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	hartrees
Energy at 0K	-156.795015
Energy at 298.15K	-156.803013
HF Energy	-156.159432
Nuclear repulsion energy	117.263779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3100	18.28
2	A	3184	3019	3.87
3	A	3171	3007	28.62
4	A	3151	2987	37.81
5	A	3146	2982	37.82
6	A	3110	2949	7.79
7	A	3069	2909	25.58
8	A	3065	2905	29.66
9	A	1739	1648	5.83
10	A	1531	1451	3.78
11	A	1527	1448	6.71
12	A	1510	1432	2.52
13	A	1488	1410	1.56
14	A	1449	1374	1.84
15	A	1384	1312	2.64
16	A	1341	1272	1.31
17	A	1316	1248	0.23
18	A	1224	1161	0.25
19	A	1119	1061	4.31
20	A	1055	1000	1.45
21	A	1016	964	17.67
22	A	1006	953	1.22
23	A	892	846	39.89
24	A	877	831	1.08
25	A	807	765	2.00
26	A	647	613	8.92
27	A	439	416	0.55
28	A	319	302	0.51
29	A	239	226	0.05
30	A	112	106	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.721	-0.241	-0.294
C2	0.537	0.519	0.311
C3	-0.717	-0.308	0.334
C4	-1.853	0.024	-0.275
H5	-0.662	-1.246	0.882
H6	1.502	-0.536	-1.322
H7	2.622	0.376	-0.299
H8	1.936	-1.148	0.276
H9	0.789	0.822	1.333
H10	0.355	1.434	-0.257
H11	-1.946	0.950	-0.832
H12	-2.726	-0.614	-0.237

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5314	2.5184	3.5839	2.8408	1.0917	1.0916	1.0924	2.1556	2.1624	3.8928	4.4632
C2	1.5314		1.5026	2.5106	2.2087	2.1702	2.1764	2.1762	1.0950	1.0931	2.7676	3.4978
C3	2.5184	1.5026		1.3310	1.0875	2.7777	3.4661	2.7833	2.1314	2.1294	2.1097	2.1108
C4	3.5839	2.5106	1.3310		2.0903	3.5584	4.4883	4.0041	3.1941	2.6198	1.0841	1.0821
H5	2.8408	2.2087	1.0875	2.0903		3.1688	3.8479	2.6693	2.5661	3.0847	3.0667	2.4311
H6	1.0917	2.1702	2.7777	3.5584	3.1688		1.7693	1.7656	3.0661	2.5160	3.7857	4.3656
H7	1.0916	2.1764	3.4661	4.4883	3.8479	1.7693		1.7674	2.4946	2.5020	4.6339	5.4388
H8	1.0924	2.1762	2.7833	4.0041	2.6693	1.7656	1.7674		2.5127	3.0746	4.5493	4.7204
H9	2.1556	1.0950	2.1314	3.1941	2.5661	3.0661	2.4946	2.5127		1.7587	3.4902	4.1085
H10	2.1624	1.0931	2.1294	2.6198	3.0847	2.5160	2.5020	3.0746	1.7587		2.4203	3.6998
H11	3.8928	2.7676	2.1097	1.0841	3.0667	3.7857	4.6339	4.5493	3.4902	2.4203		1.8461
H12	4.4632	3.4978	2.1108	1.0821	2.4311	4.3656	5.4388	4.7204	4.1085	3.6998	1.8461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.206	C1	C2	H9	109.195
C1	C2	H10	109.829	C2	C1	H6	110.534
C2	C1	H7	111.034	C2	C1	H8	110.963
C2	C3	C4	124.633	C2	C3	H5	116.100
C3	C2	H9	109.269	C3	C2	H10	109.219
C3	C4	H11	121.408	C3	C4	H12	121.680
C4	C3	H5	119.260	H6	C1	H7	108.266
H6	C1	H8	107.882	H7	C1	H8	108.045
H9	C2	H10	106.981	H11	C4	H12	116.911

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

using model chemistry: CCD/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: CCD/TZVP

States and conformations

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