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	hartrees
Energy at 0K	-155.031122
Energy at 298.15K
HF Energy	-154.952997
Nuclear repulsion energy	115.716440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3587	3587	0.29
2	A	3530	3530	2.65
3	A	3527	3527	2.41
4	A	3487	3487	2.02
5	A	3476	3476	2.45
6	A	3432	3432	12.36
7	A	3371	3371	3.39
8	A	3353	3353	2.51
9	A	1855	1855	1.14
10	A	1721	1721	1.71
11	A	1713	1713	2.43
12	A	1687	1687	1.17
13	A	1602	1602	0.49
14	A	1600	1600	0.28
15	A	1496	1496	8.35
16	A	1423	1423	3.53
17	A	1416	1416	0.18
18	A	1303	1303	0.04
19	A	1202	1202	2.14
20	A	1137	1137	2.17
21	A	1120	1120	2.65
22	A	1075	1075	2.54
23	A	1002	1002	16.51
24	A	934	934	0.65
25	A	869	869	3.58
26	A	684	684	3.79
27	A	440	440	0.47
28	A	329	329	0.40
29	A	224	224	0.01
30	A	96	96	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.745	-0.253	-0.302
C2	0.548	0.531	0.318
C3	-0.738	-0.307	0.346
C4	-1.872	0.022	-0.285
H5	-0.686	-1.240	0.927
H6	1.528	-0.534	-1.342
H7	2.654	0.367	-0.291
H8	1.944	-1.171	0.271
H9	0.813	0.828	1.349
H10	0.371	1.454	-0.259
H11	-1.957	0.942	-0.874
H12	-2.765	-0.610	-0.239

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5593	2.5669	3.6272	2.8971	1.0998	1.1001	1.1000	2.1819	2.1914	3.9320	4.5241
C2	1.5593		1.5357	2.5449	2.2426	2.2028	2.1989	2.2019	1.1052	1.1026	2.8043	3.5474
C3	2.5669	1.5357		1.3386	1.0996	2.8353	3.5170	2.8187	2.1683	2.1683	2.1298	2.1306
C4	3.6272	2.5449	1.3386		2.1137	3.6038	4.5391	4.0363	3.2444	2.6614	1.0956	1.0952
H5	2.8971	2.2426	1.0996	2.1137		3.2482	3.9013	2.7115	2.5884	3.1276	3.1016	2.4649
H6	1.0998	2.2028	2.8353	3.6038	3.2482		1.7845	1.7833	3.1000	2.5426	3.8139	4.4330
H7	1.1001	2.1989	3.5170	4.5391	3.9013	1.7845		1.7841	2.5085	2.5290	4.6837	5.5064
H8	1.1000	2.2019	2.8187	4.0363	2.7115	1.7833	1.7841		2.5372	3.1056	4.5819	4.7690
H9	2.1819	1.1052	2.1683	3.2444	2.5884	3.1000	2.5085	2.5372		1.7811	3.5536	4.1698
H10	2.1914	1.1026	2.1683	2.6614	3.1276	2.5426	2.5290	3.1056	1.7811		2.4623	3.7546
H11	3.9320	2.8043	2.1298	1.0956	3.1016	3.8139	4.6837	4.5819	3.5536	2.4623		1.8616
H12	4.5241	3.5474	2.1306	1.0952	2.4649	4.4330	5.5064	4.7690	4.1698	3.7546	1.8616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.069	C1	C2	H9	108.745
C1	C2	H10	109.625	C2	C1	H6	110.681
C2	C1	H7	110.360	C2	C1	H8	110.606
C2	C3	C4	124.462	C2	C3	H5	115.652
C3	C2	H9	109.292	C3	C2	H10	109.448
C3	C4	H11	121.759	C3	C4	H12	121.872
C4	C3	H5	119.884	H6	C1	H7	108.423
H6	C1	H8	108.323	H7	C1	H8	108.371
H9	C2	H10	107.554	H11	C4	H12	116.369

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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: B2PLYP=FULLultrafine/STO-3G

States and conformations

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