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/6-31G*

	hartrees
Energy at 0K	-195.810953
Energy at 298.15K	-195.821220
HF Energy	-195.139830
Nuclear repulsion energy	170.169467

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3302	3111	15.71
2	A	3212	3027	3.74
3	A	3195	3010	29.62
4	A	3193	3008	26.64
5	A	3191	3006	33.55
6	A	3153	2971	21.51
7	A	3129	2948	4.77
8	A	3102	2923	33.97
9	A	3100	2921	20.50
10	A	3078	2900	15.55
11	A	1735	1635	4.85
12	A	1572	1481	5.54
13	A	1565	1474	6.95
14	A	1558	1468	0.76
15	A	1546	1457	2.40
16	A	1500	1413	1.20
17	A	1472	1387	2.63
18	A	1431	1348	0.60
19	A	1370	1290	0.49
20	A	1354	1276	0.16
21	A	1333	1256	1.99
22	A	1309	1233	0.15
23	A	1238	1166	0.42
24	A	1155	1088	1.36
25	A	1102	1039	1.09
26	A	1067	1005	4.46
27	A	1038	978	15.12
28	A	987	930	1.02
29	A	931	878	38.67
30	A	921	868	3.56
31	A	904	852	0.67
32	A	768	723	2.62
33	A	654	616	8.51
34	A	446	420	1.10
35	A	392	370	0.13
36	A	261	246	0.01
37	A	240	226	0.11
38	A	108	102	0.01
39	A	97	91	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30854.1 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 29070.8 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/6-31G*

A	B	C
0.59807	0.07130	0.07041

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.467	-0.228	-0.305
C2	1.405	0.352	0.269
C3	0.068	-0.300	0.450
C4	-1.045	0.443	-0.291
C5	-2.412	-0.200	-0.082
H6	3.411	0.294	-0.420
H7	2.428	-1.248	-0.678
H8	1.486	1.379	0.627
H9	0.115	-1.338	0.098
H10	-0.182	-0.336	1.520
H11	-1.072	1.485	0.048
H12	-0.803	0.467	-1.360
H13	-3.192	0.344	-0.622
H14	-2.414	-1.235	-0.438
H15	-2.679	-0.210	0.979

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3383	2.5157	3.5749	4.8833	1.0857	1.0872	2.1006	2.6314	3.2176	3.9469	3.5055	5.6962	4.9852	5.3037
C2	1.3383		1.4987	2.5148	3.8724	2.1219	2.1220	1.0913	2.1327	2.1346	2.7329	2.7464	4.6827	4.1957	4.1838
C3	2.5157	1.4987		1.5295	2.5379	3.5057	2.7829	2.2050	1.0971	1.0987	2.1557	2.1504	3.4916	2.7971	2.7991
C4	3.5749	2.5148	1.5295		1.5248	4.4606	3.8823	2.8504	2.1603	2.1521	1.0967	1.0959	2.1748	2.1704	2.1705
C5	4.8833	3.8724	2.5379	1.5248		5.8537	4.9878	4.2647	2.7767	2.7490	2.1571	2.1599	1.0939	1.0943	1.0943
H6	1.0857	2.1219	3.5057	4.4606	5.8537		1.8472	2.4455	3.7147	4.1316	4.6621	4.3216	6.6067	6.0229	6.2697
H7	1.0872	2.1220	2.7829	3.8823	4.9878	1.8472		3.0814	2.4418	3.5317	4.5000	3.7218	5.8418	4.8484	5.4693
H8	2.1006	1.0913	2.2050	2.8504	4.2647	2.4455	3.0814		3.0891	2.5539	2.6244	3.1652	4.9513	4.8144	4.4722
H9	2.6314	2.1327	1.0971	2.1603	2.7767	3.7147	2.4418	3.0891		1.7639	3.0628	2.4955	3.7792	2.5873	3.1395
H10	3.2176	2.1346	1.0987	2.1521	2.7490	4.1316	3.5317	2.5539	1.7639		2.5055	3.0536	3.7567	3.1022	2.5589
H11	3.9469	2.7329	2.1557	1.0967	2.1571	4.6621	4.5000	2.6244	3.0628	2.5055		1.7579	2.4997	3.0721	2.5151
H12	3.5055	2.7464	2.1504	1.0959	2.1599	4.3216	3.7218	3.1652	2.4955	3.0536	1.7579		2.5032	2.5184	3.0739
H13	5.6962	4.6827	3.4916	2.1748	1.0939	6.6067	5.8418	4.9513	3.7792	3.7567	2.4997	2.5032		1.7695	1.7699
H14	4.9852	4.1957	2.7971	2.1704	1.0943	6.0229	4.8484	4.8144	2.5873	3.1022	3.0721	2.5184	1.7695		1.7688
H15	5.3037	4.1838	2.7991	2.1705	1.0943	6.2697	5.4693	4.4722	3.1395	2.5589	2.5151	3.0739	1.7699	1.7688

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	124.843	C1	C2	H8	119.322
C2	C1	H6	121.832	C2	C1	H7	121.717
C2	C3	C4	112.295	C2	C3	H9	109.519
C2	C3	H10	109.579	C3	C2	H8	115.829
C3	C4	C5	112.392	C3	C4	H11	109.234
C3	C4	H12	108.864	C4	C3	H9	109.568
C4	C3	H10	108.839	C4	C5	H13	111.237
C4	C5	H14	110.863	C4	C5	H15	110.865
C5	C4	H11	109.663	C5	C4	H12	109.928
H6	C1	H7	116.451	H9	C3	H10	106.891
H11	C4	H12	106.587	H13	C5	H14	107.931
H13	C5	H15	107.968	H14	C5	H15	107.838

