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	hartrees
Energy at 0K	-155.651585
Energy at 298.15K	-155.659565
HF Energy	-155.240791
Nuclear repulsion energy	116.092217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3063	21.10
2	A	3129	2993	4.02
3	A	3116	2981	35.68
4	A	3110	2975	24.20
5	A	3102	2967	25.75
6	A	3066	2933	6.60
7	A	3037	2905	19.93
8	A	3030	2898	21.17
9	A	1704	1630	2.40
10	A	1584	1516	4.50
11	A	1581	1512	5.77
12	A	1563	1495	3.39
13	A	1520	1454	1.50
14	A	1475	1411	3.07
15	A	1392	1331	0.70
16	A	1367	1308	0.65
17	A	1341	1283	0.05
18	A	1233	1179	0.06
19	A	1132	1082	3.73
20	A	1046	1001	4.38
21	A	1028	983	12.53
22	A	995	952	1.34
23	A	957	915	41.28
24	A	851	814	1.00
25	A	818	782	3.28
26	A	654	626	10.08
27	A	440	421	0.52
28	A	329	315	0.71
29	A	236	225	0.02
30	A	96	92	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.723	-0.288	-0.292
C2	0.550	0.564	0.283
C3	-0.730	-0.258	0.391
C4	-1.855	-0.011	-0.298
H5	-0.683	-1.115	1.070
H6	1.466	-0.646	-1.298
H7	2.645	0.307	-0.353
H8	1.912	-1.160	0.349
H9	0.831	0.945	1.278
H10	0.370	1.433	-0.367
H11	-1.932	0.833	-0.985
H12	-2.742	-0.636	-0.203

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5595	2.5470	3.5885	2.8860	1.0983	1.0989	1.0993	2.1867	2.1906	3.8850	4.4795
C2	1.5595		1.5256	2.5402	2.2266	2.1917	2.2042	2.1982	1.1015	1.1008	2.8003	3.5377
C3	2.5470	1.5256		1.3417	1.0937	2.7979	3.5023	2.7925	2.1611	2.1557	2.1278	2.1314
C4	3.5885	2.5402	1.3417		2.1119	3.5257	4.5112	3.9911	3.2572	2.6534	1.0910	1.0894
H5	2.8860	2.2266	1.0937	2.1119		3.2319	3.8888	2.6940	2.5646	3.1091	3.0940	2.4671
H6	1.0983	2.1917	2.7979	3.5257	3.2319		1.7866	1.7823	3.0938	2.5282	3.7188	4.3482
H7	1.0989	2.2042	3.5023	4.5112	3.8888	1.7866		1.7843	2.5217	2.5384	4.6499	5.4710
H8	1.0993	2.1982	2.7925	3.9911	2.6940	1.7823	1.7843		2.5426	3.1014	4.5308	4.7160
H9	2.1867	1.1015	2.1611	3.2572	2.5646	3.0938	2.5217	2.5426		1.7771	3.5729	4.1781
H10	2.1906	1.1008	2.1557	2.6534	3.1091	2.5282	2.5384	3.1014	1.7771		2.4577	3.7408
H11	3.8850	2.8003	2.1278	1.0910	3.0940	3.7188	4.6499	4.5308	3.5729	2.4577		1.8508
H12	4.4795	3.5377	2.1314	1.0894	2.4671	4.3482	5.4710	4.7160	4.1781	3.7408	1.8508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.289	C1	C2	H9	109.317
C1	C2	H10	109.655	C2	C1	H6	109.889
C2	C1	H7	110.828	C2	C1	H8	110.334
C2	C3	C4	124.611	C2	C3	H5	115.453
C3	C2	H9	109.645	C3	C2	H10	109.259
C3	C4	H11	121.671	C3	C4	H12	122.155
C4	C3	H5	119.919	H6	C1	H7	108.805
H6	C1	H8	108.394	H7	C1	H8	108.532
H9	C2	H10	107.600	H11	C4	H12	116.173

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

using model chemistry: CCD/3-21G*

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/3-21G*

States and conformations

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