CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A
1	2	no	C1	¹A

Conformer 1 (C1)

Jump to S1C2

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-196.497565
Energy at 298.15K	-196.507753
Nuclear repulsion energy	170.062707

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	3108	17.90
2	A	3179	3025	4.64
3	A	3164	3010	29.19
4	A	3151	2998	32.82
5	A	3145	2992	48.77
6	A	3112	2961	19.96
7	A	3092	2942	5.81
8	A	3065	2916	42.76
9	A	3063	2914	20.49
10	A	3040	2892	19.55
11	A	1750	1665	10.58
12	A	1523	1449	5.50
13	A	1515	1441	6.99
14	A	1508	1435	0.69
15	A	1495	1423	3.10
16	A	1465	1394	1.16
17	A	1427	1358	2.42
18	A	1397	1329	0.83
19	A	1341	1276	0.59
20	A	1331	1266	0.10
21	A	1300	1237	3.11
22	A	1276	1214	0.21
23	A	1207	1148	0.54
24	A	1127	1072	1.25
25	A	1077	1025	1.87
26	A	1049	998	9.44
27	A	1035	985	6.01
28	A	968	922	0.86
29	A	947	901	39.76
30	A	901	857	6.71
31	A	879	837	1.01
32	A	752	715	3.23
33	A	650	618	8.59
34	A	436	415	1.27
35	A	386	367	0.12
36	A	252	239	0.02
37	A	230	219	0.09
38	A	104	99	0.02
39	A	96	92	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30349.3 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 28877.4 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 mPW1PW91/6-31G**

A	B	C
0.61195	0.07080	0.06970

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.474	-0.218	-0.302
C2	1.411	0.342	0.269
C3	0.073	-0.310	0.432
C4	-1.052	0.447	-0.282
C5	-2.418	-0.196	-0.079
H6	3.417	0.310	-0.396
H7	2.440	-1.230	-0.694
H8	1.492	1.361	0.647
H9	0.117	-1.341	0.063
H10	-0.173	-0.372	1.501
H11	-1.075	1.483	0.077
H12	-0.820	0.501	-1.352
H13	-3.203	0.359	-0.599
H14	-2.432	-1.223	-0.457
H15	-2.685	-0.233	0.982

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3303	2.5127	3.5881	4.8975	1.0846	1.0865	2.0878	2.6364	3.2068	3.9533	3.5309	5.7138	5.0107	5.3160
C2	1.3303		1.4975	2.5262	3.8827	2.1135	2.1116	1.0901	2.1330	2.1303	2.7418	2.7621	4.6949	4.2128	4.1967
C3	2.5127	1.4975		1.5323	2.5455	3.5005	2.7782	2.2030	1.0960	1.0990	2.1579	2.1531	3.4987	2.8106	2.8127
C4	3.5881	2.5262	1.5323		1.5238	4.4723	3.8952	2.8585	2.1635	2.1507	1.0966	1.0955	2.1758	2.1734	2.1738
C5	4.8975	3.8827	2.5455	1.5238		5.8657	5.0048	4.2711	2.7853	2.7513	2.1560	2.1591	1.0930	1.0942	1.0943
H6	1.0846	2.1135	3.5005	4.4723	5.8657		1.8486	2.4286	3.7183	4.1176	4.6660	4.3470	6.6228	6.0470	6.2786
H7	1.0865	2.1116	2.7782	3.8952	5.0048	1.8486		3.0683	2.4455	3.5191	4.5061	3.7486	5.8627	4.8777	5.4829
H8	2.0878	1.0901	2.2030	2.8585	4.2711	2.4286	3.0683		3.0877	2.5512	2.6319	3.1745	4.9595	4.8266	4.4829
H9	2.6364	2.1330	1.0960	2.1635	2.7853	3.7183	2.4455	3.0877		1.7584	3.0647	2.5041	3.7880	2.6043	3.1498
H10	3.2068	2.1303	1.0990	2.1507	2.7513	4.1176	3.5191	2.5512	1.7584		2.5068	3.0530	3.7586	3.1085	2.5685
H11	3.9533	2.7418	2.1579	1.0966	2.1560	4.6660	4.5061	2.6319	3.0647	2.5068		1.7518	2.4995	3.0737	2.5206
H12	3.5309	2.7621	2.1531	1.0955	2.1591	4.3470	3.7486	3.1745	2.5041	3.0530	1.7518		2.5031	2.5245	3.0760
H13	5.7138	4.6949	3.4987	2.1758	1.0930	6.6228	5.8627	4.9595	3.7880	3.7586	2.4995	2.5031		1.7655	1.7660
H14	5.0107	4.2128	2.8106	2.1734	1.0942	6.0470	4.8777	4.8266	2.6043	3.1085	3.0737	2.5245	1.7655		1.7648
H15	5.3160	4.1967	2.8127	2.1738	1.0943	6.2786	5.4829	4.4829	3.1498	2.5685	2.5206	3.0760	1.7660	1.7648

