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	hartrees
Energy at 0K	-156.588807
Energy at 298.15K	-156.596896
HF Energy	-156.105822
Nuclear repulsion energy	117.435145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3342	3087	19.74
2	A	3263	3014	3.97
3	A	3244	2997	31.61
4	A	3232	2985	34.54
5	A	3224	2978	33.27
6	A	3184	2941	10.12
7	A	3149	2909	25.42
8	A	3138	2898	30.48
9	A	1819	1680	5.81
10	A	1596	1475	5.23
11	A	1588	1467	5.64
12	A	1577	1457	2.51
13	A	1536	1419	2.12
14	A	1504	1389	2.25
15	A	1430	1321	2.49
16	A	1387	1281	1.24
17	A	1360	1256	0.06
18	A	1266	1170	0.23
19	A	1159	1070	4.22
20	A	1093	1009	3.47
21	A	1075	993	10.11
22	A	1038	959	2.48
23	A	994	918	43.32
24	A	905	836	1.20
25	A	833	769	2.44
26	A	682	630	8.90
27	A	450	416	0.72
28	A	332	307	0.47
29	A	245	227	0.03
30	A	110	102	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.716	-0.248	-0.294
C2	0.539	0.522	0.307
C3	-0.718	-0.296	0.341
C4	-1.848	0.018	-0.279
H5	-0.669	-1.217	0.916
H6	1.503	-0.537	-1.322
H7	2.623	0.357	-0.291
H8	1.919	-1.157	0.274
H9	0.796	0.832	1.323
H10	0.363	1.436	-0.264
H11	-1.943	0.924	-0.864
H12	-2.723	-0.615	-0.225

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5290	2.5163	3.5742	2.8440	1.0899	1.0902	1.0908	2.1514	2.1603	3.8846	4.4549
C2	1.5290		1.5009	2.5095	2.2033	2.1688	2.1739	2.1736	1.0936	1.0916	2.7742	3.4957
C3	2.5163	1.5009		1.3262	1.0863	2.7854	3.4628	2.7750	2.1287	2.1293	2.1072	2.1073
C4	3.5742	2.5095	1.3262		2.0834	3.5532	4.4842	3.9844	3.1971	2.6265	1.0827	1.0812
H5	2.8440	2.2033	1.0863	2.0834		3.1915	3.8429	2.6666	2.5515	3.0808	3.0614	2.4252
H6	1.0899	2.1688	2.7854	3.5532	3.1915		1.7663	1.7623	3.0620	2.5121	3.7708	4.3667
H7	1.0902	2.1739	3.4628	4.4842	3.8429	1.7663		1.7628	2.4839	2.5048	4.6372	5.4343
H8	1.0908	2.1736	2.7750	3.9844	2.6666	1.7623	1.7628		2.5142	3.0715	4.5322	4.6998
H9	2.1514	1.0936	2.1287	3.1971	2.5515	3.0620	2.4839	2.5142		1.7530	3.5069	4.1080
H10	2.1603	1.0916	2.1293	2.6265	3.0808	2.5121	2.5048	3.0715	1.7530		2.4373	3.7054
H11	3.8846	2.7742	2.1072	1.0827	3.0614	3.7708	4.6372	4.5322	3.5069	2.4373		1.8397
H12	4.4549	3.4957	2.1073	1.0812	2.4252	4.3667	5.4343	4.6998	4.1080	3.7054	1.8397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.294	C1	C2	H9	109.105
C1	C2	H10	109.923	C2	C1	H6	110.698
C2	C1	H7	111.083	C2	C1	H8	111.019
C2	C3	C4	125.043	C2	C3	H5	115.846
C3	C2	H9	109.255	C3	C2	H10	109.424
C3	C4	H11	121.707	C3	C4	H12	121.837
C4	C3	H5	119.107	H6	C1	H7	108.229
H6	C1	H8	107.830	H7	C1	H8	107.851
H9	C2	H10	106.680	H11	C4	H12	116.456

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

using model chemistry: CID/6-31G*

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

using model chemistry: CID/6-31G*

States and conformations

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