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	hartrees
Energy at 0K	-196.268395
Energy at 298.15K	-196.278611
HF Energy	-196.054362
Nuclear repulsion energy	169.743003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	3105	20.80
2	A	3189	3027	5.55
3	A	3171	3010	29.48
4	A	3152	2992	37.46
5	A	3148	2988	54.19
6	A	3114	2955	23.19
7	A	3093	2935	7.40
8	A	3075	2919	32.80
9	A	3069	2914	29.38
10	A	3047	2892	20.92
11	A	1735	1647	7.40
12	A	1559	1480	4.03
13	A	1550	1471	6.00
14	A	1544	1465	0.48
15	A	1531	1453	2.22
16	A	1491	1416	0.91
17	A	1459	1385	1.39
18	A	1420	1348	0.81
19	A	1360	1291	0.49
20	A	1348	1280	0.26
21	A	1326	1259	4.70
22	A	1298	1232	0.16
23	A	1225	1163	0.39
24	A	1140	1082	0.86
25	A	1078	1024	2.37
26	A	1054	1001	5.04
27	A	1039	986	9.97
28	A	972	923	0.64
29	A	938	890	35.98
30	A	908	862	5.35
31	A	894	849	0.43
32	A	763	724	2.30
33	A	649	616	7.69
34	A	440	418	1.24
35	A	387	368	0.11
36	A	255	242	0.02
37	A	235	223	0.09
38	A	106	101	0.02
39	A	98	93	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	2.474	-0.224	-0.307
C2	1.415	0.347	0.272
C3	0.072	-0.303	0.446
C4	-1.051	0.444	-0.290
C5	-2.422	-0.198	-0.081
H6	3.419	0.298	-0.415
H7	2.432	-1.239	-0.691
H8	1.501	1.369	0.641
H9	0.117	-1.340	0.091
H10	-0.179	-0.348	1.515
H11	-1.076	1.486	0.052
H12	-0.813	0.477	-1.359
H13	-3.204	0.348	-0.616
H14	-2.431	-1.232	-0.441
H15	-2.692	-0.214	0.980

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3353	2.5185	3.5878	4.9018	1.0847	1.0863	2.0933	2.6382	3.2208	3.9567	3.5224	5.7154	5.0096	5.3237
C2	1.3353		1.5021	2.5309	3.8919	2.1188	2.1165	1.0899	2.1360	2.1373	2.7476	2.7646	4.7037	4.2182	4.2048
C3	2.5185	1.5021		1.5364	2.5516	3.5075	2.7823	2.2083	1.0966	1.0990	2.1617	2.1567	3.5051	2.8133	2.8162
C4	3.5878	2.5309	1.5364		1.5288	4.4736	3.8896	2.8699	2.1659	2.1551	1.0969	1.0958	2.1799	2.1763	2.1767
C5	4.9018	3.8919	2.5516	1.5288		5.8716	5.0027	4.2864	2.7895	2.7571	2.1603	2.1632	1.0937	1.0946	1.0947
H6	1.0847	2.1188	3.5075	4.4736	5.8716		1.8473	2.4367	3.7203	4.1334	4.6722	4.3397	6.6260	6.0466	6.2884
H7	1.0863	2.1165	2.7823	3.8896	5.0027	1.8473		3.0731	2.4463	3.5330	4.5042	3.7322	5.8565	4.8702	5.4865
H8	2.0933	1.0899	2.2083	2.8699	4.2864	2.4367	3.0731		3.0912	2.5561	2.6463	3.1866	4.9764	4.8373	4.4947
H9	2.6382	2.1360	1.0966	2.1659	2.7895	3.7203	2.4463	3.0912		1.7603	3.0673	2.5042	3.7920	2.6053	3.1536
H10	3.2208	2.1373	1.0990	2.1551	2.7571	4.1334	3.5330	2.5561	1.7603		2.5111	3.0567	3.7652	3.1111	2.5724
H11	3.9567	2.7476	2.1617	1.0969	2.1603	4.6722	4.5042	2.6463	3.0673	2.5111		1.7544	2.5040	3.0766	2.5223
H12	3.5224	2.7646	2.1567	1.0958	2.1632	4.3397	3.7322	3.1866	2.5042	3.0567	1.7544		2.5069	2.5263	3.0787
H13	5.7154	4.7037	3.5051	2.1799	1.0937	6.6260	5.8565	4.9764	3.7920	3.7652	2.5040	2.5069		1.7678	1.7682
H14	5.0096	4.2182	2.8133	2.1763	1.0946	6.0466	4.8702	4.8373	2.6053	3.1111	3.0766	2.5263	1.7678		1.7670
H15	5.3237	4.2048	2.8162	2.1767	1.0947	6.2884	5.4865	4.4947	3.1536	2.5724	2.5223	3.0787	1.7682	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.049	C1	C2	H8	118.999
C2	C1	H6	121.874	C2	C1	H7	121.508
C2	C3	C4	112.803	C2	C3	H9	109.580
C2	C3	H10	109.533	C3	C2	H8	115.944
C3	C4	C5	112.702	C3	C4	H11	109.214
C3	C4	H12	108.884	C4	C3	H9	109.558
C4	C3	H10	108.579	C4	C5	H13	111.373
C4	C5	H14	111.031	C4	C5	H15	111.061
C5	C4	H11	109.627	C5	C4	H12	109.920
H6	C1	H7	116.617	H9	C3	H10	106.592
H11	C4	H12	106.286	H13	C5	H14	107.771
H13	C5	H15	107.805	H14	C5	H15	107.632

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

using model chemistry: B2PLYP/6-31G*

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	-0.368
2	C	-0.075
3	C	-0.316
4	C	-0.274
5	C	-0.461
6	H	0.153
7	H	0.149
8	H	0.146
9	H	0.149
10	H	0.150
11	H	0.142
12	H	0.152
13	H	0.153
14	H	0.150
15	H	0.149

	x	y	z
x	10.046	-0.333	-0.933
y	-0.333	7.108	0.630
z	-0.933	0.630	6.158

<r²>	178.600
(<r²>)^1/2	13.364

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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