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 M06-2X/3-21G*

	hartrees
Energy at 0K	-195.356374
Energy at 298.15K	-195.366740
HF Energy	-195.356374
Nuclear repulsion energy	169.731565

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3251	3080	11.07
2	A	3163	2996	1.17
3	A	3160	2993	50.75
4	A	3150	2984	24.63
5	A	3148	2982	3.75
6	A	3134	2969	0.69
7	A	3115	2950	1.68
8	A	3097	2934	23.46
9	A	3078	2916	18.52
10	A	3077	2915	7.52
11	A	1752	1660	7.68
12	A	1575	1492	8.41
13	A	1571	1488	10.10
14	A	1559	1477	2.96
15	A	1545	1463	4.00
16	A	1513	1433	2.22
17	A	1470	1392	6.21
18	A	1407	1333	1.09
19	A	1378	1305	0.65
20	A	1363	1291	0.00
21	A	1348	1277	0.16
22	A	1314	1245	0.24
23	A	1231	1166	1.03
24	A	1146	1085	4.25
25	A	1081	1024	6.63
26	A	1064	1008	4.64
27	A	1051	996	1.04
28	A	1006	953	60.70
29	A	968	917	2.18
30	A	919	871	3.68
31	A	912	864	6.31
32	A	782	741	4.29
33	A	666	631	11.91
34	A	461	437	1.06
35	A	394	373	0.23
36	A	271	257	0.01
37	A	246	233	0.26
38	A	128	121	0.01
39	A	88	84	0.07

Unscaled Zero Point Vibrational Energy (zpe) 30791.8 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 29166.0 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 M06-2X/3-21G*

A	B	C
0.58092	0.07125	0.07055

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.445	-0.235	-0.326
C2	1.419	0.350	0.285
C3	0.068	-0.293	0.489
C4	-1.032	0.442	-0.314
C5	-2.414	-0.198	-0.088
H6	3.392	0.271	-0.473
H7	2.372	-1.252	-0.701
H8	1.514	1.372	0.650
H9	0.104	-1.344	0.175
H10	-0.201	-0.271	1.554
H11	-1.054	1.497	-0.012
H12	-0.769	0.413	-1.378
H13	-3.191	0.324	-0.654
H14	-2.404	-1.247	-0.404
H15	-2.681	-0.165	0.974

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3294	2.5131	3.5421	4.8652	1.0844	1.0861	2.0979	2.6379	3.2459	3.9167	3.4432	5.6732	4.9537	5.2885
C2	1.3294		1.5104	2.5251	3.8909	2.1150	2.1088	1.0890	2.1474	2.1500	2.7424	2.7492	4.7054	4.2005	4.1897
C3	2.5131	1.5104		1.5477	2.5505	3.5062	2.7649	2.2111	1.0971	1.0988	2.1709	2.1638	3.5087	2.7961	2.7945
C4	3.5421	2.5251	1.5477		1.5404	4.4305	3.8223	2.8769	2.1727	2.1652	1.0971	1.0958	2.1891	2.1783	2.1789
C5	4.8652	3.8909	2.5505	1.5404		5.8385	4.9397	4.2947	2.7794	2.7567	2.1746	2.1777	1.0941	1.0955	1.0955
H6	1.0844	2.1150	3.5062	4.4305	5.8385		1.8472	2.4495	3.7202	4.1612	4.6354	4.2612	6.5863	5.9922	6.2585
H7	1.0861	2.1088	2.7649	3.8223	4.9397	1.8472		3.0734	2.4333	3.5593	4.4466	3.6193	5.7828	4.7855	5.4336
H8	2.0979	1.0890	2.2111	2.8769	4.2947	2.4495	3.0734		3.0964	2.5414	2.6551	3.2009	4.9940	4.8292	4.4796
H9	2.6379	2.1474	1.0971	2.1727	2.7794	3.7202	2.4333	3.0964		1.7731	3.0732	2.5018	3.7855	2.5759	3.1280
H10	3.2459	2.1500	1.0988	2.1652	2.7567	4.1612	3.5593	2.5414	1.7731		2.5106	3.0631	3.7644	3.1044	2.5488
H11	3.9167	2.7424	2.1709	1.0971	2.1746	4.6354	4.4466	2.6551	3.0732	2.5106		1.7670	2.5209	3.0829	2.5257
H12	3.4432	2.7492	2.1638	1.0958	2.1777	4.2612	3.6193	3.2009	2.5018	3.0631	1.7670		2.5291	2.5247	3.0851
H13	5.6732	4.7054	3.5087	2.1891	1.0941	6.5863	5.7828	4.9940	3.7855	3.7644	2.5209	2.5291		1.7754	1.7753
H14	4.9537	4.2005	2.7961	2.1783	1.0955	5.9922	4.7855	4.8292	2.5759	3.1044	3.0829	2.5247	1.7754		1.7739
H15	5.2885	4.1897	2.7945	2.1789	1.0955	6.2585	5.4336	4.4796	3.1280	2.5488	2.5257	3.0851	1.7753	1.7739

