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	hartrees
Energy at 0K	-156.846175
Energy at 298.15K	-156.854214
HF Energy	-156.126870
Nuclear repulsion energy	117.629109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3314	3314	11.41
2	A	3229	3229	3.36
3	A	3217	3217	20.56
4	A	3210	3210	20.88
5	A	3203	3203	21.80
6	A	3163	3163	7.31
7	A	3122	3122	20.29
8	A	3115	3115	19.47
9	A	1756	1756	5.70
10	A	1557	1557	4.24
11	A	1549	1549	5.51
12	A	1533	1533	2.79
13	A	1491	1491	2.21
14	A	1452	1452	1.88
15	A	1383	1383	1.66
16	A	1348	1348	1.31
17	A	1331	1331	0.07
18	A	1231	1231	0.31
19	A	1126	1126	3.67
20	A	1070	1070	3.11
21	A	1056	1056	8.20
22	A	1008	1008	2.23
23	A	966	966	33.60
24	A	888	888	1.69
25	A	813	813	2.52
26	A	673	673	7.98
27	A	436	436	0.70
28	A	327	327	0.45
29	A	242	242	0.03
30	A	109	109	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.696	-0.279	-0.290
C2	0.544	0.549	0.283
C3	-0.717	-0.255	0.384
C4	-1.832	-0.008	-0.295
H5	-0.680	-1.111	1.049
H6	1.460	-0.619	-1.297
H7	2.615	0.302	-0.332
H8	1.884	-1.159	0.324
H9	0.823	0.914	1.273
H10	0.369	1.426	-0.341
H11	-1.907	0.833	-0.970
H12	-2.708	-0.632	-0.197

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5297	2.5051	3.5377	2.8506	1.0886	1.0887	1.0895	2.1511	2.1605	3.8312	4.4185
C2	1.5297		1.4987	2.5074	2.1998	2.1676	2.1750	2.1716	1.0918	1.0901	2.7672	3.4925
C3	2.5051	1.4987		1.3277	1.0849	2.7741	3.4537	2.7545	2.1281	2.1278	2.1052	2.1075
C4	3.5377	2.5074	1.3277		2.0850	3.4947	4.4581	3.9386	3.2179	2.6267	1.0817	1.0800
H5	2.8506	2.1998	1.0849	2.0850		3.2125	3.8421	2.6645	2.5313	3.0765	3.0597	2.4275
H6	1.0886	2.1676	2.7741	3.4947	3.2125		1.7646	1.7596	3.0594	2.5068	3.6813	4.3104
H7	1.0887	2.1750	3.4537	4.4581	3.8421	1.7646		1.7610	2.4829	2.5119	4.5979	5.4062
H8	1.0895	2.1716	2.7545	3.9386	2.6645	1.7596	1.7610		2.5149	3.0690	4.4737	4.6509
H9	2.1511	1.0918	2.1281	3.2179	2.5313	3.0594	2.4829	2.5149		1.7537	3.5346	4.1251
H10	2.1605	1.0901	2.1278	2.6267	3.0765	2.5068	2.5119	3.0690	1.7537		2.4342	3.7040
H11	3.8312	2.7672	2.1052	1.0817	3.0597	3.6813	4.5979	4.4737	3.5346	2.4342		1.8404
H12	4.4185	3.4925	2.1075	1.0800	2.4275	4.3104	5.4062	4.6509	4.1251	3.7040	1.8404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.621	C1	C2	H9	109.140
C1	C2	H10	109.982	C2	C1	H6	110.638
C2	C1	H7	111.222	C2	C1	H8	110.898
C2	C3	C4	124.922	C2	C3	H5	115.811
C3	C2	H9	109.467	C3	C2	H10	109.541
C3	C4	H11	121.456	C3	C4	H12	121.829
C4	C3	H5	119.247	H6	C1	H7	108.282
H6	C1	H8	107.779	H7	C1	H8	107.893
H9	C2	H10	106.976	H11	C4	H12	116.714

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

using model chemistry: MP3=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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