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 HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-195.214125
Energy at 298.15K	-195.224623
HF Energy	-195.214125
Nuclear repulsion energy	170.700004

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3353	3033	21.52
2	A	3277	2965	3.85
3	A	3264	2953	30.75
4	A	3211	2905	62.70
5	A	3211	2904	95.78
6	A	3187	2883	7.73
7	A	3168	2866	11.98
8	A	3151	2851	24.35
9	A	3147	2847	54.46
10	A	3137	2838	15.10
11	A	1838	1663	18.20
12	A	1626	1471	6.39
13	A	1614	1460	5.48
14	A	1610	1456	0.35
15	A	1604	1451	4.09
16	A	1574	1424	1.68
17	A	1537	1390	1.34
18	A	1512	1367	0.14
19	A	1439	1302	0.63
20	A	1426	1290	0.93
21	A	1409	1274	5.45
22	A	1372	1241	0.08
23	A	1294	1171	0.22
24	A	1207	1092	1.03
25	A	1137	1029	10.89
26	A	1113	1007	2.74
27	A	1099	995	0.98
28	A	1065	963	58.81
29	A	1011	915	0.26
30	A	952	862	5.14
31	A	940	850	0.06
32	A	800	724	1.59
33	A	695	629	10.81
34	A	466	422	1.62
35	A	410	371	0.19
36	A	265	239	0.02
37	A	247	223	0.09
38	A	109	99	0.04
39	A	107	96	0.06

Unscaled Zero Point Vibrational Energy (zpe) 31791.8 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 28758.9 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 HF/daug-cc-pVTZ

A	B	C
0.62295	0.07096	0.06979

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.470	-0.208	-0.300
C2	1.414	0.334	0.268
C3	0.073	-0.323	0.419
C4	-1.052	0.452	-0.271
C5	-2.419	-0.193	-0.078
H6	3.401	0.323	-0.376
H7	2.444	-1.203	-0.708
H8	1.495	1.335	0.660
H9	0.117	-1.334	0.027
H10	-0.160	-0.408	1.478
H11	-1.074	1.468	0.111
H12	-0.830	0.529	-1.331
H13	-3.194	0.375	-0.580
H14	-2.437	-1.201	-0.479
H15	-2.680	-0.251	0.973

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3162	2.5056	3.5835	4.8949	1.0738	1.0754	2.0632	2.6290	3.1815	3.9423	3.5353	5.7011	5.0095	5.3058
C2	1.3162		1.5010	2.5269	3.8852	2.0884	2.0920	1.0784	2.1263	2.1196	2.7389	2.7625	4.6858	4.2121	4.1957
C3	2.5056	1.5010		1.5306	2.5450	3.4818	2.7693	2.1974	1.0848	1.0876	2.1493	2.1459	3.4870	2.8062	2.8093
C4	3.5835	2.5269	1.5306		1.5246	4.4554	3.8926	2.8515	2.1546	2.1435	1.0863	1.0853	2.1659	2.1665	2.1671
C5	4.8949	3.8852	2.5450	1.5246		5.8505	5.0075	4.2662	2.7829	2.7518	2.1464	2.1489	1.0837	1.0848	1.0849
H6	1.0738	2.0884	3.4818	4.4554	5.8505		1.8308	2.3944	3.6998	4.0807	4.6445	4.3418	6.5979	6.0336	6.2552
H7	1.0754	2.0920	2.7693	3.8926	5.0075	1.8308		3.0360	2.4444	3.4924	4.4929	3.7563	5.8565	4.8864	5.4768
H8	2.0632	1.0784	2.1974	2.8515	4.2662	2.3944	3.0360		3.0693	2.5385	2.6298	3.1653	4.9440	4.8149	4.4770
H9	2.6290	2.1263	1.0848	2.1546	2.7829	3.6998	2.4444	3.0693		1.7437	3.0455	2.4918	3.7747	2.6062	3.1449
H10	3.1815	2.1196	1.0876	2.1435	2.7518	4.0807	3.4924	2.5385	1.7437		2.4943	3.0360	3.7487	3.1048	2.5748
H11	3.9423	2.7389	2.1493	1.0863	2.1464	4.6445	4.4929	2.6298	3.0455	2.4943		1.7386	2.4838	3.0548	2.5061
H12	3.5353	2.7625	2.1459	1.0853	2.1489	4.3418	3.7563	3.1653	2.4918	3.0360	1.7386		2.4852	2.5103	3.0565
H13	5.7011	4.6858	3.4870	2.1659	1.0837	6.5979	5.8565	4.9440	3.7747	3.7487	2.4838	2.4852		1.7516	1.7520
H14	5.0095	4.2121	2.8062	2.1665	1.0848	6.0336	4.8864	4.8149	2.6062	3.1048	3.0548	2.5103	1.7516		1.7519
H15	5.3058	4.1957	2.8093	2.1671	1.0849	6.2552	5.4768	4.4770	3.1449	2.5748	2.5061	3.0565	1.7520	1.7519

