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	hartrees
Energy at 0K	-156.790976
Energy at 298.15K	-156.798953
HF Energy	-156.146054
Nuclear repulsion energy	116.773067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3094	20.06
2	A	3158	3013	4.61
3	A	3146	3001	30.44
4	A	3129	2985	38.85
5	A	3123	2980	37.95
6	A	3088	2947	7.84
7	A	3049	2909	24.47
8	A	3044	2905	33.59
9	A	1717	1638	6.34
10	A	1527	1457	4.23
11	A	1521	1451	5.61
12	A	1506	1437	2.35
13	A	1471	1403	2.12
14	A	1437	1371	1.81
15	A	1370	1307	2.72
16	A	1323	1262	1.23
17	A	1309	1249	0.17
18	A	1214	1159	0.25
19	A	1111	1060	3.60
20	A	1053	1004	1.40
21	A	1019	972	15.76
22	A	995	949	1.40
23	A	921	878	36.39
24	A	873	833	1.05
25	A	802	765	1.83
26	A	649	619	9.04
27	A	433	413	0.59
28	A	319	304	0.50
29	A	237	226	0.04
30	A	106	101	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.722	-0.249	-0.300
C2	0.543	0.524	0.314
C3	-0.720	-0.299	0.349
C4	-1.857	0.020	-0.285
H5	-0.675	-1.225	0.926
H6	1.495	-0.537	-1.333
H7	2.634	0.359	-0.303
H8	1.925	-1.164	0.268
H9	0.805	0.827	1.338
H10	0.362	1.444	-0.257
H11	-1.939	0.933	-0.872
H12	-2.736	-0.616	-0.234

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5370	2.5272	3.5883	2.8634	1.0960	1.0961	1.0969	2.1634	2.1717	3.8889	4.4731
C2	1.5370		1.5086	2.5242	2.2174	2.1781	2.1855	2.1824	1.0994	1.0975	2.7813	3.5148
C3	2.5272	1.5086		1.3396	1.0920	2.7919	3.4795	2.7847	2.1386	2.1389	2.1200	2.1220
C4	3.5883	2.5242	1.3396		2.1010	3.5559	4.5030	4.0016	3.2199	2.6358	1.0886	1.0868
H5	2.8634	2.2174	1.0920	2.1010		3.2075	3.8684	2.6826	2.5631	3.0975	3.0806	2.4424
H6	1.0960	2.1781	2.7919	3.5559	3.2075		1.7776	1.7732	3.0773	2.5232	3.7639	4.3723
H7	1.0961	2.1855	3.4795	4.5030	3.8684	1.7776		1.7748	2.5008	2.5179	4.6434	5.4578
H8	1.0969	2.1824	2.7847	4.0016	2.6826	1.7732	1.7748		2.5229	3.0861	4.5424	4.7201
H9	2.1634	1.0994	2.1386	3.2199	2.5631	3.0773	2.5008	2.5229		1.7659	3.5248	4.1343
H10	2.1717	1.0975	2.1389	2.6358	3.0975	2.5232	2.5179	3.0861	1.7659		2.4356	3.7201
H11	3.8889	2.7813	2.1200	1.0886	3.0806	3.7639	4.6434	4.5424	3.5248	2.4356		1.8556
H12	4.4731	3.5148	2.1220	1.0868	2.4424	4.3723	5.4578	4.7201	4.1343	3.7201	1.8556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.150	C1	C2	H9	109.160
C1	C2	H10	109.920	C2	C1	H6	110.506
C2	C1	H7	111.092	C2	C1	H8	110.794
C2	C3	C4	124.710	C2	C3	H5	116.086
C3	C2	H9	109.170	C3	C2	H10	109.307
C3	C4	H11	121.288	C3	C4	H12	121.630
C4	C3	H5	119.197	H6	C1	H7	108.364
H6	C1	H8	107.920	H7	C1	H8	108.054
H9	C2	H10	106.995	H11	C4	H12	117.082

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

using model chemistry: QCISD/6-311G**

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/6-311G**

States and conformations

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