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	hartrees
Energy at 0K	-156.459182
Energy at 298.15K	-156.467136
HF Energy	-156.042821
Nuclear repulsion energy	115.601978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3079	30.21
2	A	3115	3002	5.44
3	A	3096	2983	38.14
4	A	3083	2971	43.01
5	A	3076	2964	37.59
6	A	3024	2914	14.72
7	A	3005	2895	28.20
8	A	2987	2878	32.96
9	A	1698	1636	4.05
10	A	1555	1498	5.03
11	A	1550	1494	5.37
12	A	1540	1484	2.04
13	A	1498	1444	1.29
14	A	1465	1412	2.08
15	A	1392	1341	2.18
16	A	1352	1302	0.62
17	A	1322	1274	0.03
18	A	1232	1187	0.06
19	A	1125	1084	3.57
20	A	1042	1004	1.29
21	A	1018	981	2.71
22	A	1013	976	14.86
23	A	934	900	40.66
24	A	863	831	0.88
25	A	814	785	2.33
26	A	647	624	8.34
27	A	435	419	0.53
28	A	322	310	0.47
29	A	231	222	0.02
30	A	98	94	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.748	-0.247	-0.301
C2	0.548	0.524	0.317
C3	-0.729	-0.307	0.345
C4	-1.883	0.022	-0.283
H5	-0.673	-1.243	0.917
H6	1.527	-0.533	-1.343
H7	2.660	0.373	-0.297
H8	1.957	-1.169	0.269
H9	0.808	0.838	1.346
H10	0.364	1.450	-0.260
H11	-1.979	0.944	-0.865
H12	-2.771	-0.614	-0.238

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5545	2.5603	3.6404	2.8874	1.1030	1.1030	1.1039	2.1848	2.1898	3.9532	4.5338
C2	1.5545		1.5238	2.5531	2.2308	2.1978	2.2049	2.2037	1.1070	1.1059	2.8209	3.5518
C3	2.5603	1.5238		1.3540	1.0986	2.8263	3.5157	2.8219	2.1618	2.1560	2.1431	2.1454
C4	3.6404	2.5531	1.3540		2.1220	3.6131	4.5562	4.0577	3.2490	2.6625	1.0952	1.0931
H5	2.8874	2.2308	1.0986	2.1220		3.2326	3.8984	2.7098	2.5902	3.1171	3.1092	2.4757
H6	1.1030	2.1978	2.8263	3.6131	3.2326		1.7887	1.7852	3.1028	2.5409	3.8344	4.4378
H7	1.1030	2.2049	3.5157	4.5562	3.8984	1.7887		1.7869	2.5196	2.5360	4.7086	5.5200
H8	1.1039	2.2037	2.8219	4.0577	2.7098	1.7852	1.7869		2.5515	3.1106	4.6093	4.7870
H9	2.1848	1.1070	2.1618	3.2490	2.5902	3.1028	2.5196	2.5515		1.7750	3.5587	4.1737
H10	2.1898	1.1059	2.1560	2.6625	3.1171	2.5409	2.5360	3.1106	1.7750		2.4724	3.7535
H11	3.9532	2.8209	2.1431	1.0952	3.1092	3.8344	4.7086	4.6093	3.5587	2.4724		1.8571
H12	4.5338	3.5518	2.1454	1.0931	2.4757	4.4378	5.5200	4.7870	4.1737	3.7535	1.8571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.551	C1	C2	H9	109.194
C1	C2	H10	109.645	C2	C1	H6	110.438
C2	C1	H7	110.994	C2	C1	H8	110.844
C2	C3	C4	124.939	C2	C3	H5	115.611
C3	C2	H9	109.498	C3	C2	H10	109.113
C3	C4	H11	121.744	C3	C4	H12	122.132
C4	C3	H5	119.446	H6	C1	H7	108.352
H6	C1	H8	107.976	H7	C1	H8	108.131
H9	C2	H10	106.667	H11	C4	H12	116.124

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

using model chemistry: QCISD/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: QCISD/6-31G

States and conformations

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