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(2df,p)

	hartrees
Energy at 0K	-196.502307
Energy at 298.15K	-196.512490
Nuclear repulsion energy	170.213030

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3107	15.27
2	A	3169	3026	3.81
3	A	3154	3011	26.52
4	A	3141	2999	30.30
5	A	3135	2993	44.75
6	A	3101	2961	18.15
7	A	3080	2941	5.33
8	A	3056	2917	39.45
9	A	3053	2915	19.98
10	A	3030	2893	17.18
11	A	1739	1660	11.05
12	A	1509	1441	4.89
13	A	1500	1432	6.12
14	A	1493	1426	0.60
15	A	1480	1413	3.19
16	A	1455	1389	1.21
17	A	1411	1347	1.74
18	A	1385	1323	1.00
19	A	1334	1274	0.62
20	A	1325	1265	0.07
21	A	1294	1236	4.08
22	A	1269	1211	0.19
23	A	1201	1147	0.45
24	A	1122	1071	0.83
25	A	1075	1026	2.00
26	A	1050	1003	8.99
27	A	1031	985	3.92
28	A	965	921	0.64
29	A	951	908	33.90
30	A	896	855	5.72
31	A	873	834	0.86
32	A	747	713	2.95
33	A	652	622	7.63
34	A	432	412	1.42
35	A	384	367	0.10
36	A	249	238	0.02
37	A	227	217	0.08
38	A	104	100	0.03
39	A	97	93	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30213.1 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 28844.5 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.61309	0.07095	0.06984

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.471	-0.215	-0.302
C2	1.409	0.339	0.270
C3	0.073	-0.314	0.430
C4	-1.050	0.449	-0.279
C5	-2.416	-0.196	-0.080
H6	3.413	0.314	-0.394
H7	2.440	-1.225	-0.699
H8	1.486	1.356	0.653
H9	0.117	-1.342	0.054
H10	-0.174	-0.383	1.498
H11	-1.072	1.482	0.087
H12	-0.818	0.511	-1.348
H13	-3.201	0.364	-0.596
H14	-2.430	-1.220	-0.465
H15	-2.682	-0.240	0.981

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3270	2.5094	3.5836	4.8927	1.0840	1.0859	2.0855	2.6348	3.2038	3.9477	3.5273	5.7090	5.0058	5.3101
C2	1.3270		1.4958	2.5230	3.8788	2.1110	2.1086	1.0896	2.1316	2.1294	2.7384	2.7590	4.6911	4.2084	4.1924
C3	2.5094	1.4958		1.5315	2.5436	3.4970	2.7760	2.1988	1.0958	1.0988	2.1568	2.1527	3.4969	2.8081	2.8101
C4	3.5836	2.5230	1.5315		1.5232	4.4670	3.8934	2.8507	2.1631	2.1492	1.0964	1.0955	2.1752	2.1726	2.1730
C5	4.8927	3.8788	2.5436	1.5232		5.8601	5.0025	4.2631	2.7835	2.7486	2.1559	2.1588	1.0929	1.0942	1.0943
H6	1.0840	2.1110	3.4970	4.4670	5.8601		1.8463	2.4279	3.7163	4.1147	4.6596	4.3421	6.6171	6.0413	6.2723
H7	1.0859	2.1086	2.7760	3.8934	5.0025	1.8463		3.0657	2.4450	3.5167	4.5031	3.7482	5.8610	4.8754	5.4792
H8	2.0855	1.0896	2.1988	2.8507	4.2631	2.4279	3.0657		3.0845	2.5481	2.6231	3.1669	4.9509	4.8186	4.4747
H9	2.6348	2.1316	1.0958	2.1631	2.7835	3.7163	2.4450	3.0845		1.7580	3.0639	2.5043	3.7863	2.6016	3.1471
H10	3.2038	2.1294	1.0988	2.1492	2.7486	4.1147	3.5167	2.5481	1.7580		2.5049	3.0520	3.7558	3.1056	2.5647
H11	3.9477	2.7384	2.1568	1.0964	2.1559	4.6596	4.5031	2.6231	3.0639	2.5049		1.7513	2.4995	3.0734	2.5203
H12	3.5273	2.7590	2.1527	1.0955	2.1588	4.3421	3.7482	3.1669	2.5043	3.0520	1.7513		2.5026	2.5241	3.0754
H13	5.7090	4.6911	3.4969	2.1752	1.0929	6.6171	5.8610	4.9509	3.7863	3.7558	2.4995	2.5026		1.7659	1.7664
H14	5.0058	4.2084	2.8081	2.1726	1.0942	6.0413	4.8754	4.8186	2.6016	3.1056	3.0734	2.5241	1.7659		1.7647
H15	5.3101	4.1924	2.8101	2.1730	1.0943	6.2723	5.4792	4.4747	3.1471	2.5647	2.5203	3.0754	1.7664	1.7647

