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 TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-196.619110
Energy at 298.15K	-196.629247
HF Energy	-196.619110
Nuclear repulsion energy	169.911476

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3104	21.53
2	A	3124	3025	5.76
3	A	3111	3012	31.74
4	A	3087	2989	42.86
5	A	3083	2985	64.11
6	A	3053	2956	16.78
7	A	3034	2938	10.54
8	A	3018	2923	40.21
9	A	3014	2919	24.36
10	A	2991	2896	20.22
11	A	1702	1648	14.18
12	A	1517	1469	4.88
13	A	1509	1461	5.75
14	A	1502	1454	0.54
15	A	1488	1441	3.05
16	A	1460	1414	1.13
17	A	1414	1370	1.08
18	A	1375	1331	1.34
19	A	1333	1291	0.69
20	A	1323	1281	0.28
21	A	1295	1254	4.21
22	A	1267	1227	0.16
23	A	1199	1161	0.30
24	A	1111	1076	0.58
25	A	1050	1017	7.27
26	A	1037	1004	8.62
27	A	1021	989	3.22
28	A	950	920	0.22
29	A	946	916	38.58
30	A	884	856	5.84
31	A	867	839	0.46
32	A	739	716	2.31
33	A	642	622	9.33
34	A	422	408	1.40
35	A	374	362	0.18
36	A	242	234	0.02
37	A	221	214	0.07
38	A	103	100	0.04
39	A	95	92	0.06

Unscaled Zero Point Vibrational Energy (zpe) 29904.0 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 28956.1 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 TPSSh/cc-pVTZ

A	B	C
0.61142	0.07061	0.06950

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.477	-0.217	-0.303
C2	1.415	0.341	0.271
C3	0.073	-0.313	0.432
C4	-1.053	0.449	-0.283
C5	-2.424	-0.197	-0.079
H6	3.418	0.313	-0.397
H7	2.446	-1.227	-0.698
H8	1.492	1.358	0.651
H9	0.120	-1.341	0.058
H10	-0.171	-0.374	1.500
H11	-1.077	1.482	0.081
H12	-0.823	0.503	-1.351
H13	-3.206	0.362	-0.598
H14	-2.436	-1.221	-0.461
H15	-2.687	-0.235	0.982

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3298	2.5155	3.5926	4.9064	1.0840	1.0857	2.0881	2.6365	3.2073	3.9576	3.5369	5.7200	5.0171	5.3214
C2	1.3298		1.5014	2.5315	3.8922	2.1121	2.1125	1.0887	2.1334	2.1301	2.7468	2.7684	4.7016	4.2195	4.2026
C3	2.5155	1.5014		1.5369	2.5518	3.5028	2.7829	2.2036	1.0943	1.0971	2.1607	2.1563	3.5029	2.8138	2.8154
C4	3.5926	2.5315	1.5369		1.5295	4.4750	3.9026	2.8596	2.1672	2.1529	1.0949	1.0939	2.1775	2.1761	2.1764
C5	4.9064	3.8922	2.5518	1.5295		5.8733	5.0165	4.2767	2.7924	2.7571	2.1586	2.1613	1.0923	1.0932	1.0933
H6	1.0840	2.1121	3.5028	4.4750	5.8733		1.8458	2.4294	3.7178	4.1175	4.6694	4.3517	6.6275	6.0522	6.2830
H7	1.0857	2.1125	2.7829	3.9026	5.0165	1.8458		3.0686	2.4491	3.5229	4.5121	3.7563	5.8722	4.8879	5.4915
H8	2.0881	1.0887	2.2036	2.8596	4.2767	2.4294	3.0686		3.0855	2.5471	2.6345	3.1783	4.9624	4.8292	4.4848
H9	2.6365	2.1334	1.0943	2.1672	2.7924	3.7178	2.4491	3.0855		1.7602	3.0658	2.5048	3.7933	2.6104	3.1548
H10	3.2073	2.1301	1.0971	2.1529	2.7571	4.1175	3.5229	2.5471	1.7602		2.5055	3.0533	3.7622	3.1134	2.5726
H11	3.9576	2.7468	2.1607	1.0949	2.1586	4.6694	4.5121	2.6345	3.0658	2.5055		1.7532	2.4996	3.0738	2.5200
H12	3.5369	2.7684	2.1563	1.0939	2.1613	4.3517	3.7563	3.1783	2.5048	3.0533	1.7532		2.5028	2.5231	3.0756
H13	5.7200	4.7016	3.5029	2.1775	1.0923	6.6275	5.8722	4.9624	3.7933	3.7622	2.4996	2.5028		1.7660	1.7665
H14	5.0171	4.2195	2.8138	2.1761	1.0932	6.0522	4.8879	4.8292	2.6104	3.1134	3.0738	2.5231	1.7660		1.7655
H15	5.3214	4.2026	2.8154	2.1764	1.0933	6.2830	5.4915	4.4848	3.1548	2.5726	2.5200	3.0756	1.7665	1.7655