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	124.366	C1	C2	H8	120.004
C2	C1	H6	122.050	C2	C1	H7	121.299
C2	C3	C4	111.316	C2	C3	H9	109.873
C2	C3	H10	109.978	C3	C2	H8	115.605
C3	C4	C5	111.359	C3	C4	H11	109.144
C3	C4	H12	108.673	C4	C3	H9	109.282
C4	C3	H10	108.610	C4	C5	H13	111.262
C4	C5	H14	110.314	C4	C5	H15	110.363
C5	C4	H11	109.936	C5	C4	H12	110.254
H6	C1	H7	116.651	H9	C3	H10	107.700
H11	C4	H12	107.376	H13	C5	H14	108.352
H13	C5	H15	108.341	H14	C5	H15	108.116

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.392
2	C	-0.184
3	C	-0.433
4	C	-0.397
5	C	-0.570
6	H	0.195
7	H	0.189
8	H	0.198
9	H	0.199
10	H	0.207
11	H	0.196
12	H	0.206
13	H	0.197
14	H	0.194
15	H	0.193

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

	x	y	z	Total
	-0.306	0.071	0.017	0.315
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.263	0.221	-0.822
y	0.221	-32.478	1.122
z	-0.822	1.122	-34.290

Traceless
	x	y	z
x	0.121	0.221	-0.822
y	0.221	1.299	1.122
z	-0.822	1.122	-1.419

Polar
3z²-r²	-2.839
x²-y²	-0.785
xy	0.221
xz	-0.822
yz	1.122

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

	x	y	z
x	9.481	-0.345	-1.016
y	-0.345	6.675	0.685
z	-1.016	0.685	5.739

<r²> (average value of r²) Å²

<r²>	177.215
(<r²>)^1/2	13.312

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-195.357593
Energy at 298.15K	-195.368035
HF Energy	-195.357593
Nuclear repulsion energy	173.974995

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3053	10.25
2	A	3162	2995	24.08
3	A	3146	2980	2.52
4	A	3137	2971	32.29
5	A	3134	2968	3.78
6	A	3126	2961	11.97
7	A	3108	2944	13.40
8	A	3078	2916	13.13
9	A	3069	2907	15.32
10	A	3064	2902	16.07
11	A	1753	1660	6.10
12	A	1577	1494	7.18
13	A	1568	1485	11.04
14	A	1555	1473	3.58
15	A	1540	1459	8.46
16	A	1505	1425	2.80
17	A	1464	1387	10.29
18	A	1412	1338	0.81
19	A	1385	1312	1.15
20	A	1364	1292	0.73
21	A	1325	1255	1.49
22	A	1301	1232	2.04
23	A	1223	1158	0.86
24	A	1134	1074	3.74
25	A	1083	1026	5.18
26	A	1061	1005	3.44
27	A	1048	993	1.52
28	A	1004	951	67.93
29	A	946	896	1.61
30	A	918	870	1.54
31	A	882	836	2.68
32	A	805	762	5.52
33	A	670	635	10.96
34	A	446	422	0.34
35	A	410	389	3.15
36	A	315	298	0.22
37	A	263	249	0.11
38	A	137	130	0.03
39	A	83	79	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30711.5 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 29090.0 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 M06-2X/3-21G*

A	B	C
0.28691	0.10644	0.08841

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.020	0.593	0.112
C2	-1.172	-0.302	-0.388
C3	-0.046	-0.943	0.387
C4	1.332	-0.509	-0.176
C5	1.560	1.001	0.016
H6	-2.803	1.042	-0.489
H7	-1.962	0.906	1.151
H8	-1.246	-0.596	-1.435
H9	-0.133	-2.036	0.328
H10	-0.111	-0.655	1.444
H11	2.123	-1.074	0.330
H12	1.378	-0.761	-1.243
H13	2.525	1.312	-0.394
H14	0.766	1.568	-0.479
H15	1.540	1.251	1.083

