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 MP2/3-21G

	hartrees
Energy at 0K	-194.516150
Energy at 298.15K	-194.526444
HF Energy	-194.060438
Nuclear repulsion energy	168.778637

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3107	19.03
2	A	3173	3029	4.23
3	A	3161	3017	38.48
4	A	3156	3012	30.80
5	A	3154	3010	29.16
6	A	3129	2987	7.41
7	A	3103	2962	4.02
8	A	3085	2944	28.20
9	A	3079	2939	18.13
10	A	3062	2922	12.74
11	A	1691	1614	3.95
12	A	1606	1533	4.73
13	A	1603	1530	6.64
14	A	1591	1519	1.61
15	A	1575	1503	2.35
16	A	1533	1463	0.92
17	A	1492	1424	3.20
18	A	1424	1359	0.97
19	A	1394	1330	0.38
20	A	1376	1313	0.19
21	A	1363	1301	0.54
22	A	1332	1272	0.10
23	A	1242	1186	0.80
24	A	1153	1101	2.26
25	A	1086	1037	6.40
26	A	1050	1002	15.42
27	A	1035	988	1.27
28	A	960	916	41.23
29	A	949	906	0.59
30	A	924	882	2.83
31	A	903	862	5.02
32	A	771	736	3.27
33	A	652	623	10.00
34	A	453	432	0.95
35	A	389	371	0.18
36	A	256	245	0.03
37	A	243	232	0.17
38	A	107	102	0.00
39	A	90	86	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30798.8 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 29397.4 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 MP2/3-21G

A	B	C
0.57762	0.07013	0.06951

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

Geometric Data calculated at MP2/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.465	-0.240	-0.327
C2	1.429	0.357	0.283
C3	0.069	-0.285	0.498
C4	-1.041	0.435	-0.320
C5	-2.435	-0.199	-0.087
H6	3.414	0.266	-0.480
H7	2.397	-1.263	-0.691
H8	1.528	1.385	0.634
H9	0.111	-1.341	0.196
H10	-0.198	-0.253	1.564
H11	-1.063	1.495	-0.039
H12	-0.779	0.382	-1.384
H13	-3.203	0.316	-0.673
H14	-2.426	-1.255	-0.379
H15	-2.708	-0.138	0.973

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3426	2.5343	3.5700	4.9063	1.0859	1.0876	2.1079	2.6507	3.2659	3.9422	3.4675	5.7062	4.9954	5.3350
C2	1.3426		1.5191	2.5433	3.9214	2.1284	2.1240	1.0905	2.1513	2.1584	2.7582	2.7661	4.7301	4.2306	4.2233
C3	2.5343	1.5191		1.5557	2.5733	3.5278	2.7909	2.2216	1.0988	1.0991	2.1775	2.1692	3.5277	2.8172	2.8216
C4	3.5700	2.5433	1.5557		1.5496	4.4603	3.8521	2.9001	2.1790	2.1755	1.0976	1.0966	2.1946	2.1858	2.1866
C5	4.9063	3.9214	2.5733	1.5496		5.8805	4.9851	4.3283	2.8053	2.7807	2.1810	2.1829	1.0955	1.0958	1.0959
H6	1.0859	2.1284	3.5278	4.4603	5.8805		1.8476	2.4598	3.7343	4.1820	4.6633	4.2900	6.6201	6.0352	6.3048
H7	1.0876	2.1240	2.7909	3.8521	4.9851	1.8476		3.0859	2.4535	3.5832	4.4729	3.6430	5.8193	4.8334	5.4865
H8	2.1079	1.0905	2.2216	2.9001	4.3283	2.4598	3.0859		3.1031	2.5542	2.6791	3.2245	5.0235	4.8610	4.5140
H9	2.6507	2.1513	1.0988	2.1790	2.8053	3.7343	2.4535	3.1031		1.7748	3.0790	2.5015	3.8068	2.6033	3.1625
H10	3.2659	2.1584	1.0991	2.1755	2.7807	4.1820	3.5832	2.5542	1.7748		2.5245	3.0706	3.7897	3.1218	2.5815
H11	3.9422	2.7582	2.1775	1.0976	2.1810	4.6633	4.4729	2.6791	3.0790	2.5245		1.7690	2.5247	3.0884	2.5294
H12	3.4675	2.7661	2.1692	1.0966	2.1829	4.2900	3.6430	3.2245	2.5015	3.0706	1.7690		2.5278	2.5302	3.0900
H13	5.7062	4.7301	3.5277	2.1946	1.0955	6.6201	5.8193	5.0235	3.8068	3.7897	2.5247	2.5278		1.7776	1.7781
H14	4.9954	4.2306	2.8172	2.1858	1.0958	6.0352	4.8334	4.8610	2.6033	3.1218	3.0884	2.5302	1.7776		1.7769
H15	5.3350	4.2233	2.8216	2.1866	1.0959	6.3048	5.4865	4.5140	3.1625	2.5815	2.5294	3.0900	1.7781	1.7769

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	124.527	C1	C2	H8	119.711
C2	C1	H6	122.068	C2	C1	H7	121.495
C2	C3	C4	111.602	C2	C3	H9	109.470
C2	C3	H10	110.015	C3	C2	H8	115.737
C3	C4	C5	111.923	C3	C4	H11	109.083
C3	C4	H12	108.503	C4	C3	H9	109.123
C4	C3	H10	108.842	C4	C5	H13	110.971
C4	C5	H14	110.255	C4	C5	H15	110.310
C5	C4	H11	109.773	C5	C4	H12	109.980
H6	C1	H7	116.436	H9	C3	H10	107.700
H11	C4	H12	107.464	H13	C5	H14	108.431
H13	C5	H15	108.466	H14	C5	H15	108.335