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	125.462	C1	C2	H8	118.666
C2	C1	H6	121.480	C2	C1	H7	121.700
C2	C3	C4	112.921	C2	C3	H9	109.580
C2	C3	H10	108.883	C3	C2	H8	115.871
C3	C4	C5	112.814	C3	C4	H11	109.253
C3	C4	H12	109.051	C4	C3	H9	109.761
C4	C3	H10	108.731	C4	C5	H13	111.144
C4	C5	H14	111.133	C4	C5	H15	111.174
C5	C4	H11	109.443	C5	C4	H12	109.696
H6	C1	H7	116.820	H9	C3	H10	106.770
H11	C4	H12	106.377	H13	C5	H14	107.747
H13	C5	H15	107.781	H14	C5	H15	107.695

Electronic energy levels

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

Number	Element	Mulliken
1	C	-2.341
2	C	0.569
3	C	-0.140
4	C	-0.603
5	C	-1.383
6	H	0.355
7	H	0.753
8	H	0.570
9	H	0.254
10	H	0.258
11	H	0.314
12	H	0.379
13	H	0.349
14	H	0.368
15	H	0.298

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

	x	y	z	Total
	-0.425	0.067	0.074	0.436
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.382	0.026	-0.650
y	0.026	-32.978	1.305
z	-0.650	1.305	-34.621

Traceless
	x	y	z
x	-0.582	0.026	-0.650
y	0.026	1.524	1.305
z	-0.650	1.305	-0.942

Polar
3z²-r²	-1.883
x²-y²	-1.404
xy	0.026
xz	-0.650
yz	1.305

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

	x	y	z
x	11.520	-0.440	-0.690
y	-0.440	8.212	0.235
z	-0.690	0.235	7.944

<r²> (average value of r²) Å²

<r²>	178.046
(<r²>)^1/2	13.343

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-195.213152
Energy at 298.15K	-195.223721
HF Energy	-195.213152
Nuclear repulsion energy	173.706855

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3353	3033	20.90
2	A	3277	2964	3.65
3	A	3261	2950	30.62
4	A	3223	2916	63.09
5	A	3208	2902	70.46
6	A	3186	2882	31.02
7	A	3173	2871	37.37
8	A	3154	2853	15.11
9	A	3148	2848	53.75
10	A	3139	2840	20.17
11	A	1839	1663	15.44
12	A	1623	1469	2.03
13	A	1615	1461	9.96
14	A	1609	1455	0.88
15	A	1603	1450	5.34
16	A	1574	1424	2.01
17	A	1540	1393	4.24
18	A	1497	1354	2.92
19	A	1476	1335	3.52
20	A	1428	1292	0.40
21	A	1398	1264	0.66
22	A	1361	1231	1.21
23	A	1290	1167	0.42
24	A	1192	1078	6.61
25	A	1139	1030	4.69
26	A	1129	1022	4.91
27	A	1091	987	1.28
28	A	1065	963	60.06
29	A	989	895	0.09
30	A	957	865	0.37
31	A	916	828	3.16
32	A	823	745	2.41
33	A	691	625	10.18
34	A	468	423	0.56
35	A	414	375	1.13
36	A	320	290	0.20
37	A	237	214	0.02
38	A	125	113	0.03
39	A	100	91	0.05

Unscaled Zero Point Vibrational Energy (zpe) 31813.5 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 28778.5 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 HF/daug-cc-pVTZ

A	B	C
0.31473	0.09780	0.08432

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.123	0.559	0.118
C2	-1.196	-0.219	-0.397
C3	-0.080	-0.874	0.365
C4	1.317	-0.528	-0.165
C5	1.711	0.933	0.030
H6	-2.900	0.985	-0.490
H7	-2.143	0.798	1.167
H8	-1.223	-0.424	-1.456
H9	-0.210	-1.951	0.303
H10	-0.151	-0.609	1.414
H11	2.040	-1.162	0.336
H12	1.371	-0.781	-1.220
H13	2.712	1.115	-0.345
H14	1.034	1.600	-0.490
H15	1.696	1.202	1.081