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3298	2.5164	3.5399	3.6042	1.0845	1.0865	2.0985	3.2426	2.6408	4.4706	3.9004	4.6296	3.0108	3.7484
C2	1.3298		1.5104	2.5215	3.0536	2.1156	2.1093	1.0897	2.1446	2.1461	3.4596	2.7285	4.0345	2.6951	3.4542
C3	2.5164	1.5104		1.5502	2.5485	3.5088	2.7701	2.2089	1.0977	1.0971	2.1732	2.1718	3.5081	2.7781	2.7952
C4	3.5399	2.5215	1.5502		1.5395	4.4273	3.8224	2.8697	2.1753	2.1742	1.0958	1.0971	2.1886	2.1744	2.1744
C5	3.6042	3.0536	2.5485	1.5395		4.3920	3.7009	3.5395	3.4909	2.7514	2.1725	2.1737	1.0942	1.0941	1.0959
H6	1.0845	2.1156	3.5088	4.4273	4.3920		1.8477	2.4501	4.1555	3.7231	5.4232	4.6151	5.3360	3.6078	4.6235
H7	1.0865	2.1093	2.7701	3.8224	3.7009	1.8477		3.0743	3.5598	2.4386	4.6126	4.4341	4.7627	3.2462	3.5194
H8	2.0985	1.0897	2.2089	2.8697	3.5395	2.4501	3.0743		2.5334	3.0944	3.8328	2.6358	4.3530	3.1060	4.1849
H9	3.2426	2.1446	1.0977	2.1753	3.4909	4.1555	3.5598	2.5334		1.7752	2.4529	2.5256	4.3359	3.8016	3.7647
H10	2.6408	2.1461	1.0971	2.1742	2.7514	3.7231	2.4386	3.0944	1.7752		2.5309	3.0735	3.7676	3.0675	2.5470
H11	4.4706	3.4596	2.1732	1.0958	2.1725	5.4232	4.6126	3.8328	2.4529	2.5309		1.7686	2.5255	3.0782	2.5121
H12	3.9004	2.7285	2.1718	1.0971	2.1737	4.6151	4.4341	2.6358	2.5256	3.0735	1.7686		2.5176	2.5266	3.0801
H13	4.6296	4.0345	3.5081	2.1886	1.0942	5.3360	4.7627	4.3530	4.3359	3.7676	2.5255	2.5176		1.7796	1.7763
H14	3.0108	2.6951	2.7781	2.1744	1.0941	3.6078	3.2462	3.1060	3.8016	3.0675	3.0782	2.5266	1.7796		1.7723
H15	3.7484	3.4542	2.7952	2.1744	1.0959	4.6235	3.5194	4.1849	3.7647	2.5470	2.5121	3.0801	1.7763	1.7723

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	124.623	C1	C2	H8	119.976
C2	C1	H6	122.060	C2	C1	H7	121.276
C2	C3	C4	110.937	C2	C3	H9	109.611
C2	C3	H10	109.765	C3	C2	H8	115.376
C3	C4	C5	111.141	C3	C4	H11	109.228
C3	C4	H12	109.048	C4	C3	H9	109.285
C4	C3	H10	109.229	C4	C5	H13	111.277
C4	C5	H14	110.155	C4	C5	H15	110.053
C5	C4	H11	109.907	C5	C4	H12	109.924
H6	C1	H7	116.664	H9	C3	H10	107.956
H11	C4	H12	107.512	H13	C5	H14	108.829
H13	C5	H15	108.400	H14	C5	H15	108.045

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.391
2	C	-0.182
3	C	-0.436
4	C	-0.403
5	C	-0.566
6	H	0.196
7	H	0.190
8	H	0.198
9	H	0.211
10	H	0.199
11	H	0.200
12	H	0.195
13	H	0.193
14	H	0.207
15	H	0.189

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

	x	y	z	Total
	0.192	-0.133	-0.056	0.240
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.845	-1.417	0.502
y	-1.417	-33.797	0.614
z	0.502	0.614	-32.248

Traceless
	x	y	z
x	-0.823	-1.417	0.502
y	-1.417	-0.751	0.614
z	0.502	0.614	1.573

Polar
3z²-r²	3.147
x²-y²	-0.048
xy	-1.417
xz	0.502
yz	0.614

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

	x	y	z
x	8.108	-1.403	-0.100
y	-1.403	6.849	0.546
z	-0.100	0.546	6.628

<r²> (average value of r²) Å²

<r²>	148.766
(<r²>)^1/2	12.197

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

using model chemistry: M06-2X/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: M06-2X/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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