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	hartrees
Energy at 0K	-195.208214
Energy at 298.15K	-195.218729
Nuclear repulsion energy	170.688473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3351	3045	21.30
2	A	3276	2977	3.84
3	A	3263	2965	30.14
4	A	3211	2917	67.93
5	A	3210	2916	88.87
6	A	3186	2895	7.74
7	A	3166	2877	11.47
8	A	3150	2862	25.67
9	A	3145	2858	52.41
10	A	3135	2849	14.41
11	A	1837	1669	18.13
12	A	1626	1478	6.90
13	A	1615	1467	5.73
14	A	1611	1463	0.36
15	A	1605	1458	4.12
16	A	1573	1429	1.80
17	A	1537	1397	1.40
18	A	1510	1372	0.14
19	A	1437	1306	0.62
20	A	1425	1294	0.88
21	A	1407	1278	5.23
22	A	1369	1244	0.08
23	A	1293	1175	0.24
24	A	1205	1095	1.02
25	A	1137	1033	10.83
26	A	1113	1011	2.55
27	A	1098	998	1.11
28	A	1066	969	59.60
29	A	1011	918	0.27
30	A	952	865	5.18
31	A	939	853	0.08
32	A	799	726	1.59
33	A	696	632	10.85
34	A	466	424	1.62
35	A	409	372	0.19
36	A	265	241	0.02
37	A	247	224	0.09
38	A	110	100	0.04
39	A	106	96	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.468	-0.209	-0.303
C2	1.415	0.334	0.271
C3	0.073	-0.322	0.424
C4	-1.050	0.450	-0.275
C5	-2.419	-0.192	-0.079
H6	3.399	0.320	-0.382
H7	2.439	-1.203	-0.713
H8	1.497	1.334	0.666
H9	0.117	-1.335	0.037
H10	-0.163	-0.400	1.483
H11	-1.071	1.470	0.101
H12	-0.826	0.519	-1.335
H13	-3.193	0.373	-0.586
H14	-2.437	-1.203	-0.472
H15	-2.681	-0.242	0.973

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3161	2.5053	3.5786	4.8918	1.0740	1.0756	2.0639	2.6291	3.1853	3.9372	3.5269	5.6970	5.0071	5.3049
C2	1.3161		1.5013	2.5268	3.8854	2.0891	2.0923	1.0786	2.1270	2.1204	2.7383	2.7625	4.6864	4.2128	4.1956
C3	2.5053	1.5013		1.5312	2.5454	3.4823	2.7691	2.1977	1.0850	1.0878	2.1501	2.1464	3.4879	2.8066	2.8096
C4	3.5786	2.5268	1.5312		1.5252	4.4520	3.8853	2.8551	2.1552	2.1445	1.0866	1.0855	2.1668	2.1672	2.1678
C5	4.8918	3.8854	2.5454	1.5252		5.8486	5.0026	4.2685	2.7838	2.7519	2.1472	2.1498	1.0839	1.0849	1.0850
H6	1.0740	2.0891	3.4823	4.4520	5.8486		1.8302	2.3965	3.7001	4.0847	4.6408	4.3354	6.5951	6.0322	6.2551
H7	1.0756	2.0923	2.7691	3.8853	5.0026	1.8302		3.0368	2.4444	3.4983	4.4860	3.7428	5.8493	4.8820	5.4758
H8	2.0639	1.0786	2.1977	2.8551	4.2685	2.3965	3.0368		3.0699	2.5358	2.6330	3.1719	4.9481	4.8174	4.4767
H9	2.6291	2.1270	1.0850	2.1552	2.7838	3.7001	2.4444	3.0699		1.7442	3.0463	2.4915	3.7758	2.6071	3.1460
H10	3.1853	2.1204	1.0878	2.1445	2.7519	4.0847	3.4983	2.5358	1.7442		2.4960	3.0369	3.7493	3.1046	2.5746
H11	3.9372	2.7383	2.1501	1.0866	2.1472	4.6408	4.4860	2.6330	3.0463	2.4960		1.7392	2.4850	3.0556	2.5071
H12	3.5269	2.7625	2.1464	1.0855	2.1498	4.3354	3.7428	3.1719	2.4915	3.0369	1.7392		2.4868	2.5111	3.0575
H13	5.6970	4.6864	3.4879	2.1668	1.0839	6.5951	5.8493	4.9481	3.7758	3.7493	2.4850	2.4868		1.7516	1.7520
H14	5.0071	4.2128	2.8066	2.1672	1.0849	6.0322	4.8820	4.8174	2.6071	3.1046	3.0556	2.5111	1.7516		1.7521
H15	5.3049	4.1956	2.8096	2.1678	1.0850	6.2551	5.4758	4.4767	3.1460	2.5746	2.5071	3.0575	1.7520	1.7521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.421	C1	C2	H8	118.722
C2	C1	H6	121.546	C2	C1	H7	121.725
C2	C3	C4	112.858	C2	C3	H9	109.594
C2	C3	H10	108.910	C3	C2	H8	115.856
C3	C4	C5	112.776	C3	C4	H11	109.260
C3	C4	H12	109.033	C4	C3	H9	109.752
C4	C3	H10	108.755	C4	C5	H13	111.168
C4	C5	H14	111.138	C4	C5	H15	111.180
C5	C4	H11	109.453	C5	C4	H12	109.718
H6	C1	H7	116.728	H9	C3	H10	106.782
H11	C4	H12	106.397	H13	C5	H14	107.730
H13	C5	H15	107.764	H14	C5	H15	107.693

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.455
2	C	0.183
3	C	-0.298
4	C	-0.185
5	C	-0.488
6	H	0.133
7	H	0.116
8	H	0.106
9	H	0.114
10	H	0.140
11	H	0.130
12	H	0.131
13	H	0.117
14	H	0.130
15	H	0.128

	x	y	z	Total
	-0.423	0.068	0.072	0.434
CHELPG
AIM
ESP

	x	y	z
x	11.434	-0.453	-0.695
y	-0.453	8.087	0.244
z	-0.695	0.244	7.858

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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