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-195.811228
Energy at 298.15K	-195.821581
HF Energy	-195.139100
Nuclear repulsion energy	173.882127

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3302	3111	14.82
2	A	3212	3026	3.60
3	A	3205	3019	26.00
4	A	3190	3006	42.39
5	A	3189	3005	9.66
6	A	3147	2965	26.07
7	A	3134	2953	20.60
8	A	3105	2926	18.57
9	A	3096	2917	26.50
10	A	3082	2904	21.74
11	A	1734	1634	3.69
12	A	1571	1481	4.24
13	A	1565	1474	9.09
14	A	1556	1466	0.76
15	A	1545	1455	5.04
16	A	1500	1414	1.30
17	A	1474	1389	6.28
18	A	1421	1338	2.39
19	A	1397	1317	0.74
20	A	1354	1276	1.11
21	A	1330	1253	0.21
22	A	1297	1222	1.45
23	A	1233	1162	0.41
24	A	1138	1072	2.54
25	A	1113	1049	3.69
26	A	1049	989	5.73
27	A	1038	978	12.08
28	A	966	910	1.65
29	A	932	878	39.16
30	A	915	862	0.47
31	A	897	845	1.04
32	A	800	754	3.66
33	A	655	618	7.74
34	A	441	416	0.34
35	A	406	383	1.91
36	A	308	290	0.21
37	A	239	226	0.10
38	A	124	117	0.03
39	A	92	87	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30875.6 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 29091.0 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/6-31G*

A	B	C
0.29842	0.10294	0.08688

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.068	0.574	0.121
C2	-1.170	-0.268	-0.401
C3	-0.057	-0.915	0.365
C4	1.327	-0.512	-0.157
C5	1.614	0.974	0.019
H6	-2.853	1.020	-0.481
H7	-2.049	0.842	1.174
H8	-1.225	-0.509	-1.463
H9	-0.158	-2.007	0.303
H10	-0.140	-0.649	1.426
H11	2.090	-1.100	0.367
H12	1.403	-0.782	-1.217
H13	2.610	1.231	-0.353
H14	0.882	1.582	-0.517
H15	1.568	1.254	1.076

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3376	2.5149	3.5759	3.7057	1.0850	1.0864	2.0964	3.2164	2.6302	4.4892	3.9605	4.7480	3.1824	3.8206
C2	1.3376		1.4981	2.5209	3.0776	2.1209	2.1173	1.0910	2.1313	2.1315	3.4507	2.7485	4.0668	2.7655	3.4632
C3	2.5149	1.4981		1.5331	2.5462	3.5043	2.7764	2.2075	1.0980	1.0973	2.1546	2.1574	3.4981	2.8104	2.8020
C4	3.5759	2.5209	1.5331		1.5239	4.4640	3.8730	2.8672	2.1568	2.1627	1.0962	1.0969	2.1735	2.1714	2.1670
C5	3.7057	3.0776	2.5462	1.5239		4.4956	3.8431	3.5295	3.4798	2.7736	2.1561	2.1580	1.0935	1.0925	1.0946
H6	1.0850	2.1209	3.5043	4.4640	4.4956		1.8489	2.4396	4.1278	3.7127	5.4447	4.6807	5.4687	3.7774	4.6933
H7	1.0864	2.1173	2.7764	3.8730	3.8431	1.8489		3.0753	3.5280	2.4348	4.6418	4.5025	4.9181	3.4637	3.6415
H8	2.0964	1.0910	2.2075	2.8672	3.5295	2.4396	3.0753		2.5501	3.0898	3.8326	2.6542	4.3551	3.1155	4.1660
H9	3.2164	2.1313	1.0980	2.1568	3.4798	4.1278	3.5280	2.5501		1.7625	2.4249	2.4999	4.3104	3.8258	3.7695
H10	2.6302	2.1315	1.0973	2.1627	2.7736	3.7127	2.4348	3.0898	1.7625		2.5093	3.0640	3.7768	3.1305	2.5808
H11	4.4892	3.4507	2.1546	1.0962	2.1561	5.4447	4.6418	3.8326	2.4249	2.5093		1.7557	2.4948	3.0716	2.5126
H12	3.9605	2.7485	2.1574	1.0969	2.1580	4.6807	4.5025	2.6542	2.4999	3.0640	1.7557		2.5013	2.5205	3.0710
H13	4.7480	4.0668	3.4981	2.1735	1.0935	5.4687	4.9181	4.3551	4.3104	3.7768	2.4948	2.5013		1.7709	1.7688
H14	3.1824	2.7655	2.8104	2.1714	1.0925	3.7774	3.4637	3.1155	3.8258	3.1305	3.0716	2.5205	1.7709		1.7656
H15	3.8206	3.4632	2.8020	2.1670	1.0946	4.6933	3.6415	4.1660	3.7695	2.5808	2.5126	3.0710	1.7688	1.7656

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	124.871	C1	C2	H8	119.013
C2	C1	H6	121.857	C2	C1	H7	121.390
C2	C3	C4	112.530	C2	C3	H9	109.396
C2	C3	H10	109.460	C3	C2	H8	116.112
C3	C4	C5	112.794	C3	C4	H11	108.926
C3	C4	H12	109.095	C4	C3	H9	108.989
C4	C3	H10	109.491	C4	C5	H13	111.213
C4	C5	H14	111.105	C4	C5	H15	110.635
C5	C4	H11	109.672	C5	C4	H12	109.777
H6	C1	H7	116.752	H9	C3	H10	106.809
H11	C4	H12	106.368	H13	C5	H14	108.210
H13	C5	H15	107.874	H14	C5	H15	107.661

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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