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	125.379	C1	C2	H8	118.979
C2	C1	H6	121.893	C2	C1	H7	121.497
C2	C3	C4	112.899	C2	C3	H9	109.708
C2	C3	H10	109.363	C3	C2	H8	115.636
C3	C4	C5	112.752	C3	C4	H11	109.197
C3	C4	H12	108.933	C4	C3	H9	109.724
C4	C3	H10	108.469	C4	C5	H13	111.436
C4	C5	H14	111.150	C4	C5	H15	111.176
C5	C4	H11	109.692	C5	C4	H12	109.978
H6	C1	H7	116.609	H9	C3	H10	106.466
H11	C4	H12	106.064	H13	C5	H14	107.691
H13	C5	H15	107.723	H14	C5	H15	107.479

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.372
2	C	-0.008
3	C	-0.271
4	C	-0.226
5	C	-0.450
6	H	0.138
7	H	0.131
8	H	0.117
9	H	0.127
10	H	0.132
11	H	0.126
12	H	0.134
13	H	0.141
14	H	0.141
15	H	0.140

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

	x	y	z	Total
	-0.369	0.079	0.066	0.383
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.073	0.140	-0.535
y	0.140	-31.922	1.018
z	-0.535	1.018	-33.373

Traceless
	x	y	z
x	-0.426	0.140	-0.535
y	0.140	1.302	1.018
z	-0.535	1.018	-0.876

Polar
3z²-r²	-1.751
x²-y²	-1.152
xy	0.140
xz	-0.535
yz	1.018

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

	x	y	z
x	10.654	-0.307	-0.855
y	-0.307	7.385	0.527
z	-0.855	0.527	6.577

<r²> (average value of r²) Å²

<r²>	177.526
(<r²>)^1/2	13.324

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-196.502017
Energy at 298.15K	-196.512275
HF Energy	-196.502017
Nuclear repulsion energy	173.636499

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3107	14.47
2	A	3168	3025	3.67
3	A	3151	3009	26.68
4	A	3147	3004	29.62
5	A	3136	2994	33.01
6	A	3097	2957	25.12
7	A	3087	2947	20.29
8	A	3059	2920	21.03
9	A	3051	2912	28.86
10	A	3038	2901	23.15
11	A	1737	1658	8.75
12	A	1508	1440	2.44
13	A	1500	1432	8.83
14	A	1490	1423	0.28
15	A	1479	1412	6.51
16	A	1454	1389	1.27
17	A	1414	1350	6.12
18	A	1376	1313	2.95
19	A	1358	1296	1.25
20	A	1327	1267	1.14
21	A	1290	1232	0.14
22	A	1260	1203	2.02
23	A	1197	1142	0.35
24	A	1104	1054	2.28
25	A	1086	1037	5.49
26	A	1049	1001	7.86
27	A	1014	968	1.72
28	A	952	909	36.78
29	A	944	901	0.50
30	A	886	846	0.31
31	A	877	837	2.10
32	A	774	739	4.21
33	A	650	620	7.28
34	A	433	413	0.43
35	A	386	369	1.59
36	A	297	283	0.18
37	A	220	210	0.13
38	A	122	116	0.01
39	A	93	89	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30231.8 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 28862.3 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(2df,p)

A	B	C
0.30573	0.10034	0.08558

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.097	0.566	0.117
C2	-1.180	-0.245	-0.396
C3	-0.068	-0.896	0.365
C4	1.324	-0.519	-0.161
C5	1.660	0.955	0.025
H6	-2.880	1.004	-0.492
H7	-2.104	0.819	1.173
H8	-1.212	-0.468	-1.463
H9	-0.182	-1.985	0.300
H10	-0.147	-0.634	1.426
H11	2.071	-1.136	0.350
H12	1.387	-0.781	-1.224
H13	2.651	1.189	-0.372
H14	0.932	1.593	-0.481
H15	1.653	1.228	1.085

