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	hartrees
Energy at 0K	-156.799609
Energy at 298.15K	-156.807598
HF Energy	-156.159307
Nuclear repulsion energy	117.184590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3112	18.76
2	A	3176	3032	3.90
3	A	3164	3020	28.79
4	A	3140	2997	39.27
5	A	3135	2992	39.99
6	A	3100	2959	7.53
7	A	3061	2921	25.66
8	A	3056	2917	30.84
9	A	1726	1648	7.12
10	A	1528	1458	3.56
11	A	1525	1455	6.56
12	A	1508	1439	2.49
13	A	1485	1417	1.44
14	A	1446	1380	1.69
15	A	1380	1317	3.21
16	A	1338	1277	1.16
17	A	1313	1253	0.25
18	A	1222	1166	0.26
19	A	1116	1065	4.23
20	A	1051	1003	1.40
21	A	1012	966	17.63
22	A	1004	958	1.31
23	A	887	846	39.58
24	A	874	834	1.14
25	A	806	769	1.92
26	A	645	615	8.64
27	A	438	418	0.56
28	A	318	304	0.51
29	A	238	228	0.05
30	A	112	107	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.722	-0.241	-0.294
C2	0.538	0.519	0.311
C3	-0.717	-0.308	0.333
C4	-1.855	0.024	-0.275
H5	-0.660	-1.247	0.880
H6	1.503	-0.536	-1.322
H7	2.623	0.376	-0.299
H8	1.937	-1.149	0.277
H9	0.789	0.822	1.333
H10	0.355	1.435	-0.258
H11	-1.949	0.951	-0.831
H12	-2.728	-0.615	-0.236

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5320	2.5190	3.5874	2.8403	1.0922	1.0921	1.0929	2.1566	2.1636	3.8971	4.4665
C2	1.5320		1.5033	2.5133	2.2095	2.1711	2.1772	2.1770	1.0954	1.0936	2.7704	3.5006
C3	2.5190	1.5033		1.3332	1.0879	2.7785	3.4672	2.7835	2.1320	2.1304	2.1118	2.1131
C4	3.5874	2.5133	1.3332		2.0925	3.5622	4.4923	4.0072	3.1962	2.6224	1.0845	1.0825
H5	2.8403	2.2095	1.0879	2.0925		3.1683	3.8480	2.6680	2.5670	3.0859	3.0690	2.4335
H6	1.0922	2.1711	2.7785	3.5622	3.1683		1.7702	1.7665	3.0674	2.5172	3.7908	4.3694
H7	1.0921	2.1772	3.4672	4.4923	3.8480	1.7702		1.7683	2.4957	2.5036	4.6388	5.4427
H8	1.0929	2.1770	2.7835	4.0072	2.6680	1.7665	1.7683		2.5136	3.0762	4.5532	4.7232
H9	2.1566	1.0954	2.1320	3.1962	2.5670	3.0674	2.4957	2.5136		1.7598	3.4923	4.1108
H10	2.1636	1.0936	2.1304	2.6224	3.0859	2.5172	2.5036	3.0762	1.7598		2.4231	3.7027
H11	3.8971	2.7704	2.1118	1.0845	3.0690	3.7908	4.6388	4.5532	3.4923	2.4231		1.8471
H12	4.4665	3.5006	2.1131	1.0825	2.4335	4.3694	5.4427	4.7232	4.1108	3.7027	1.8471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.173	C1	C2	H9	109.198
C1	C2	H10	109.858	C2	C1	H6	110.533
C2	C1	H7	111.027	C2	C1	H8	110.955
C2	C3	C4	124.654	C2	C3	H5	116.085
C3	C2	H9	109.240	C3	C2	H10	109.223
C3	C4	H11	121.389	C3	C4	H12	121.675
C4	C3	H5	119.255	H6	C1	H7	108.272
H6	C1	H8	107.888	H7	C1	H8	108.050
H9	C2	H10	107.011	H11	C4	H12	116.935

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

using model chemistry: CCSD/TZVP

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: CCSD/TZVP

States and conformations

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