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	hartrees
Energy at 0K	-194.150339
Energy at 298.15K	-194.160288
Nuclear repulsion energy	168.561657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3593	3158	0.03
2	A	3533	3105	2.53
3	A	3532	3104	1.36
4	A	3503	3078	2.30
5	A	3489	3067	1.26
6	A	3480	3059	1.56
7	A	3437	3021	19.19
8	A	3391	2980	4.55
9	A	3372	2964	1.06
10	A	3357	2951	2.33
11	A	1893	1664	2.22
12	A	1711	1504	3.07
13	A	1701	1495	4.06
14	A	1690	1485	0.51
15	A	1671	1469	1.74
16	A	1595	1402	1.15
17	A	1592	1399	0.20
18	A	1540	1353	1.08
19	A	1446	1271	0.11
20	A	1439	1265	1.82
21	A	1411	1240	7.50
22	A	1387	1219	0.16
23	A	1299	1142	1.18
24	A	1223	1075	1.77
25	A	1165	1024	0.47
26	A	1135	997	4.16
27	A	1122	986	3.12
28	A	1038	912	1.70
29	A	1014	891	19.03
30	A	977	859	4.73
31	A	956	840	0.44
32	A	809	711	6.16
33	A	680	598	4.85
34	A	450	396	0.89
35	A	397	349	0.07
36	A	245	216	0.10
37	A	236	207	0.09
38	A	102	89	0.01
39	A	89	78	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	2.487	-0.222	-0.308
C2	1.433	0.349	0.270
C3	0.073	-0.318	0.446
C4	-1.060	0.458	-0.285
C5	-2.442	-0.202	-0.083
H6	3.442	0.300	-0.414
H7	2.447	-1.242	-0.702
H8	1.508	1.376	0.652
H9	0.116	-1.350	0.067
H10	-0.173	-0.369	1.521
H11	-1.088	1.493	0.090
H12	-0.829	0.507	-1.360
H13	-3.221	0.365	-0.608
H14	-2.442	-1.229	-0.471
H15	-2.702	-0.239	0.983

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3306	2.5310	3.6112	4.9337	1.0934	1.0938	2.1049	2.6525	3.2309	3.9851	3.5541	5.7456	5.0329	5.3473
C2	1.3306		1.5251	2.5559	3.9294	2.1225	2.1220	1.0980	2.1592	2.1582	2.7744	2.7922	4.7359	4.2486	4.2372
C3	2.5310	1.5251		1.5554	2.5720	3.5316	2.7946	2.2297	1.1001	1.1034	2.1804	2.1807	3.5250	2.8272	2.8275
C4	3.6112	2.5559	1.5554		1.5450	4.5060	3.9196	2.8833	2.1851	2.1750	1.1009	1.1007	2.1872	2.1888	2.1890
C5	4.9337	3.9294	2.5720	1.5450		5.9141	5.0365	4.3164	2.8070	2.7834	2.1760	2.1762	1.0977	1.0976	1.0977
H6	1.0934	2.1225	3.5316	4.5060	5.9141		1.8570	2.4556	3.7438	4.1538	4.7115	4.3789	6.6657	6.0790	6.3238
H7	1.0938	2.1220	2.7946	3.9196	5.0365	1.8570		3.0924	2.4576	3.5447	4.5394	3.7716	5.8922	4.8945	5.5101
H8	2.1049	1.0980	2.2297	2.8833	4.3164	2.4556	3.0924		3.1160	2.5737	2.6593	3.2036	4.9974	4.8627	4.5218
H9	2.6525	2.1592	1.1001	2.1851	2.8070	3.7438	2.4576	3.1160		1.7772	3.0873	2.5253	3.8116	2.6162	3.1643
H10	3.2309	2.1582	1.1034	2.1750	2.7834	4.1538	3.5447	2.5737	1.7772		2.5201	3.0815	3.7898	3.1395	2.5894
H11	3.9851	2.7744	2.1804	1.1009	2.1760	4.7115	4.5394	2.6593	3.0873	2.5201		1.7725	2.5116	3.0910	2.5302
H12	3.5541	2.7922	2.1807	1.1007	2.1762	4.3789	3.7716	3.2036	2.5253	3.0815	1.7725		2.5113	2.5306	3.0912
H13	5.7456	4.7359	3.5250	2.1872	1.0977	6.6657	5.8922	4.9974	3.8116	3.7898	2.5116	2.5113		1.7791	1.7793
H14	5.0329	4.2486	2.8272	2.1888	1.0976	6.0790	4.8945	4.8627	2.6162	3.1395	3.0910	2.5306	1.7791		1.7782
H15	5.3473	4.2372	2.8275	2.1890	1.0977	6.3238	5.5101	4.5218	3.1643	2.5894	2.5302	3.0912	1.7793	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.679	C1	C2	H8	119.853
C2	C1	H6	121.934	C2	C1	H7	121.848
C2	C3	C4	112.130	C2	C3	H9	109.605
C2	C3	H10	109.333	C3	C2	H8	115.466
C3	C4	C5	112.111	C3	C4	H11	109.145
C3	C4	H12	109.176	C4	C3	H9	109.553
C4	C3	H10	108.587	C4	C5	H13	110.575
C4	C5	H14	110.701	C4	C5	H15	110.715
C5	C4	H11	109.511	C5	C4	H12	109.534
H6	C1	H7	116.217	H9	C3	H10	107.517
H11	C4	H12	107.240	H13	C5	H14	108.274
H13	C5	H15	108.287	H14	C5	H15	108.197

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

using model chemistry: mPW1PW91/STO-3G

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	-0.176
2	C	-0.077
3	C	-0.145
4	C	-0.134
5	C	-0.231
6	H	0.078
7	H	0.076
8	H	0.075
9	H	0.077
10	H	0.079
11	H	0.073
12	H	0.076
13	H	0.077
14	H	0.076
15	H	0.076

	x	y	z	Total
	-0.314	0.036	0.054	0.321
CHELPG
AIM
ESP

	x	y	z
x	5.611	-0.270	-0.719
y	-0.270	3.777	0.503
z	-0.719	0.503	3.118

<r²>	179.253
(<r²>)^1/2	13.389

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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