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	125.282	C1	C2	H8	118.883
C2	C1	H6	121.801	C2	C1	H7	121.463
C2	C3	C4	112.972	C2	C3	H9	109.685
C2	C3	H10	109.295	C3	C2	H8	115.831
C3	C4	C5	112.804	C3	C4	H11	109.209
C3	C4	H12	108.905	C4	C3	H9	109.689
C4	C3	H10	108.517	C4	C5	H13	111.442
C4	C5	H14	111.174	C4	C5	H15	111.201
C5	C4	H11	109.647	C5	C4	H12	109.961
H6	C1	H7	116.736	H9	C3	H10	106.467
H11	C4	H12	106.089	H13	C5	H14	107.653
H13	C5	H15	107.687	H14	C5	H15	107.494

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.303
2	C	-0.058
3	C	-0.274
4	C	-0.244
5	C	-0.397
6	H	0.125
7	H	0.120
8	H	0.117
9	H	0.127
10	H	0.134
11	H	0.126
12	H	0.135
13	H	0.132
14	H	0.131
15	H	0.130

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.361	0.075	0.064	0.375
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.963	0.176	-0.570
y	0.176	-31.991	1.024
z	-0.570	1.024	-33.574

Traceless
	x	y	z
x	-0.181	0.176	-0.570
y	0.176	1.278	1.024
z	-0.570	1.024	-1.097

Polar
3z²-r²	-2.193
x²-y²	-0.972
xy	0.176
xz	-0.570
yz	1.024

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.396	-0.341	-0.942
y	-0.341	7.245	0.621
z	-0.942	0.621	6.306

<r²> (average value of r²) Å²

<r²>	177.868
(<r²>)^1/2	13.337

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-196.497346
Energy at 298.15K	-196.507615
HF Energy	-196.497346
Nuclear repulsion energy	173.523349

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3108	17.03
2	A	3178	3024	4.47
3	A	3161	3007	29.83
4	A	3157	3004	31.19
5	A	3147	2994	35.48
6	A	3107	2956	28.10
7	A	3097	2947	21.24
8	A	3068	2919	21.91
9	A	3060	2912	32.06
10	A	3048	2900	25.46
11	A	1748	1664	8.39
12	A	1522	1449	3.12
13	A	1515	1441	9.50
14	A	1505	1432	0.47
15	A	1494	1421	6.68
16	A	1465	1394	1.16
17	A	1431	1361	6.86
18	A	1385	1318	2.51
19	A	1367	1300	1.25
20	A	1332	1267	1.21
21	A	1298	1235	0.16
22	A	1268	1207	2.04
23	A	1202	1144	0.45
24	A	1110	1056	2.78
25	A	1089	1036	5.09
26	A	1045	994	10.25
27	A	1021	971	1.84
28	A	948	902	30.25
29	A	947	901	14.05
30	A	892	848	0.44
31	A	879	836	2.23
32	A	779	741	4.58
33	A	650	618	8.06
34	A	435	414	0.43
35	A	390	371	1.77
36	A	299	285	0.19
37	A	223	212	0.15
38	A	124	118	0.02
39	A	92	87	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30370.8 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 28897.9 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 mPW1PW91/6-31G**

A	B	C
0.30461	0.10038	0.08552

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.097	0.568	0.119
C2	-1.181	-0.248	-0.398
C3	-0.067	-0.898	0.364
C4	1.325	-0.518	-0.159
C5	1.658	0.957	0.024
H6	-2.880	1.006	-0.490
H7	-2.097	0.824	1.175
H8	-1.219	-0.473	-1.464
H9	-0.180	-1.988	0.298
H10	-0.147	-0.638	1.426
H11	2.073	-1.132	0.356
H12	1.394	-0.784	-1.221
H13	2.650	1.193	-0.370
H14	0.930	1.592	-0.488
H15	1.646	1.234	1.082

