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	hartrees
Energy at 0K	-34.165939
Energy at 298.15K	-34.175963
Nuclear repulsion energy	95.384652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3107	30.31
2	A	3169	3034	11.87
3	A	3154	3019	76.51
4	A	3151	3016	39.48
5	A	3150	3016	48.29
6	A	3127	2993	17.76
7	A	3106	2973	3.15
8	A	3074	2943	36.24
9	A	3067	2936	41.76
10	A	3054	2923	25.42
11	A	1731	1657	13.01
12	A	1501	1436	10.16
13	A	1492	1428	9.03
14	A	1485	1422	0.98
15	A	1474	1411	4.88
16	A	1433	1372	1.90
17	A	1406	1346	3.70
18	A	1372	1313	1.01
19	A	1311	1255	0.36
20	A	1302	1247	0.10
21	A	1269	1215	2.18
22	A	1249	1195	0.24
23	A	1180	1129	0.81
24	A	1109	1062	2.04
25	A	1069	1024	0.71
26	A	1032	988	18.40
27	A	1016	973	9.88
28	A	947	906	4.30
29	A	936	895	61.88
30	A	884	846	9.21
31	A	847	811	1.97
32	A	728	697	4.93
33	A	640	612	14.70
34	A	419	401	1.29
35	A	372	356	0.33
36	A	243	233	0.03
37	A	221	212	0.15
38	A	99	94	0.04
39	A	88	84	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	2.496	-0.233	-0.306
C2	1.419	0.359	0.280
C3	0.068	-0.302	0.446
C4	-1.057	0.443	-0.309
C5	-2.436	-0.199	-0.072
H6	3.451	0.295	-0.411
H7	2.447	-1.257	-0.691
H8	1.512	1.389	0.648
H9	0.119	-1.349	0.106
H10	-0.196	-0.327	1.520
H11	-1.074	1.499	0.011
H12	-0.824	0.448	-1.388
H13	-3.230	0.335	-0.618
H14	-2.445	-1.250	-0.406
H15	-2.698	-0.189	1.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3614	2.5428	3.6160	4.9372	1.0960	1.0956	2.1229	2.6583	3.2545	3.9806	3.5573	5.7620	5.0454	5.3551
C2	1.3614		1.5130	2.5459	3.9106	2.1473	2.1477	1.0975	2.1534	2.1487	2.7546	2.7965	4.7345	4.2413	4.2144
C3	2.5428	1.5130		1.5460	2.5587	3.5405	2.8049	2.2326	1.1022	1.1065	2.1767	2.1729	3.5231	2.8178	2.8225
C4	3.6160	2.5459	1.5460		1.5399	4.5109	3.9133	2.8996	2.1832	2.1636	1.1038	1.1032	2.1977	2.1919	2.1922
C5	4.9372	3.9106	2.5587	1.5399		5.9169	5.0345	4.3156	2.8071	2.7509	2.1784	2.1789	1.1019	1.1028	1.1033
H6	1.0960	2.1473	3.5405	4.5109	5.9169		1.8693	2.4650	3.7513	4.1735	4.7016	4.3877	6.6838	6.0949	6.3266
H7	1.0956	2.1477	2.8049	3.9133	5.0345	1.8693		3.1094	2.4628	3.5698	4.5269	3.7544	5.8965	4.9006	5.5199
H8	2.1229	1.0975	2.2326	2.8996	4.3156	2.4650	3.1094		3.1193	2.5736	2.6657	3.2382	5.0196	4.8716	4.5091
H9	2.6583	2.1534	1.1022	2.1832	2.8071	3.7513	2.4628	3.1193		1.7731	3.0896	2.5200	3.8175	2.6164	3.1744
H10	3.2545	2.1487	1.1065	2.1636	2.7509	4.1735	3.5698	2.5736	1.7731		2.5267	3.0745	3.7701	3.1017	2.5586
H11	3.9806	2.7546	2.1767	1.1038	2.1784	4.7016	4.5269	2.6657	3.0896	2.5267		1.7678	2.5293	3.1004	2.5420
H12	3.5573	2.7965	2.1729	1.1032	2.1789	4.3877	3.7544	3.2382	2.5200	3.0745	1.7678		2.5282	2.5445	3.1008
H13	5.7620	4.7345	3.5231	2.1977	1.1019	6.6838	5.8965	5.0196	3.8175	3.7701	2.5293	2.5282		1.7815	1.7820
H14	5.0454	4.2413	2.8178	2.1919	1.1028	6.0949	4.9006	4.8716	2.6164	3.1017	3.1004	2.5445	1.7815		1.7796
H15	5.3551	4.2144	2.8225	2.1922	1.1033	6.3266	5.5199	4.5091	3.1744	2.5586	2.5420	3.1008	1.7820	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.326	C1	C2	H8	118.994
C2	C1	H6	121.427	C2	C1	H7	121.505
C2	C3	C4	112.659	C2	C3	H9	109.862
C2	C3	H10	109.244	C3	C2	H8	116.672
C3	C4	C5	112.026	C3	C4	H11	109.322
C3	C4	H12	109.064	C4	C3	H9	109.923
C4	C3	H10	108.170	C4	C5	H13	111.509
C4	C5	H14	110.998	C4	C5	H15	110.994
C5	C4	H11	109.874	C5	C4	H12	109.947
H6	C1	H7	117.068	H9	C3	H10	106.795
H11	C4	H12	106.447	H13	C5	H14	107.807
H13	C5	H15	107.819	H14	C5	H15	107.542

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

using model chemistry: B1B95/CEP-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	-0.615
2	C	-0.002
3	C	-0.371
4	C	-0.251
5	C	-0.402
6	H	0.185
7	H	0.236
8	H	0.268
9	H	0.167
10	H	0.105
11	H	0.129
12	H	0.127
13	H	0.173
14	H	0.129
15	H	0.122

	x	y	z	Total
	-0.425	0.098	0.074	0.442
CHELPG
AIM
ESP

	x	y	z
x	10.587	-0.458	-0.897
y	-0.458	6.870	0.457
z	-0.897	0.457	6.304

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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