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	hartrees
Energy at 0K	-156.954176
Energy at 298.15K	-156.962230
HF Energy	-156.164398
Nuclear repulsion energy	117.903885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	3054	15.05
2	A	3209	2993	2.30
3	A	3192	2977	19.69
4	A	3161	2948	30.18
5	A	3155	2942	32.62
6	A	3117	2907	7.56
7	A	3096	2887	24.79
8	A	3087	2879	21.12
9	A	1755	1637	8.61
10	A	1541	1438	5.80
11	A	1533	1430	6.06
12	A	1518	1415	3.45
13	A	1489	1389	2.48
14	A	1437	1340	2.66
15	A	1378	1285	1.43
16	A	1344	1254	0.96
17	A	1320	1231	0.16
18	A	1226	1144	0.33
19	A	1121	1046	4.40
20	A	1066	994	3.20
21	A	1052	981	11.53
22	A	1006	938	1.73
23	A	980	914	41.04
24	A	883	823	1.82
25	A	808	754	2.43
26	A	674	628	9.61
27	A	440	410	0.68
28	A	323	302	0.50
29	A	244	227	0.04
30	A	108	101	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.707	-0.249	-0.295
C2	0.537	0.522	0.306
C3	-0.715	-0.292	0.347
C4	-1.840	0.017	-0.282
H5	-0.672	-1.201	0.926
H6	1.490	-0.537	-1.318
H7	2.612	0.349	-0.292
H8	1.902	-1.156	0.271
H9	0.799	0.830	1.317
H10	0.357	1.429	-0.264
H11	-1.919	0.914	-0.873
H12	-2.709	-0.614	-0.224

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5246	2.5057	3.5568	2.8381	1.0852	1.0848	1.0861	2.1415	2.1540	3.8516	4.4315
C2	1.5246		1.4941	2.5006	2.1947	2.1604	2.1662	2.1633	1.0881	1.0861	2.7525	3.4800
C3	2.5057	1.4941		1.3254	1.0788	2.7735	3.4477	2.7568	2.1186	2.1174	2.0956	2.0990
C4	3.5568	2.5006	1.3254		2.0751	3.5306	4.4643	3.9600	3.1904	2.6118	1.0774	1.0754
H5	2.8381	2.1947	1.0788	2.0751		3.1857	3.8301	2.6563	2.5375	3.0647	3.0437	2.4114
H6	1.0852	2.1604	2.7735	3.5306	3.1857		1.7600	1.7545	3.0476	2.5016	3.7313	4.3395
H7	1.0848	2.1662	3.4477	4.4643	3.8301	1.7600		1.7563	2.4714	2.5005	4.6029	5.4078
H8	1.0861	2.1633	2.7568	3.9600	2.6563	1.7545	1.7563		2.5007	3.0585	4.4935	4.6688
H9	2.1415	1.0881	2.1186	3.1904	2.5375	3.0476	2.4714	2.5007		1.7475	3.4907	4.0939
H10	2.1540	1.0861	2.1174	2.6118	3.0647	2.5016	2.5005	3.0585	1.7475		2.4114	3.6846
H11	3.8516	2.7525	2.0956	1.0774	3.0437	3.7313	4.6029	4.4935	3.4907	2.4114		1.8389
H12	4.4315	3.4800	2.0990	1.0754	2.4114	4.3395	5.4078	4.6688	4.0939	3.6846	1.8389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.204	C1	C2	H9	108.948
C1	C2	H10	110.052	C2	C1	H6	110.615
C2	C1	H7	111.105	C2	C1	H8	110.795
C2	C3	C4	124.867	C2	C3	H5	116.146
C3	C2	H9	109.249	C3	C2	H10	109.273
C3	C4	H11	121.081	C3	C4	H12	121.577
C4	C3	H5	118.981	H6	C1	H7	108.395
H6	C1	H8	107.812	H7	C1	H8	108.002
H9	C2	H10	106.971	H11	C4	H12	117.342

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

using model chemistry: MP3=FULL/cc-pVTZ

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: MP3=FULL/cc-pVTZ

States and conformations

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