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3159	2.5087	3.6191	3.8535	1.0739	1.0754	2.0629	3.1622	2.6339	4.5108	3.9747	4.8889	3.3800	3.9912
C2	1.3159		1.5021	2.5424	3.1558	2.0882	2.0919	1.0787	2.1128	2.1276	3.4497	2.7535	4.1296	2.8799	3.5452
C3	2.5087	1.5021		1.5333	2.5658	3.4842	2.7742	2.1966	1.0867	1.0850	2.1393	2.1504	3.5002	2.8451	2.8241
C4	3.6191	2.5424	1.5333		1.5252	4.4914	3.9370	2.8512	2.1398	2.1579	1.0852	1.0865	2.1624	2.1711	2.1649
C5	3.8535	3.1558	2.5658	1.5252		4.6400	4.0201	3.5578	3.4762	2.7862	2.1430	2.1485	1.0839	1.0830	1.0851
H6	1.0739	2.0882	3.4842	4.4914	4.6400		1.8307	2.3936	4.0602	3.7046	5.4493	4.6786	5.6148	3.9819	4.8618
H7	1.0754	2.0919	2.7742	3.9370	4.0201	1.8307		3.0359	3.4697	2.4514	4.6933	4.5316	5.0941	3.6716	3.8612
H8	2.0629	1.0787	2.1966	2.8512	3.5578	2.3936	3.0359		2.5404	3.0697	3.7957	2.6290	4.3691	3.1829	4.1956
H9	3.1622	2.1128	1.0867	2.1398	3.4762	4.0602	3.4697	2.5404		1.7431	2.3848	2.4881	4.2849	3.8462	3.7657
H10	2.6339	2.1276	1.0850	2.1579	2.7862	3.7046	2.4514	3.0697	1.7431		2.5036	3.0475	3.7766	3.1486	2.6084
H11	4.5108	3.4497	2.1393	1.0852	2.1430	5.4493	4.6933	3.7957	2.3848	2.5036		1.7371	2.4701	3.0540	2.5020
H12	3.9747	2.7535	2.1504	1.0865	2.1485	4.6786	4.5316	2.6290	2.4881	3.0475	1.7371		2.4821	2.5138	3.0549
H13	4.8889	4.1296	3.5002	2.1624	1.0839	5.6148	5.0941	4.3691	4.2849	3.7766	2.4701	2.4821		1.7522	1.7522
H14	3.3800	2.8799	2.8451	2.1711	1.0830	3.9819	3.6716	3.1829	3.8462	3.1486	3.0540	2.5138	1.7522		1.7503
H15	3.9912	3.5452	2.8241	2.1649	1.0851	4.8618	3.8612	4.1956	3.7657	2.6084	2.5020	3.0549	1.7522	1.7503

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	125.678	C1	C2	H8	118.627
C2	C1	H6	121.474	C2	C1	H7	121.714
C2	C3	C4	113.768	C2	C3	H9	108.328
C2	C3	H10	109.596	C3	C2	H8	115.694
C3	C4	C5	114.054	C3	C4	H11	108.356
C3	C4	H12	109.146	C4	C3	H9	108.303
C4	C3	H10	109.824	C4	C5	H13	110.817
C4	C5	H14	111.574	C4	C5	H15	110.943
C5	C4	H11	109.199	C5	C4	H12	109.553
H6	C1	H7	116.813	H9	C3	H10	106.767
H11	C4	H12	106.235	H13	C5	H14	107.922
H13	C5	H15	107.763	H14	C5	H15	107.661

Electronic energy levels

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

Number	Element	Mulliken
1	C	-2.517
2	C	0.399
3	C	-0.017
4	C	-0.361
5	C	-1.455
6	H	0.318
7	H	0.674
8	H	0.654
9	H	0.235
10	H	0.275
11	H	0.409
12	H	0.246
13	H	0.284
14	H	0.371
15	H	0.486

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

	x	y	z	Total
	0.367	-0.241	-0.023	0.440
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.554	-1.404	0.272
y	-1.404	-34.601	0.476
z	0.272	0.476	-32.440

Traceless
	x	y	z
x	-1.033	-1.404	0.272
y	-1.404	-1.104	0.476
z	0.272	0.476	2.137

Polar
3z²-r²	4.275
x²-y²	0.047
xy	-1.404
xz	0.272
yz	0.476

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

	x	y	z
x	10.465	-0.913	-0.396
y	-0.913	8.763	0.322
z	-0.396	0.322	8.053

<r²> (average value of r²) Å²

<r²>	154.457
(<r²>)^1/2	12.428

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

using model chemistry: HF/daug-cc-pVTZ

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: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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