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3274	2.5131	3.5996	3.7789	1.0841	1.0859	2.0855	3.1955	2.6379	4.5083	3.9695	4.8140	3.2541	3.9298
C2	1.3274		1.4967	2.5298	3.1121	2.1113	2.1089	1.0899	2.1240	2.1311	3.4526	2.7505	4.0908	2.8010	3.5203
C3	2.5131	1.4967		1.5343	2.5547	3.4999	2.7816	2.1978	1.0975	1.0959	2.1523	2.1574	3.5045	2.8123	2.8268
C4	3.5996	2.5298	1.5343		1.5233	4.4831	3.9135	2.8508	2.1514	2.1661	1.0952	1.0967	2.1736	2.1721	2.1708
C5	3.7789	3.1121	2.5547	1.5233		4.5698	3.9375	3.5341	3.4805	2.7841	2.1553	2.1560	1.0929	1.0930	1.0944
H6	1.0841	2.1113	3.4999	4.4831	4.5698		1.8464	2.4274	4.1040	3.7193	5.4587	4.6833	5.5353	3.8570	4.8049
H7	1.0859	2.1089	2.7816	3.9135	3.9375	1.8464		3.0659	3.5098	2.4506	4.6826	4.5270	5.0133	3.5428	3.7803
H8	2.0855	1.0899	2.1978	2.8508	3.5341	2.4274	3.0659		2.5435	3.0834	3.8089	2.6292	4.3427	3.1320	4.1927
H9	3.1955	2.1240	1.0975	2.1514	3.4805	4.1040	3.5098	2.5435		1.7593	2.4080	2.4969	4.3074	3.8284	3.7826
H10	2.6379	2.1311	1.0959	2.1661	2.7841	3.7193	2.4506	3.0834	1.7593		2.5154	3.0652	3.7926	3.1242	2.6119
H11	4.5083	3.4526	2.1523	1.0952	2.1553	5.4587	4.6826	3.8089	2.4080	2.5154		1.7516	2.5027	3.0719	2.5105
H12	3.9695	2.7505	2.1574	1.0967	2.1560	4.6833	4.5270	2.6292	2.4969	3.0652	1.7516		2.4905	2.5292	3.0720
H13	4.8140	4.0908	3.5045	2.1736	1.0929	5.5353	5.0133	4.3427	4.3074	3.7926	2.5027	2.4905		1.7694	1.7666
H14	3.2541	2.8010	2.8123	2.1721	1.0930	3.8570	3.5428	3.1320	3.8284	3.1242	3.0719	2.5292	1.7694		1.7628
H15	3.9298	3.5203	2.8268	2.1708	1.0944	4.8049	3.7803	4.1927	3.7826	2.6119	2.5105	3.0720	1.7666	1.7628

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	125.610	C1	C2	H8	118.925
C2	C1	H6	121.879	C2	C1	H7	121.503
C2	C3	C4	113.152	C2	C3	H9	108.948
C2	C3	H10	109.599	C3	C2	H8	115.463
C3	C4	C5	113.337	C3	C4	H11	108.728
C3	C4	H12	109.033	C4	C3	H9	108.519
C4	C3	H10	109.756	C4	C5	H13	111.300
C4	C5	H14	111.174	C4	C5	H15	110.982
C5	C4	H11	109.713	C5	C4	H12	109.675
H6	C1	H7	116.617	H9	C3	H10	106.650
H11	C4	H12	106.096	H13	C5	H14	108.089
H13	C5	H15	107.737	H14	C5	H15	107.390

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.371
2	C	0.003
3	C	-0.281
4	C	-0.240
5	C	-0.436
6	H	0.138
7	H	0.132
8	H	0.117
9	H	0.134
10	H	0.127
11	H	0.126
12	H	0.126
13	H	0.138
14	H	0.149
15	H	0.138

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

	x	y	z	Total
	0.270	-0.225	-0.045	0.354
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.229	-1.160	0.336
y	-1.160	-33.281	0.401
z	0.336	0.401	-31.535

Traceless
	x	y	z
x	-0.821	-1.160	0.336
y	-1.160	-0.899	0.401
z	0.336	0.401	1.720

Polar
3z²-r²	3.440
x²-y²	0.052
xy	-1.160
xz	0.336
yz	0.401

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

	x	y	z
x	9.392	-1.248	-0.208
y	-1.248	7.564	0.395
z	-0.208	0.395	7.364

<r²> (average value of r²) Å²

<r²>	152.141
(<r²>)^1/2	12.335

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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