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	hartrees
Energy at 0K	-156.732690
Energy at 298.15K	-156.740665
HF Energy	-156.117974
Nuclear repulsion energy	116.252474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3125	16.56
2	A	3176	3038	4.37
3	A	3162	3025	29.64
4	A	3155	3018	31.43
5	A	3148	3012	29.32
6	A	3109	2975	9.82
7	A	3064	2932	21.99
8	A	3058	2926	34.60
9	A	1741	1665	4.28
10	A	1508	1442	4.01
11	A	1498	1433	4.91
12	A	1485	1421	2.54
13	A	1462	1399	1.67
14	A	1420	1358	0.82
15	A	1359	1300	3.14
16	A	1318	1261	2.14
17	A	1297	1240	0.14
18	A	1207	1155	0.37
19	A	1105	1058	3.44
20	A	1058	1012	1.50
21	A	1023	979	11.92
22	A	988	946	1.33
23	A	940	899	31.17
24	A	875	837	1.21
25	A	795	761	1.88
26	A	650	622	8.05
27	A	433	414	0.57
28	A	318	304	0.41
29	A	241	230	0.03
30	A	106	101	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.728	-0.243	-0.303
C2	0.545	0.519	0.320
C3	-0.722	-0.306	0.342
C4	-1.866	0.026	-0.282
H5	-0.676	-1.250	0.907
H6	1.511	-0.514	-1.352
H7	2.649	0.367	-0.287
H8	1.931	-1.178	0.252
H9	0.808	0.811	1.356
H10	0.363	1.456	-0.239
H11	-1.953	0.956	-0.859
H12	-2.752	-0.618	-0.237

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5385	2.5339	3.6040	2.8733	1.1049	1.1046	1.1057	2.1696	2.1804	3.9111	4.4959
C2	1.5385		1.5120	2.5335	2.2282	2.1889	2.1942	2.1917	1.1081	1.1061	2.7964	3.5316
C3	2.5339	1.5120		1.3450	1.1011	2.8097	3.4938	2.7938	2.1482	2.1493	2.1331	2.1339
C4	3.6040	2.5335	1.3450		2.1115	3.5825	4.5273	4.0189	3.2325	2.6489	1.0978	1.0960
H5	2.8733	2.2282	1.1011	2.1115		3.2286	3.8848	2.6890	2.5786	3.1170	3.1008	2.4530
H6	1.1049	2.1889	2.8097	3.5825	3.2286		1.7903	1.7860	3.0947	2.5367	3.7947	4.4068
H7	1.1046	2.1942	3.4938	4.5273	3.8848	1.7903		1.7865	2.5063	2.5319	4.6741	5.4896
H8	1.1057	2.1917	2.7938	4.0189	2.6890	1.7860	1.7865		2.5362	3.1042	4.5687	4.7415
H9	2.1696	1.1081	2.1482	3.2325	2.5786	3.0947	2.5063	2.5362		1.7770	3.5422	4.1533
H10	2.1804	1.1061	2.1493	2.6489	3.1170	2.5367	2.5319	3.1042	1.7770		2.4492	3.7423
H11	3.9111	2.7964	2.1331	1.0978	3.1008	3.7947	4.6741	4.5687	3.5422	2.4492		1.8714
H12	4.4959	3.5316	2.1339	1.0960	2.4530	4.4068	5.4896	4.7415	4.1533	3.7423	1.8714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.332	C1	C2	H9	109.042
C1	C2	H10	109.994	C2	C1	H6	110.733
C2	C1	H7	111.170	C2	C1	H8	110.906
C2	C3	C4	124.847	C2	C3	H5	116.131
C3	C2	H9	109.180	C3	C2	H10	109.382
C3	C4	H11	121.343	C3	C4	H12	121.567
C4	C3	H5	119.017	H6	C1	H7	108.252
H6	C1	H8	107.791	H7	C1	H8	107.858
H9	C2	H10	106.749	H11	C4	H12	117.089

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

using model chemistry: CCD/cc-pVDZ

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: CCD/cc-pVDZ

States and conformations

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