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/cc-pVDZ

	hartrees
Energy at 0K	-195.862014
Energy at 298.15K	-195.872228
HF Energy	-195.155387
Nuclear repulsion energy	169.161644

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3292	3135	13.09
2	A	3191	3039	4.66
3	A	3178	3027	29.15
4	A	3178	3027	22.62
5	A	3174	3023	33.87
6	A	3137	2988	22.95
7	A	3115	2967	2.48
8	A	3078	2932	15.42
9	A	3077	2930	47.06
10	A	3060	2915	16.76
11	A	1707	1626	5.84
12	A	1504	1432	4.67
13	A	1497	1425	6.39
14	A	1488	1418	0.61
15	A	1476	1405	3.08
16	A	1450	1381	0.96
17	A	1412	1344	1.30
18	A	1383	1317	0.90
19	A	1328	1265	0.62
20	A	1315	1252	0.28
21	A	1284	1223	3.97
22	A	1266	1206	0.36
23	A	1200	1143	0.37
24	A	1127	1073	0.79
25	A	1089	1038	0.82
26	A	1039	989	5.60
27	A	1023	974	12.10
28	A	969	923	0.65
29	A	925	881	31.38
30	A	900	858	3.22
31	A	874	832	0.79
32	A	753	718	1.99
33	A	644	614	8.27
34	A	434	413	1.08
35	A	385	367	0.15
36	A	261	248	0.01
37	A	232	221	0.08
38	A	106	101	0.02
39	A	97	92	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30321.7 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 28881.5 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/cc-pVDZ

A	B	C
0.59062	0.07056	0.06968

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.472	-0.239	-0.311
C2	1.414	0.359	0.272
C3	0.068	-0.286	0.468
C4	-1.046	0.433	-0.308
C5	-2.421	-0.199	-0.080
H6	3.423	0.285	-0.442
H7	2.410	-1.273	-0.669
H8	1.514	1.398	0.617
H9	0.116	-1.345	0.153
H10	-0.192	-0.283	1.545
H11	-1.070	1.497	-0.006
H12	-0.796	0.419	-1.385
H13	-3.207	0.326	-0.647
H14	-2.425	-1.257	-0.397
H15	-2.696	-0.169	0.988

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3482	2.5273	3.5818	4.8985	1.0944	1.0961	2.1119	2.6441	3.2469	3.9561	3.5027	5.7167	5.0020	5.3291
C2	1.3482		1.5049	2.5287	3.8911	2.1341	2.1313	1.0998	2.1454	2.1468	2.7461	2.7632	4.7112	4.2181	4.2047
C3	2.5273	1.5049		1.5368	2.5503	3.5231	2.7842	2.2248	1.1060	1.1076	2.1678	2.1632	3.5135	2.8117	2.8150
C4	3.5818	2.5287	1.5368		1.5302	4.4741	3.8714	2.8884	2.1738	2.1622	1.1063	1.1054	2.1895	2.1823	2.1827
C5	4.8985	3.8911	2.5503	1.5302		5.8756	4.9838	4.3038	2.7932	2.7596	2.1700	2.1736	1.1025	1.1037	1.1037
H6	1.0944	2.1341	3.5231	4.4741	5.8756		1.8730	2.4508	3.7356	4.1643	4.6740	4.3259	6.6335	6.0482	6.3006
H7	1.0961	2.1313	2.7842	3.8714	4.9838	1.8730		3.0975	2.4384	3.5571	4.4969	3.6958	5.8402	4.8425	5.4805
H8	2.1119	1.0998	2.2248	2.8884	4.3038	2.4508	3.0975		3.1141	2.5684	2.6597	3.2099	5.0032	4.8571	4.5075
H9	2.6441	2.1454	1.1060	2.1738	2.7932	3.7356	2.4384	3.1141		1.7775	3.0837	2.5126	3.8045	2.6010	3.1599
H10	3.2469	2.1468	1.1076	2.1622	2.7596	4.1643	3.5571	2.5684	1.7775		2.5186	3.0726	3.7768	3.1153	2.5674
H11	3.9561	2.7461	2.1678	1.1063	2.1700	4.6740	4.4969	2.6597	3.0837	2.5186		1.7709	2.5194	3.0937	2.5317
H12	3.5027	2.7632	2.1632	1.1054	2.1736	4.3259	3.6958	3.2099	2.5126	3.0726	1.7709		2.5224	2.5371	3.0962
H13	5.7167	4.7112	3.5135	2.1895	1.1025	6.6335	5.8402	5.0032	3.8045	3.7768	2.5194	2.5224		1.7832	1.7837
H14	5.0020	4.2181	2.8117	2.1823	1.1037	6.0482	4.8425	4.8571	2.6010	3.1153	3.0937	2.5371	1.7832		1.7820
H15	5.3291	4.2047	2.8150	2.1827	1.1037	6.3006	5.4805	4.5075	3.1599	2.5674	2.5317	3.0962	1.7837	1.7820

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	124.614	C1	C2	H8	118.899
C2	C1	H6	121.444	C2	C1	H7	121.027
C2	C3	C4	112.472	C2	C3	H9	109.573
C2	C3	H10	109.582	C3	C2	H8	116.473
C3	C4	C5	112.513	C3	C4	H11	109.122
C3	C4	H12	108.810	C4	C3	H9	109.604
C4	C3	H10	108.612	C4	C5	H13	111.505
C4	C5	H14	110.865	C4	C5	H15	110.894
C5	C4	H11	109.740	C5	C4	H12	110.071
H6	C1	H7	117.529	H9	C3	H10	106.835
H11	C4	H12	106.391	H13	C5	H14	107.860
H13	C5	H15	107.896	H14	C5	H15	107.663

