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	hartrees
Energy at 0K	-156.715004
Energy at 298.15K	-156.723017
HF Energy	-156.122863
Nuclear repulsion energy	117.358704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3331	3128	15.30
2	A	3232	3036	3.82
3	A	3219	3023	43.62
4	A	3217	3021	21.49
5	A	3212	3017	20.59
6	A	3166	2974	9.48
7	A	3117	2927	29.90
8	A	3109	2920	25.62
9	A	1724	1619	7.47
10	A	1550	1455	5.75
11	A	1546	1452	7.35
12	A	1529	1436	3.60
13	A	1494	1403	1.32
14	A	1454	1366	3.13
15	A	1380	1296	2.35
16	A	1341	1260	1.01
17	A	1319	1239	0.28
18	A	1230	1156	0.19
19	A	1123	1055	4.33
20	A	1067	1002	1.92
21	A	1031	968	22.63
22	A	1008	947	2.04
23	A	923	867	46.42
24	A	888	834	1.27
25	A	811	762	2.43
26	A	658	618	11.95
27	A	439	412	0.50
28	A	322	303	0.69
29	A	243	228	0.05
30	A	111	104	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.712	-0.246	-0.300
C2	0.540	0.521	0.313
C3	-0.712	-0.300	0.348
C4	-1.850	0.021	-0.283
H5	-0.669	-1.224	0.917
H6	1.486	-0.532	-1.326
H7	2.618	0.358	-0.305
H8	1.918	-1.155	0.265
H9	0.804	0.825	1.329
H10	0.355	1.435	-0.255
H11	-1.932	0.932	-0.862
H12	-2.722	-0.614	-0.234

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5286	2.5094	3.5715	2.8464	1.0889	1.0892	1.0896	2.1504	2.1607	3.8704	4.4497
C2	1.5286		1.4974	2.5133	2.2070	2.1653	2.1733	2.1701	1.0930	1.0914	2.7676	3.4973
C3	2.5094	1.4974		1.3402	1.0863	2.7725	3.4562	2.7665	2.1273	2.1234	2.1139	2.1165
C4	3.5715	2.5133	1.3402		2.0942	3.5381	4.4801	3.9845	3.2077	2.6190	1.0821	1.0803
H5	2.8464	2.2070	1.0863	2.0942		3.1858	3.8465	2.6679	2.5570	3.0803	3.0671	2.4321
H6	1.0889	2.1653	2.7725	3.5381	3.1858		1.7656	1.7620	3.0586	2.5090	3.7469	4.3479
H7	1.0892	2.1733	3.4562	4.4801	3.8465	1.7656		1.7624	2.4849	2.5061	4.6192	5.4281
H8	1.0896	2.1701	2.7665	3.9845	2.6679	1.7620	1.7624		2.5089	3.0691	4.5214	4.6977
H9	2.1504	1.0930	2.1273	3.2077	2.5570	3.0586	2.4849	2.5089		1.7553	3.5066	4.1173
H10	2.1607	1.0914	2.1234	2.6190	3.0803	2.5090	2.5061	3.0691	1.7553		2.4188	3.6968
H11	3.8704	2.7676	2.1139	1.0821	3.0671	3.7469	4.6192	4.5214	3.5066	2.4188		1.8461
H12	4.4497	3.4973	2.1165	1.0803	2.4321	4.3479	5.4281	4.6977	4.1173	3.6968	1.8461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.047	C1	C2	H9	109.093
C1	C2	H10	109.994	C2	C1	H6	110.508
C2	C1	H7	111.134	C2	C1	H8	110.845
C2	C3	C4	124.592	C2	C3	H5	116.445
C3	C2	H9	109.425	C3	C2	H10	109.208
C3	C4	H11	121.177	C3	C4	H12	121.586
C4	C3	H5	118.955	H6	C1	H7	108.308
H6	C1	H8	107.954	H7	C1	H8	107.977
H9	C2	H10	106.939	H11	C4	H12	117.237

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

using model chemistry: MP2=FULL/6-31+G**

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: MP2=FULL/6-31+G**

States and conformations

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