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-194.516587
Energy at 298.15K	-194.526977
HF Energy	-194.060422
Nuclear repulsion energy	172.688652

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3106	17.90
2	A	3172	3028	4.81
3	A	3171	3026	26.21
4	A	3157	3014	28.86
5	A	3152	3008	26.19
6	A	3123	2980	17.35
7	A	3109	2967	20.80
8	A	3083	2943	16.83
9	A	3079	2939	19.09
10	A	3062	2923	18.73
11	A	1690	1613	3.31
12	A	1609	1536	3.88
13	A	1601	1528	7.25
14	A	1589	1517	1.93
15	A	1573	1501	5.19
16	A	1532	1463	1.30
17	A	1491	1423	5.73
18	A	1434	1369	2.29
19	A	1406	1342	0.78
20	A	1378	1315	0.72
21	A	1350	1288	0.44
22	A	1315	1255	1.34
23	A	1238	1182	0.63
24	A	1146	1094	4.14
25	A	1087	1038	5.28
26	A	1051	1003	14.98
27	A	1048	1001	1.16
28	A	959	916	45.36
29	A	936	893	0.57
30	A	926	884	1.30
31	A	869	829	1.99
32	A	798	761	3.97
33	A	656	627	9.07
34	A	443	422	0.34
35	A	408	389	2.57
36	A	310	296	0.16
37	A	237	226	0.21
38	A	126	120	0.02
39	A	87	83	0.04

Unscaled Zero Point Vibrational Energy (zpe) 30826.8 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 29424.1 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 MP2/3-21G

A	B	C
0.28821	0.10285	0.08609

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

Geometric Data calculated at MP2/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.060	0.593	0.114
C2	-1.186	-0.290	-0.395
C3	-0.053	-0.936	0.384
C4	1.341	-0.518	-0.172
C5	1.605	0.996	0.017
H6	-2.848	1.036	-0.487
H7	-2.018	0.897	1.158
H8	-1.255	-0.573	-1.446
H9	-0.150	-2.030	0.334
H10	-0.122	-0.642	1.441
H11	2.119	-1.095	0.342
H12	1.390	-0.773	-1.239
H13	2.582	1.277	-0.393
H14	0.829	1.582	-0.484
H15	1.592	1.249	1.083

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3429	2.5376	3.5891	3.6891	1.0860	1.0876	2.1081	3.2522	2.6533	4.5129	3.9503	4.7194	3.1124	3.8351
C2	1.3429		1.5191	2.5462	3.1005	2.1288	2.1239	1.0909	2.1522	2.1506	3.4803	2.7536	4.0799	2.7517	3.5026
C3	2.5376	1.5191		1.5580	2.5727	3.5303	2.7958	2.2194	1.0989	1.0990	2.1783	2.1783	3.5275	2.8060	2.8231
C4	3.5891	2.5462	1.5580		1.5484	4.4790	3.8791	2.8914	2.1823	2.1811	1.0972	1.0976	2.1930	2.1835	2.1823
C5	3.6891	3.1005	2.5727	1.5484		4.4823	3.7996	3.5752	3.5121	2.7736	2.1775	2.1802	1.0955	1.0939	1.0962
H6	1.0860	2.1288	3.5303	4.4790	4.4823		1.8479	2.4598	4.1663	3.7369	5.4684	4.6698	5.4360	3.7179	4.7145
H7	1.0876	2.1239	2.7958	3.8791	3.7996	1.8479		3.0859	3.5682	2.4575	4.6628	4.4885	4.8685	3.3572	3.6274
H8	2.1081	1.0909	2.2194	2.8914	3.5752	2.4598	3.0859		2.5517	3.1019	3.8538	2.6607	4.3870	3.1484	4.2215
H9	3.2522	2.1522	1.0989	2.1823	3.5121	4.1663	3.5682	2.5517		1.7757	2.4535	2.5344	4.3497	3.8303	3.7874
H10	2.6533	2.1506	1.0990	2.1811	2.7736	3.7369	2.4575	3.1019	1.7757		2.5365	3.0798	3.7886	3.0911	2.5767
H11	4.5129	3.4803	2.1783	1.0972	2.1775	5.4684	4.6628	3.8538	2.4535	2.5365		1.7704	2.5259	3.0841	2.5142
H12	3.9503	2.7536	2.1783	1.0976	2.1802	4.6698	4.4885	2.6607	2.5344	3.0798	1.7704		2.5171	2.5360	3.0859
H13	4.7194	4.0799	3.5275	2.1930	1.0955	5.4360	4.8685	4.3870	4.3497	3.7886	2.5259	2.5171		1.7809	1.7780
H14	3.1124	2.7517	2.8060	2.1835	1.0939	3.7179	3.3572	3.1484	3.8303	3.0911	3.0841	2.5360	1.7809		1.7748
H15	3.8351	3.5026	2.8231	2.1823	1.0962	4.7145	3.6274	4.2215	3.7874	2.5767	2.5142	3.0859	1.7780	1.7748

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	124.793	C1	C2	H8	119.673
C2	C1	H6	122.073	C2	C1	H7	121.463
C2	C3	C4	111.677	C2	C3	H9	109.542
C2	C3	H10	109.415	C3	C2	H8	115.526
C3	C4	C5	111.826	C3	C4	H11	109.010
C3	C4	H12	108.985	C4	C3	H9	109.220
C4	C3	H10	109.124	C4	C5	H13	110.925
C4	C5	H14	110.263	C4	C5	H15	110.031
C5	C4	H11	109.602	C5	C4	H12	109.786
H6	C1	H7	116.462	H9	C3	H10	107.780
H11	C4	H12	107.530	H13	C5	H14	108.864
H13	C5	H15	108.434	H14	C5	H15	108.257

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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