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	hartrees
Energy at 0K	-157.048537
Energy at 298.15K
HF Energy	-156.854360
Nuclear repulsion energy	117.004613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3272	18.50
2	A	3184	3184	4.04
3	A	3170	3170	32.55
4	A	3155	3155	33.83
5	A	3148	3148	35.85
6	A	3107	3107	9.96
7	A	3072	3072	33.52
8	A	3058	3058	28.83
9	A	1717	1717	11.58
10	A	1532	1532	6.29
11	A	1525	1525	7.30
12	A	1510	1510	3.72
13	A	1478	1478	1.42
14	A	1436	1436	2.62
15	A	1364	1364	3.37
16	A	1332	1332	1.03
17	A	1305	1305	0.22
18	A	1216	1216	0.26
19	A	1109	1109	4.70
20	A	1045	1045	3.59
21	A	1029	1029	16.01
22	A	999	999	2.21
23	A	938	938	49.98
24	A	872	872	1.51
25	A	805	805	2.79
26	A	655	655	11.90
27	A	435	435	0.60
28	A	319	319	0.65
29	A	237	237	0.05
30	A	110	110	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.725	-0.244	-0.296
C2	0.540	0.520	0.310
C3	-0.718	-0.301	0.338
C4	-1.861	0.021	-0.278
H5	-0.668	-1.231	0.902
H6	1.519	-0.520	-1.332
H7	2.633	0.363	-0.278
H8	1.926	-1.163	0.262
H9	0.797	0.818	1.333
H10	0.362	1.440	-0.253
H11	-1.956	0.936	-0.853
H12	-2.734	-0.617	-0.227

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5342	2.5245	3.5955	2.8519	1.0919	1.0922	1.0929	2.1548	2.1673	3.9055	4.4755
C2	1.5342		1.5023	2.5217	2.2076	2.1761	2.1791	2.1797	1.0961	1.0940	2.7849	3.5076
C3	2.5245	1.5023		1.3376	1.0887	2.8004	3.4709	2.7815	2.1299	2.1324	2.1168	2.1177
C4	3.5955	2.5217	1.3376		2.0935	3.5814	4.5064	4.0035	3.2084	2.6372	1.0850	1.0832
H5	2.8519	2.2076	1.0887	2.0935		3.2059	3.8504	2.6721	2.5555	3.0870	3.0715	2.4331
H6	1.0919	2.1761	2.8004	3.5814	3.2059		1.7695	1.7655	3.0684	2.5192	3.7983	4.3958
H7	1.0922	2.1791	3.4709	4.5064	3.8504	1.7695		1.7660	2.4845	2.5135	4.6598	5.4561
H8	1.0929	2.1797	2.7815	4.0035	2.6721	1.7655	1.7660		2.5192	3.0798	4.5511	4.7170
H9	2.1548	1.0961	2.1299	3.2084	2.5555	3.0684	2.4845	2.5192		1.7582	3.5166	4.1185
H10	2.1673	1.0940	2.1324	2.6372	3.0870	2.5192	2.5135	3.0798	1.7582		2.4464	3.7176
H11	3.9055	2.7849	2.1168	1.0850	3.0715	3.7983	4.6598	4.5511	3.5166	2.4464		1.8473
H12	4.4755	3.5076	2.1177	1.0832	2.4331	4.3958	5.4561	4.7170	4.1185	3.7176	1.8473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.481	C1	C2	H9	108.872
C1	C2	H10	109.974	C2	C1	H6	110.789
C2	C1	H7	111.016	C2	C1	H8	111.021
C2	C3	C4	125.136	C2	C3	H5	115.951
C3	C2	H9	109.113	C3	C2	H10	109.432
C3	C4	H11	121.452	C3	C4	H12	121.689
C4	C3	H5	118.909	H6	C1	H7	108.221
H6	C1	H8	107.822	H7	C1	H8	107.841
H9	C2	H10	106.802	H11	C4	H12	116.859

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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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All results from a given calculation for CH2CHCH2CH3 (1-Butene)

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)