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3306	2.5159	3.6013	3.7758	1.0847	1.0864	2.0879	3.2004	2.6391	4.5094	3.9758	4.8123	3.2528	3.9213
C2	1.3306		1.4982	2.5326	3.1128	2.1137	2.1119	1.0904	2.1253	2.1324	3.4557	2.7562	4.0930	2.8023	3.5181
C3	2.5159	1.4982		1.5350	2.5560	3.5030	2.7830	2.2021	1.0978	1.0962	2.1531	2.1584	3.5060	2.8149	2.8276
C4	3.6013	2.5326	1.5350		1.5235	4.4860	3.9110	2.8602	2.1528	2.1662	1.0955	1.0969	2.1741	2.1726	2.1710
C5	3.7758	3.1128	2.5560	1.5235		4.5675	3.9301	3.5404	3.4824	2.7871	2.1556	2.1562	1.0930	1.0930	1.0944
H6	1.0847	2.1137	3.5030	4.4860	4.5675		1.8487	2.4282	4.1087	3.7210	5.4613	4.6913	5.5347	3.8557	4.7969
H7	1.0864	2.1119	2.7830	3.9110	3.9301	1.8487		3.0685	3.5146	2.4504	4.6786	4.5291	5.0061	3.5391	3.7667
H8	2.0879	1.0904	2.2021	2.8602	3.5404	2.4282	3.0685		2.5459	3.0866	3.8192	2.6427	4.3519	3.1364	4.1957
H9	3.2004	2.1253	1.0978	2.1528	3.4824	4.1087	3.5146	2.5459		1.7593	2.4110	2.4969	4.3094	3.8303	3.7853
H10	2.6391	2.1324	1.0962	2.1662	2.7871	3.7210	2.4504	3.0866	1.7593		2.5134	3.0658	3.7946	3.1304	2.6145
H11	4.5094	3.4557	2.1531	1.0955	2.1556	5.4613	4.6786	3.8192	2.4110	2.5134		1.7517	2.5025	3.0723	2.5113
H12	3.9758	2.7562	2.1584	1.0969	2.1562	4.6913	4.5291	2.6427	2.4969	3.0658	1.7517		2.4913	2.5292	3.0723
H13	4.8123	4.0930	3.5060	2.1741	1.0930	5.5347	5.0061	4.3519	4.3094	3.7946	2.5025	2.4913		1.7692	1.7665
H14	3.2528	2.8023	2.8149	2.1726	1.0930	3.8557	3.5391	3.1364	3.8303	3.1304	3.0723	2.5292	1.7692		1.7629
H15	3.9213	3.5181	2.8276	2.1710	1.0944	4.7969	3.7667	4.1957	3.7853	2.6145	2.5113	3.0723	1.7665	1.7629

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	125.490	C1	C2	H8	118.838
C2	C1	H6	121.787	C2	C1	H7	121.465
C2	C3	C4	113.218	C2	C3	H9	108.929
C2	C3	H10	109.587	C3	C2	H8	115.671
C3	C4	C5	113.376	C3	C4	H11	108.719
C3	C4	H12	109.051	C4	C3	H9	108.566
C4	C3	H10	109.702	C4	C5	H13	111.317
C4	C5	H14	111.195	C4	C5	H15	110.987
C5	C4	H11	109.701	C5	C4	H12	109.663
H6	C1	H7	116.747	H9	C3	H10	106.617
H11	C4	H12	106.067	H13	C5	H14	108.057
H13	C5	H15	107.714	H14	C5	H15	107.398

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.302
2	C	-0.054
3	C	-0.279
4	C	-0.249
5	C	-0.391
6	H	0.125
7	H	0.121
8	H	0.117
9	H	0.136
10	H	0.127
11	H	0.127
12	H	0.125
13	H	0.129
14	H	0.140
15	H	0.128

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.258	-0.208	-0.047	0.335
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.264	-1.197	0.344
y	-1.197	-33.347	0.420
z	0.344	0.420	-31.636

Traceless
	x	y	z
x	-0.772	-1.197	0.344
y	-1.197	-0.897	0.420
z	0.344	0.420	1.669

Polar
3z²-r²	3.338
x²-y²	0.083
xy	-1.197
xz	0.344
yz	0.420

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.105	-1.398	-0.208
y	-1.398	7.301	0.454
z	-0.208	0.454	7.251

<r²> (average value of r²) Å²

<r²>	152.272
(<r²>)^1/2	12.340

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

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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