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	hartrees
Energy at 0K	-156.738927
Energy at 298.15K	-156.746909
HF Energy	-156.146216
Nuclear repulsion energy	117.101925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	3112	15.25
2	A	3180	3021	4.35
3	A	3169	3011	43.04
4	A	3167	3009	21.03
5	A	3161	3004	20.09
6	A	3122	2966	8.05
7	A	3072	2919	28.19
8	A	3069	2916	24.42
9	A	1699	1614	5.47
10	A	1524	1448	4.78
11	A	1519	1444	6.96
12	A	1500	1425	3.31
13	A	1463	1390	2.25
14	A	1424	1353	2.61
15	A	1357	1290	1.49
16	A	1316	1251	1.13
17	A	1304	1239	0.20
18	A	1210	1150	0.24
19	A	1108	1052	3.39
20	A	1055	1003	1.63
21	A	1023	972	18.11
22	A	990	941	2.16
23	A	910	865	37.42
24	A	877	833	1.43
25	A	802	763	2.35
26	A	653	620	10.03
27	A	433	412	0.56
28	A	319	303	0.57
29	A	241	229	0.04
30	A	107	102	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.708	-0.258	-0.302
C2	0.543	0.531	0.310
C3	-0.716	-0.286	0.366
C4	-1.844	0.013	-0.292
H5	-0.680	-1.191	0.973
H6	1.468	-0.558	-1.326
H7	2.623	0.341	-0.322
H8	1.908	-1.165	0.277
H9	0.816	0.848	1.324
H10	0.359	1.440	-0.274
H11	-1.914	0.906	-0.908
H12	-2.722	-0.622	-0.231

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5339	2.5146	3.5627	2.8630	1.0937	1.0940	1.0945	2.1594	2.1681	3.8523	4.4457
C2	1.5339		1.5017	2.5159	2.2135	2.1717	2.1821	2.1771	1.0973	1.0958	2.7676	3.5045
C3	2.5146	1.5017		1.3398	1.0907	2.7765	3.4665	2.7690	2.1333	2.1316	2.1159	2.1196
C4	3.5627	2.5159	1.3398		2.0993	3.5170	4.4797	3.9740	3.2227	2.6253	1.0868	1.0850
H5	2.8630	2.2135	1.0907	2.0993		3.2095	3.8643	2.6798	2.5532	3.0913	3.0754	2.4381
H6	1.0937	2.1717	2.7765	3.5170	3.2095		1.7747	1.7697	3.0700	2.5149	3.7092	4.3320
H7	1.0940	2.1821	3.4665	4.4797	3.8643	1.7747		1.7715	2.4964	2.5166	4.6096	5.4322
H8	1.0945	2.1771	2.7690	3.9740	2.6798	1.7697	1.7715		2.5184	3.0799	4.5056	4.6896
H9	2.1594	1.0973	2.1333	3.2227	2.5532	3.0700	2.4964	2.5184		1.7642	3.5264	4.1345
H10	2.1681	1.0958	2.1316	2.6253	3.0913	2.5149	2.5166	3.0799	1.7642		2.4197	3.7078
H11	3.8523	2.7676	2.1159	1.0868	3.0754	3.7092	4.6096	4.5056	3.5264	2.4197		1.8562
H12	4.4457	3.5045	2.1196	1.0850	2.4381	4.3320	5.4322	4.6896	4.1345	3.7078	1.8562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.853	C1	C2	H9	109.174
C1	C2	H10	109.948	C2	C1	H6	110.358
C2	C1	H7	111.168	C2	C1	H8	110.736
C2	C3	C4	124.503	C2	C3	H5	116.366
C3	C2	H9	109.341	C3	C2	H10	109.297
C3	C4	H11	121.020	C3	C4	H12	121.531
C4	C3	H5	119.117	H6	C1	H7	108.433
H6	C1	H8	107.950	H7	C1	H8	108.090
H9	C2	H10	107.109	H11	C4	H12	117.449

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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