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	hartrees
Energy at 0K	-156.672294
Energy at 298.15K	-156.680272
HF Energy	-156.104681
Nuclear repulsion energy	116.785745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3251	3096	21.42
2	A	3172	3021	4.80
3	A	3153	3003	33.83
4	A	3144	2994	34.68
5	A	3137	2987	31.72
6	A	3092	2945	11.63
7	A	3063	2917	25.94
8	A	3049	2904	29.40
9	A	1744	1661	4.94
10	A	1556	1482	4.83
11	A	1548	1474	5.32
12	A	1538	1464	2.09
13	A	1494	1423	1.76
14	A	1463	1393	2.01
15	A	1389	1322	2.53
16	A	1346	1282	1.13
17	A	1324	1260	0.06
18	A	1233	1174	0.20
19	A	1125	1072	3.48
20	A	1066	1015	1.19
21	A	1027	978	14.12
22	A	1011	963	2.30
23	A	930	886	36.94
24	A	883	841	1.08
25	A	811	773	2.28
26	A	655	623	7.96
27	A	438	417	0.63
28	A	324	308	0.45
29	A	240	229	0.03
30	A	105	100	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.723	-0.245	-0.298
C2	0.543	0.521	0.313
C3	-0.718	-0.302	0.342
C4	-1.859	0.021	-0.280
H5	-0.667	-1.235	0.910
H6	1.506	-0.528	-1.336
H7	2.636	0.364	-0.292
H8	1.927	-1.165	0.265
H9	0.802	0.826	1.338
H10	0.362	1.445	-0.255
H11	-1.955	0.940	-0.859
H12	-2.740	-0.616	-0.232

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5342	2.5245	3.5923	2.8547	1.0969	1.0972	1.0978	2.1619	2.1706	3.9045	4.4792
C2	1.5342		1.5062	2.5238	2.2144	2.1781	2.1840	2.1827	1.1008	1.0991	2.7901	3.5166
C3	2.5245	1.5062		1.3388	1.0936	2.7949	3.4775	2.7841	2.1393	2.1391	2.1242	2.1250
C4	3.5923	2.5238	1.3388		2.1015	3.5694	4.5079	4.0056	3.2165	2.6385	1.0898	1.0882
H5	2.8547	2.2144	1.0936	2.1015		3.2036	3.8606	2.6740	2.5668	3.0980	3.0850	2.4470
H6	1.0969	2.1781	2.7949	3.5694	3.2036		1.7779	1.7738	3.0784	2.5234	3.7889	4.3882
H7	1.0972	2.1840	3.4775	4.5079	3.8606	1.7779		1.7746	2.4964	2.5178	4.6610	5.4647
H8	1.0978	2.1827	2.7841	4.0056	2.6740	1.7738	1.7746		2.5268	3.0878	4.5569	4.7263
H9	2.1619	1.1008	2.1393	3.2165	2.5668	3.0784	2.4964	2.5268		1.7644	3.5268	4.1340
H10	2.1706	1.0991	2.1391	2.6385	3.0980	2.5234	2.5178	3.0878	1.7644		2.4471	3.7244
H11	3.9045	2.7901	2.1242	1.0898	3.0850	3.7889	4.6610	4.5569	3.5268	2.4471		1.8516
H12	4.4792	3.5166	2.1250	1.0882	2.4470	4.3882	5.4647	4.7263	4.1340	3.7244	1.8516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.255	C1	C2	H9	109.153
C1	C2	H10	109.933	C2	C1	H6	110.653
C2	C1	H7	111.109	C2	C1	H8	110.964
C2	C3	C4	124.914	C2	C3	H5	115.897
C3	C2	H9	109.303	C3	C2	H10	109.384
C3	C4	H11	121.669	C3	C4	H12	121.881
C4	C3	H5	119.184	H6	C1	H7	108.252
H6	C1	H8	107.842	H7	C1	H8	107.894
H9	C2	H10	106.652	H11	C4	H12	116.450

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)