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	hartrees
Energy at 0K	-196.608170
Energy at 298.15K	-196.618373
HF Energy	-196.608170
Nuclear repulsion energy	169.833176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3101	18.21
2	A	3131	3023	5.14
3	A	3118	3010	28.26
4	A	3092	2985	39.90
5	A	3087	2981	61.71
6	A	3059	2953	15.60
7	A	3040	2935	10.62
8	A	3025	2920	40.18
9	A	3021	2916	21.38
10	A	2999	2896	17.67
11	A	1708	1649	15.18
12	A	1513	1460	8.13
13	A	1503	1451	7.37
14	A	1498	1446	0.78
15	A	1486	1435	3.50
16	A	1459	1409	1.44
17	A	1417	1368	2.45
18	A	1385	1337	0.98
19	A	1337	1291	0.64
20	A	1327	1281	0.29
21	A	1305	1260	2.14
22	A	1272	1228	0.13
23	A	1200	1158	0.40
24	A	1116	1077	0.58
25	A	1052	1016	6.87
26	A	1035	999	5.95
27	A	1027	992	6.77
28	A	953	920	0.46
29	A	949	916	46.12
30	A	891	860	7.42
31	A	881	850	0.18
32	A	753	727	2.27
33	A	645	623	10.88
34	A	439	424	1.33
35	A	385	372	0.22
36	A	249	240	0.03
37	A	232	224	0.09
38	A	105	101	0.05
39	A	97	93	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.479	-0.216	-0.302
C2	1.417	0.340	0.269
C3	0.075	-0.312	0.430
C4	-1.056	0.448	-0.282
C5	-2.427	-0.197	-0.077
H6	3.421	0.312	-0.393
H7	2.448	-1.226	-0.698
H8	1.497	1.357	0.651
H9	0.119	-1.340	0.057
H10	-0.167	-0.375	1.498
H11	-1.079	1.481	0.081
H12	-0.828	0.504	-1.350
H13	-3.209	0.362	-0.595
H14	-2.442	-1.221	-0.460
H15	-2.691	-0.236	0.983

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3282	2.5151	3.5972	4.9113	1.0834	1.0852	2.0846	2.6388	3.2047	3.9612	3.5438	5.7256	5.0253	5.3280
C2	1.3282		1.5007	2.5356	3.8965	2.1101	2.1101	1.0886	2.1338	2.1292	2.7509	2.7729	4.7064	4.2261	4.2095
C3	2.5151	1.5007		1.5372	2.5552	3.5013	2.7824	2.2035	1.0945	1.0973	2.1606	2.1566	3.5059	2.8200	2.8221
C4	3.5972	2.5356	1.5372		1.5290	4.4798	3.9060	2.8658	2.1662	2.1531	1.0950	1.0941	2.1781	2.1772	2.1777
C5	4.9113	3.8965	2.5552	1.5290		5.8780	5.0212	4.2828	2.7937	2.7603	2.1582	2.1607	1.0921	1.0932	1.0933
H6	1.0834	2.1101	3.5013	4.4798	5.8780		1.8454	2.4243	3.7194	4.1136	4.6730	4.3594	6.6333	6.0601	6.2887
H7	1.0852	2.1101	2.7824	3.9060	5.0212	1.8454		3.0650	2.4516	3.5200	4.5145	3.7624	5.8774	4.8962	5.4976
H8	2.0846	1.0886	2.2035	2.8658	4.2828	2.4243	3.0650		3.0860	2.5474	2.6415	3.1840	4.9694	4.8368	4.4935
H9	2.6388	2.1338	1.0945	2.1662	2.7937	3.7194	2.4516	3.0860		1.7576	3.0650	2.5058	3.7946	2.6151	3.1581
H10	3.2047	2.1292	1.0973	2.1531	2.7603	4.1136	3.5200	2.5474	1.7576		2.5071	3.0537	3.7655	3.1180	2.5799
H11	3.9612	2.7509	2.1606	1.0950	2.1582	4.6730	4.5145	2.6415	3.0650	2.5071		1.7512	2.4998	3.0744	2.5220
H12	3.5438	2.7729	2.1566	1.0941	2.1607	4.3594	3.7624	3.1840	2.5058	3.0537	1.7512		2.5024	2.5250	3.0763
H13	5.7256	4.7064	3.5059	2.1781	1.0921	6.6333	5.8774	4.9694	3.7946	3.7655	2.4998	2.5024		1.7643	1.7649
H14	5.0253	4.2261	2.8200	2.1772	1.0932	6.0601	4.8962	4.8368	2.6151	3.1180	3.0744	2.5250	1.7643		1.7644
H15	5.3280	4.2095	2.8221	2.1777	1.0933	6.2887	5.4976	4.4935	3.1581	2.5799	2.5220	3.0763	1.7649	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.400	C1	C2	H8	118.873
C2	C1	H6	121.759	C2	C1	H7	121.604
C2	C3	C4	113.156	C2	C3	H9	109.618
C2	C3	H10	109.089	C3	C2	H8	115.724
C3	C4	C5	112.889	C3	C4	H11	109.188
C3	C4	H12	108.930	C4	C3	H9	109.658
C4	C3	H10	108.476	C4	C5	H13	111.301
C4	C5	H14	111.166	C4	C5	H15	111.202
C5	C4	H11	109.553	C5	C4	H12	109.806
H6	C1	H7	116.636	H9	C3	H10	106.627
H11	C4	H12	106.255	H13	C5	H14	107.676
H13	C5	H15	107.718	H14	C5	H15	107.599

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

using model chemistry: B3LYP/TZVP

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	-0.268
2	C	-0.075
3	C	-0.232
4	C	-0.195
5	C	-0.347
6	H	0.108
7	H	0.111
8	H	0.118
9	H	0.108
10	H	0.115
11	H	0.107
12	H	0.111
13	H	0.123
14	H	0.109
15	H	0.108

	x	y	z	Total
	-0.407	0.086	0.065	0.421
CHELPG
AIM
ESP

	x	y	z
x	11.658	-0.433	-0.828
y	-0.433	8.191	0.422
z	-0.828	0.422	7.643

<r²>	179.400
(<r²>)^1/2	13.394

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

using model chemistry: B3LYP/TZVP

States and conformations

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