H12	108.812	C4	C3	H9	109.612
C4	C3	H10	108.608	C4	C5	H13	111.523
C4	C5	H14	110.875	C4	C5	H15	110.901
C5	C4	H11	109.740	C5	C4	H12	110.076
H6	C1	H7	117.515	H9	C3	H10	106.819
H11	C4	H12	106.371	H13	C5	H14	107.849
H13	C5	H15	107.884	H14	C5	H15	107.649

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-195.875311
Energy at 298.15K	-195.885613
HF Energy	-195.154667
Nuclear repulsion energy	172.971439

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3297	3134	12.01
2	A	3195	3036	3.63
3	A	3192	3034	24.69
4	A	3180	3023	42.99
5	A	3179	3021	6.52
6	A	3138	2982	25.65
7	A	3129	2974	19.15
8	A	3085	2932	14.62
9	A	3081	2928	38.02
10	A	3071	2918	22.20
11	A	1710	1625	4.47
12	A	1505	1430	2.98
13	A	1498	1423	8.91
14	A	1486	1413	0.20
15	A	1475	1402	6.48
16	A	1451	1379	0.93
17	A	1416	1345	4.64
18	A	1373	1305	2.44
19	A	1355	1288	1.19
20	A	1314	1249	1.31
21	A	1289	1225	0.22
22	A	1260	1198	1.68
23	A	1196	1137	0.30
24	A	1117	1062	0.64
25	A	1092	1038	5.29
26	A	1029	978	13.17
27	A	1015	965	2.06
28	A	951	904	1.08
29	A	928	882	32.29
30	A	889	845	0.50
31	A	883	839	1.34
32	A	781	742	3.05
33	A	645	613	7.64
34	A	434	412	0.28
35	A	393	373	1.51
36	A	304	289	0.22
37	A	235	224	0.05
38	A	122	116	0.04
39	A	91	87	0.04

Unscaled Zero Point Vibrational Energy (zpe) 30392.3 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 28884.8 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/cc-pVDZ

A	B	C
0.29652	0.10170	0.08601

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.085	0.574	0.123
C2	-1.173	-0.267	-0.403
C3	-0.056	-0.916	0.367
C4	1.333	-0.514	-0.158
C5	1.624	0.976	0.019
H6	-2.873	1.018	-0.492
H7	-2.065	0.835	1.186
H8	-1.225	-0.503	-1.476
H9	-0.159	-2.015	0.301
H10	-0.140	-0.648	1.436
H11	2.101	-1.108	0.368
H12	1.407	-0.786	-1.227
H13	2.626	1.237	-0.357
H14	0.885	1.592	-0.518
H15	1.579	1.258	1.085

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3474	2.5291	3.5975	3.7315	1.0935	1.0951	2.1099	3.2310	2.6456	4.5177	3.9822	4.7810	3.2036	3.8489
C2	1.3474		1.5040	2.5299	3.0896	2.1327	2.1296	1.0993	2.1391	2.1432	3.4667	2.7569	4.0859	2.7754	3.4801
C3	2.5291	1.5040		1.5382	2.5539	3.5232	2.7878	2.2214	1.1054	1.1051	2.1652	2.1671	3.5142	2.8207	2.8127
C4	3.5975	2.5299	1.5382		1.5286	4.4883	3.8947	2.8779	2.1655	2.1744	1.1041	1.1056	2.1853	2.1827	2.1778
C5	3.7315	3.0896	2.5539	1.5286		4.5256	3.8710	3.5411	3.4934	2.7850	2.1670	2.1691	1.1016	1.1014	1.1032
H6	1.0935	2.1327	3.5232	4.4883	4.5256		1.8715	2.4479	4.1456	3.7361	5.4768	4.7014	5.5046	3.8011	4.7287
H7	1.0951	2.1296	2.7878	3.8947	3.8710	1.8715		3.0947	3.5403	2.4424	4.6689	4.5274	4.9540	3.4891	3.6692
H8	2.1099	1.0993	2.2214	2.8779	3.5411	2.4479	3.0947		2.5648	3.1106	3.8506	2.6587	4.3715	3.1237	4.1856
H9	3.2310	2.1391	1.1054	2.1655	3.4934	4.1456	3.5403	2.5648		1.7767	2.4358	2.5091	4.3313	3.8426	3.7871
H10	2.6456	2.1432	1.1051	2.1744	2.7850	3.7361	2.4424	3.1106	1.7767		2.5251	3.0825	3.7969	3.1437	2.5900
H11	4.5177	3.4667	2.1652	1.1041	2.1670	5.4768	4.6689	3.8506	2.4358	2.5251		1.7686	2.5101	3.0909	2.5270
H12	3.9822	2.7569	2.1671	1.1056	2.1691	4.7014	4.5274	2.6587	2.5091	3.0825	1.7686		2.5168	2.5353	3.0903
H13	4.7810	4.0859	3.5142	2.1853	1.1016	5.5046	4.9540	4.3715	4.3313	3.7969	2.5101	2.5168		1.7842	1.7821
H14	3.2036	2.7754	2.8207	2.1827	1.1014	3.8011	3.4891	3.1237	3.8426	3.1437	3.0909	2.5353	1.7842		1.7783
H15	3.8489	3.4801	2.8127	2.1778	1.1032	4.7287	3.6692	4.1856	3.7871	2.5900	2.5270	3.0903	1.7821	1.7783

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	124.902	C1	C2	H8	118.812
C2	C1	H6	121.446	C2	C1	H7	121.013
C2	C3	C4	112.525	C2	C3	H9	109.169
C2	C3	H10	109.508	C3	C2	H8	116.283
C3	C4	C5	112.769	C3	C4	H11	108.949
C3	C4	H12	109.014	C4	C3	H9	108.897
C4	C3	H10	109.609	C4	C5	H13	111.339
C4	C5	H14	111.142	C4	C5	H15	110.647
C5	C4	H11	109.739	C5	C4	H12	109.821
H6	C1	H7	117.541	H9	C3	H10	106.975
H11	C4	H12	106.339	H13	C5	H14	108.174
H13	C5	H15	107.855	H14	C5	H15	107.533

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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