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	125.263	C1	C2	H8	119.059
C2	C1	H6	121.765	C2	C1	H7	121.659
C2	C3	C4	112.854	C2	C3	H9	109.546
C2	C3	H10	109.129	C3	C2	H8	115.674
C3	C4	C5	112.648	C3	C4	H11	109.219
C3	C4	H12	108.940	C4	C3	H9	109.759
C4	C3	H10	108.491	C4	C5	H13	111.210
C4	C5	H14	111.048	C4	C5	H15	111.066
C5	C4	H11	109.565	C5	C4	H12	109.830
H6	C1	H7	116.576	H9	C3	H10	106.879
H11	C4	H12	106.445	H13	C5	H14	107.814
H13	C5	H15	107.848	H14	C5	H15	107.695

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.230
2	C	-0.101
3	C	-0.060
4	C	-0.095
5	C	-0.228
6	H	0.093
7	H	0.085
8	H	0.087
9	H	0.053
10	H	0.061
11	H	0.059
12	H	0.066
13	H	0.075
14	H	0.069
15	H	0.067

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

	x	y	z	Total
	-0.407	0.075	0.066	0.419
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	11.908	-0.327	-0.794
y	-0.327	8.234	0.412
z	-0.794	0.412	7.546

<r²> (average value of r²) Å²

<r²>	178.729
(<r²>)^1/2	13.369

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-196.618545
Energy at 298.15K	-196.628749
HF Energy	-196.618545
Nuclear repulsion energy	173.205019

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3104	20.56
2	A	3124	3025	5.88
3	A	3108	3009	31.13
4	A	3092	2994	42.00
5	A	3083	2986	47.91
6	A	3048	2951	30.69
7	A	3038	2942	25.64
8	A	3021	2925	24.81
9	A	3011	2916	31.40
10	A	2998	2903	25.24
11	A	1702	1648	11.63
12	A	1517	1469	2.40
13	A	1509	1461	7.67
14	A	1498	1451	0.32
15	A	1487	1440	6.41
16	A	1461	1414	1.27
17	A	1418	1373	3.43
18	A	1373	1330	4.78
19	A	1353	1310	1.01
20	A	1327	1285	1.00
21	A	1288	1247	0.25
22	A	1256	1216	1.70
23	A	1194	1156	0.28
24	A	1094	1060	4.73
25	A	1064	1030	3.81
26	A	1039	1006	11.10
27	A	1009	977	1.43
28	A	946	916	40.32
29	A	929	899	0.17
30	A	880	852	0.30
31	A	859	832	2.86
32	A	764	740	3.56
33	A	640	620	8.96
34	A	423	410	0.45
35	A	374	362	1.40
36	A	287	278	0.17
37	A	213	207	0.06
38	A	117	114	0.01
39	A	92	89	0.04

Unscaled Zero Point Vibrational Energy (zpe) 29920.0 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 28971.5 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 TPSSh/cc-pVTZ

A	B	C
0.30624	0.09915	0.08479

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.111	0.567	0.118
C2	-1.188	-0.240	-0.399
C3	-0.072	-0.892	0.366
C4	1.326	-0.524	-0.161
C5	1.679	0.952	0.026
H6	-2.893	1.003	-0.492
H7	-2.120	0.819	1.174
H8	-1.217	-0.461	-1.465
H9	-0.191	-1.980	0.302
H10	-0.151	-0.625	1.425
H11	2.067	-1.144	0.351
H12	1.387	-0.784	-1.224
H13	2.679	1.166	-0.359
H14	0.970	1.599	-0.495
H15	1.661	1.226	1.084