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-195.862307
Energy at 298.15K	-195.872600
HF Energy	-195.154456
Nuclear repulsion energy	172.816252

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3291	3135	12.22
2	A	3189	3038	3.70
3	A	3185	3034	25.21
4	A	3175	3024	32.90
5	A	3173	3022	17.27
6	A	3131	2983	25.93
7	A	3122	2974	19.56
8	A	3080	2933	14.72
9	A	3076	2929	37.99
10	A	3065	2920	22.43
11	A	1706	1625	4.39
12	A	1503	1431	2.92
13	A	1495	1424	8.80
14	A	1484	1414	0.19
15	A	1473	1403	6.34
16	A	1449	1380	0.90
17	A	1414	1346	4.54
18	A	1371	1306	2.54
19	A	1354	1289	1.22
20	A	1313	1251	1.34
21	A	1287	1226	0.23
22	A	1259	1199	1.66
23	A	1195	1138	0.29
24	A	1115	1062	0.68
25	A	1090	1039	5.17
26	A	1027	978	13.17
27	A	1014	966	2.17
28	A	950	905	1.03
29	A	925	881	32.19
30	A	888	846	0.44
31	A	881	839	1.34
32	A	779	742	2.99
33	A	644	613	7.62
34	A	433	412	0.28
35	A	392	373	1.50
36	A	303	289	0.22
37	A	235	223	0.05
38	A	122	116	0.04
39	A	92	87	0.04

Unscaled Zero Point Vibrational Energy (zpe) 30339.5 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 28898.4 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/cc-pVDZ

A	B	C
0.29589	0.10154	0.08586

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.086	0.575	0.123
C2	-1.174	-0.268	-0.403
C3	-0.056	-0.917	0.368
C4	1.334	-0.514	-0.158
C5	1.625	0.977	0.019
H6	-2.875	1.019	-0.492
H7	-2.064	0.837	1.187
H8	-1.228	-0.505	-1.476
H9	-0.159	-2.016	0.302
H10	-0.140	-0.648	1.437
H11	2.103	-1.109	0.369
H12	1.408	-0.787	-1.228
H13	2.629	1.237	-0.357
H14	0.886	1.593	-0.519
H15	1.580	1.259	1.086

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3484	2.5310	3.6001	3.7340	1.0945	1.0961	2.1117	3.2342	2.6473	4.5209	3.9853	4.7847	3.2060	3.8512
C2	1.3484		1.5055	2.5325	3.0930	2.1344	2.1312	1.1003	2.1412	2.1451	3.4701	2.7598	4.0903	2.7788	3.4835
C3	2.5310	1.5055		1.5396	2.5565	3.5260	2.7895	2.2236	1.1065	1.1062	2.1670	2.1691	3.5174	2.8237	2.8152
C4	3.6001	2.5325	1.5396		1.5300	4.4919	3.8967	2.8815	2.1674	2.1764	1.1051	1.1066	2.1871	2.1847	2.1798
C5	3.7340	3.0930	2.5565	1.5300		4.5290	3.8725	3.5459	3.4967	2.7876	2.1689	2.1711	1.1027	1.1024	1.1043
H6	1.0945	2.1344	3.5260	4.4919	4.5290		1.8733	2.4500	4.1496	3.7388	5.4812	4.7054	5.5093	3.8042	4.7319
H7	1.0961	2.1312	2.7895	3.8967	3.8725	1.8733		3.0973	3.5435	2.4433	4.6713	4.5302	4.9566	3.4907	3.6699
H8	2.1117	1.1003	2.2236	2.8815	3.5459	2.4500	3.0973		2.5670	3.1135	3.8550	2.6623	4.3772	3.1282	4.1904
H9	3.2342	2.1412	1.1065	2.1674	3.4967	4.1496	3.5435	2.5670		1.7785	2.4378	2.5114	4.3351	3.8464	3.7904
H10	2.6473	2.1451	1.1062	2.1764	2.7876	3.7388	2.4433	3.1135	1.7785		2.5271	3.0854	3.8002	3.1469	2.5921
H11	4.5209	3.4701	2.1670	1.1051	2.1689	5.4812	4.6713	3.8550	2.4378	2.5271		1.7705	2.5119	3.0937	2.5291
H12	3.9853	2.7598	2.1691	1.1066	2.1711	4.7054	4.5302	2.6623	2.5114	3.0854	1.7705		2.5189	2.5374	3.0931
H13	4.7847	4.0903	3.5174	2.1871	1.1027	5.5093	4.9566	4.3772	4.3351	3.8002	2.5119	2.5189		1.7860	1.7839
H14	3.2060	2.7788	2.8237	2.1847	1.1024	3.8042	3.4907	3.1282	3.8464	3.1469	3.0937	2.5374	1.7860		1.7802
H15	3.8512	3.4835	2.8152	2.1798	1.1043	4.7319	3.6699	4.1904	3.7904	2.5921	2.5291	3.0931	1.7839	1.7802

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	124.876	C1	C2	H8	118.827
C2	C1	H6	121.441	C2	C1	H7	121.002
C2	C3	C4	112.536	C2	C3	H9	109.173
C2	C3	H10	109.497	C3	C2	H8	116.294
C3	C4	C5	112.778	C3	C4	H11	108.932
C3	C4	H12	109.013	C4	C3	H9	108.887
C4	C3	H10	109.601	C4	C5	H13	111.316
C4	C5	H14	111.137	C4	C5	H15	110.639
C5	C4	H11	109.731	C5	C4	H12	109.820
H6	C1	H7	117.556	H9	C3	H10	106.988
H11	C4	H12	106.357	H13	C5	H14	108.183
H13	C5	H15	107.865	H14	C5	H15	107.551

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/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/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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