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	hartrees
Energy at 0K	-156.969351
Energy at 298.15K	-156.977372
HF Energy	-156.160787
Nuclear repulsion energy	117.642323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	3280	13.11
2	A	3192	3192	3.27
3	A	3182	3182	21.91
4	A	3166	3166	29.37
5	A	3160	3160	29.95
6	A	3122	3122	6.61
7	A	3083	3083	25.13
8	A	3077	3077	21.49
9	A	1741	1741	10.28
10	A	1536	1536	6.12
11	A	1527	1527	6.50
12	A	1514	1514	3.54
13	A	1478	1478	2.49
14	A	1435	1435	2.51
15	A	1373	1373	1.56
16	A	1336	1336	0.81
17	A	1313	1313	0.14
18	A	1222	1222	0.33
19	A	1115	1115	4.13
20	A	1061	1061	2.65
21	A	1043	1043	11.13
22	A	1000	1000	1.65
23	A	963	963	42.59
24	A	880	880	1.84
25	A	805	805	2.44
26	A	666	666	10.58
27	A	437	437	0.68
28	A	324	324	0.58
29	A	238	238	0.04
30	A	108	108	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.705	-0.258	-0.296
C2	0.540	0.530	0.303
C3	-0.717	-0.282	0.360
C4	-1.839	0.010	-0.288
H5	-0.677	-1.181	0.965
H6	1.483	-0.554	-1.319
H7	2.617	0.335	-0.302
H8	1.897	-1.163	0.278
H9	0.807	0.851	1.311
H10	0.362	1.433	-0.280
H11	-1.916	0.895	-0.905
H12	-2.712	-0.620	-0.220

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5279	2.5084	3.5533	2.8488	1.0880	1.0877	1.0888	2.1482	2.1595	3.8479	4.4318
C2	1.5279		1.4972	2.5054	2.2019	2.1665	2.1717	2.1699	1.0913	1.0896	2.7609	3.4886
C3	2.5084	1.4972		1.3282	1.0845	2.7806	3.4539	2.7596	2.1236	2.1246	2.1030	2.1051
C4	3.5533	2.5054	1.3282		2.0829	3.5236	4.4672	3.9565	3.2037	2.6203	1.0812	1.0791
H5	2.8488	2.2019	1.0845	2.0829		3.2061	3.8410	2.6649	2.5398	3.0763	3.0561	2.4205
H6	1.0880	2.1665	2.7806	3.5236	3.2061		1.7631	1.7585	3.0571	2.5073	3.7181	4.3370
H7	1.0877	2.1717	3.4539	4.4672	3.8410	1.7631		1.7596	2.4783	2.5087	4.6067	5.4140
H8	1.0888	2.1699	2.7596	3.9565	2.6649	1.7585	1.7596		2.5118	3.0676	4.4915	4.6676
H9	2.1482	1.0913	2.1236	3.2037	2.5398	3.0571	2.4783	2.5118		1.7519	3.5110	4.1099
H10	2.1595	1.0896	2.1246	2.6203	3.0763	2.5073	2.5087	3.0676	1.7519		2.4222	3.6967
H11	3.8479	2.7609	2.1030	1.0812	3.0561	3.7181	4.6067	4.4915	3.5110	2.4222		1.8432
H12	4.4318	3.4886	2.1051	1.0791	2.4205	4.3370	5.4140	4.6676	4.1099	3.6967	1.8432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.030	C1	C2	H9	109.065
C1	C2	H10	110.054	C2	C1	H6	110.708
C2	C1	H7	111.147	C2	C1	H8	110.930
C2	C3	C4	124.826	C2	C3	H5	116.132
C3	C2	H9	109.242	C3	C2	H10	109.422
C3	C4	H11	121.240	C3	C4	H12	121.624
C4	C3	H5	119.030	H6	C1	H7	108.264
H6	C1	H8	107.771	H7	C1	H8	107.891
H9	C2	H10	106.890	H11	C4	H12	117.136

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

using model chemistry: MP3=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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