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3299	2.5186	3.6163	3.8104	1.0840	1.0856	2.0878	3.1943	2.6395	4.5205	3.9822	4.8504	3.3062	3.9491
C2	1.3299		1.5018	2.5410	3.1337	2.1121	2.1127	1.0891	2.1243	2.1329	3.4605	2.7581	4.1147	2.8363	3.5305
C3	2.5186	1.5018		1.5394	2.5659	3.5050	2.7881	2.2022	1.0963	1.0945	2.1543	2.1610	3.5117	2.8340	2.8294
C4	3.6163	2.5410	1.5394		1.5290	4.4992	3.9323	2.8586	2.1531	2.1701	1.0941	1.0952	2.1739	2.1778	2.1738
C5	3.8104	3.1337	2.5659	1.5290		4.6021	3.9712	3.5510	3.4884	2.7918	2.1568	2.1587	1.0924	1.0920	1.0935
H6	1.0840	2.1121	3.5050	4.4992	4.6021		1.8457	2.4285	4.1023	3.7207	5.4706	4.6958	5.5764	3.9091	4.8250
H7	1.0856	2.1127	2.7881	3.9323	3.9712	1.8457		3.0685	3.5097	2.4547	4.6974	4.5408	5.0498	3.5976	3.8043
H8	2.0878	1.0891	2.2022	2.8586	3.5510	2.4285	3.0685		2.5454	3.0844	3.8147	2.6356	4.3653	3.1572	4.1989
H9	3.1943	2.1243	1.0963	2.1531	3.4884	4.1023	3.5097	2.5454		1.7606	2.4080	2.4993	4.3094	3.8455	3.7842
H10	2.6395	2.1329	1.0945	2.1701	2.7918	3.7207	2.4547	3.0844	1.7606		2.5186	3.0670	3.7946	3.1445	2.6127
H11	4.5205	3.4605	2.1543	1.0941	2.1568	5.4706	4.6974	3.8147	2.4080	2.5186		1.7527	2.4936	3.0732	2.5141
H12	3.9822	2.7581	2.1610	1.0952	2.1587	4.6958	4.5408	2.6356	2.4993	3.0670	1.7527		2.4942	2.5260	3.0726
H13	4.8504	4.1147	3.5117	2.1739	1.0924	5.5764	5.0498	4.3653	4.3094	3.7946	2.4936	2.4942		1.7681	1.7666
H14	3.3062	2.8363	2.8340	2.1778	1.0920	3.9091	3.5976	3.1572	3.8455	3.1445	3.0732	2.5260	1.7681		1.7641
H15	3.9491	3.5305	2.8294	2.1738	1.0935	4.8250	3.8043	4.1989	3.7842	2.6127	2.5141	3.0726	1.7666	1.7641

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	125.499	C1	C2	H8	119.004
C2	C1	H6	121.748	C2	C1	H7	121.677
C2	C3	C4	113.335	C2	C3	H9	108.694
C2	C3	H10	109.468	C3	C2	H8	115.496
C3	C4	C5	113.491	C3	C4	H11	108.593
C3	C4	H12	109.057	C4	C3	H9	108.376
C4	C3	H10	109.802	C4	C5	H13	110.958
C4	C5	H14	111.287	C4	C5	H15	110.883
C5	C4	H11	109.497	C5	C4	H12	109.582
H6	C1	H7	116.575	H9	C3	H10	106.956
H11	C4	H12	106.370	H13	C5	H14	108.077
H13	C5	H15	107.842	H14	C5	H15	107.646

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.223
2	C	-0.104
3	C	-0.066
4	C	-0.104
5	C	-0.220
6	H	0.094
7	H	0.086
8	H	0.089
9	H	0.068
10	H	0.048
11	H	0.062
12	H	0.057
13	H	0.073
14	H	0.077
15	H	0.064

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

	x	y	z	Total
	0.327	-0.242	-0.026	0.408
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	10.541	-1.118	-0.267
y	-1.118	8.648	0.369
z	-0.267	0.369	8.141

<r²> (average value of r²) Å²

<r²>	153.746
(<r²>)^1/2	12.399

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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