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	hartrees
Energy at 0K	-156.814147
Energy at 298.15K	-156.822150
HF Energy	-156.126643
Nuclear repulsion energy	117.179723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3287	3113	12.30
2	A	3203	3033	3.56
3	A	3190	3021	21.51
4	A	3182	3014	24.03
5	A	3175	3008	22.42
6	A	3136	2970	7.33
7	A	3094	2931	20.67
8	A	3087	2924	20.72
9	A	1746	1654	4.71
10	A	1543	1461	4.03
11	A	1534	1453	4.84
12	A	1521	1440	2.44
13	A	1483	1405	2.06
14	A	1444	1368	1.52
15	A	1375	1303	2.21
16	A	1342	1271	1.64
17	A	1316	1246	0.06
18	A	1223	1158	0.25
19	A	1117	1058	3.62
20	A	1061	1005	3.95
21	A	1047	992	6.71
22	A	1000	948	2.01
23	A	967	916	32.89
24	A	878	832	1.47
25	A	804	762	2.36
26	A	662	627	7.55
27	A	435	412	0.70
28	A	319	302	0.38
29	A	238	225	0.03
30	A	108	103	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.716	-0.254	-0.293
C2	0.541	0.531	0.302
C3	-0.718	-0.291	0.349
C4	-1.851	0.013	-0.281
H5	-0.667	-1.204	0.938
H6	1.499	-0.555	-1.320
H7	2.629	0.346	-0.298
H8	1.914	-1.160	0.285
H9	0.803	0.852	1.316
H10	0.363	1.439	-0.281
H11	-1.942	0.913	-0.880
H12	-2.726	-0.622	-0.220

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5341	2.5184	3.5772	2.8456	1.0920	1.0919	1.0928	2.1562	2.1675	3.8845	4.4581
C2	1.5341		1.5042	2.5155	2.2074	2.1752	2.1806	2.1784	1.0956	1.0935	2.7763	3.5031
C3	2.5184	1.5042		1.3311	1.0880	2.7883	3.4681	2.7727	2.1345	2.1346	2.1110	2.1127
C4	3.5772	2.5155	1.3311		2.0904	3.5532	4.4919	3.9835	3.2091	2.6327	1.0846	1.0829
H5	2.8456	2.2074	1.0880	2.0904		3.1955	3.8458	2.6619	2.5558	3.0871	3.0680	2.4331
H6	1.0920	2.1752	2.7883	3.5532	3.1955		1.7697	1.7650	3.0687	2.5193	3.7669	4.3665
H7	1.0919	2.1806	3.4681	4.4919	3.8458	1.7697		1.7661	2.4894	2.5159	4.6424	5.4419
H8	1.0928	2.1784	2.7727	3.9835	2.6619	1.7650	1.7661		2.5192	3.0789	4.5299	4.6979
H9	2.1562	1.0956	2.1345	3.2091	2.5558	3.0687	2.4894	2.5192		1.7577	3.5162	4.1213
H10	2.1675	1.0935	2.1346	2.6327	3.0871	2.5193	2.5159	3.0789	1.7577		2.4387	3.7132
H11	3.8845	2.7763	2.1110	1.0846	3.0680	3.7669	4.6424	4.5299	3.5162	2.4387		1.8452
H12	4.4581	3.5031	2.1127	1.0829	2.4331	4.3665	5.4419	4.6979	4.1213	3.7132	1.8452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.964	C1	C2	H9	109.019
C1	C2	H10	110.022	C2	C1	H6	110.716
C2	C1	H7	111.160	C2	C1	H8	110.921
C2	C3	C4	124.935	C2	C3	H5	115.833
C3	C2	H9	109.375	C3	C2	H10	109.498
C3	C4	H11	121.493	C3	C4	H12	121.794
C4	C3	H5	119.225	H6	C1	H7	108.260
H6	C1	H8	107.773	H7	C1	H8	107.879
H9	C2	H10	106.825	H11	C4	H12	116.712

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

using model chemistry: CCD/6-31G(2df,p)

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: CCD/6-31G(2df,p)

States and conformations

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