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	hartrees
Energy at 0K	-156.814194
Energy at 298.15K	-156.822182
HF Energy	-156.146307
Nuclear repulsion energy	117.210636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	3112	14.95
2	A	3185	3022	4.21
3	A	3175	3012	42.12
4	A	3173	3010	23.27
5	A	3168	3005	17.54
6	A	3128	2967	7.86
7	A	3079	2920	28.17
8	A	3076	2917	23.92
9	A	1703	1615	5.54
10	A	1524	1446	4.99
11	A	1519	1441	7.09
12	A	1500	1423	3.39
13	A	1463	1388	2.33
14	A	1425	1352	2.80
15	A	1359	1289	1.33
16	A	1317	1249	1.06
17	A	1305	1238	0.20
18	A	1212	1149	0.25
19	A	1109	1052	3.34
20	A	1058	1004	1.59
21	A	1024	971	17.98
22	A	991	940	2.25
23	A	912	865	37.72
24	A	879	834	1.46
25	A	804	762	2.42
26	A	654	621	10.09
27	A	434	412	0.56
28	A	320	304	0.57
29	A	242	229	0.04
30	A	107	101	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.706	-0.258	-0.302
C2	0.543	0.530	0.310
C3	-0.715	-0.285	0.366
C4	-1.842	0.013	-0.292
H5	-0.679	-1.190	0.973
H6	1.466	-0.556	-1.326
H7	2.621	0.341	-0.322
H8	1.905	-1.165	0.276
H9	0.816	0.847	1.324
H10	0.359	1.439	-0.273
H11	-1.912	0.905	-0.908
H12	-2.720	-0.621	-0.231

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5318	2.5113	3.5583	2.8601	1.0932	1.0935	1.0940	2.1572	2.1660	3.8479	4.4412
C2	1.5318		1.4998	2.5134	2.2115	2.1697	2.1803	2.1750	1.0969	1.0953	2.7654	3.5016
C3	2.5113	1.4998		1.3387	1.0903	2.7736	3.4631	2.7658	2.1312	2.1296	2.1146	2.1185
C4	3.5583	2.5134	1.3387		2.0979	3.5128	4.4754	3.9694	3.2202	2.6231	1.0864	1.0846
H5	2.8601	2.2115	1.0903	2.0979		3.2072	3.8610	2.6769	2.5507	3.0891	3.0738	2.4367
H6	1.0932	2.1697	2.7736	3.5128	3.2072		1.7737	1.7686	3.0678	2.5128	3.7045	4.3276
H7	1.0935	2.1803	3.4631	4.4754	3.8610	1.7737		1.7706	2.4944	2.5147	4.6054	5.4276
H8	1.0940	2.1750	2.7658	3.9694	2.6769	1.7686	1.7706		2.5165	3.0777	4.5011	4.6848
H9	2.1572	1.0969	2.1312	3.2202	2.5507	3.0678	2.4944	2.5165		1.7631	3.5244	4.1316
H10	2.1660	1.0953	2.1296	2.6231	3.0891	2.5128	2.5147	3.0777	1.7631		2.4177	3.7052
H11	3.8479	2.7654	2.1146	1.0864	3.0738	3.7045	4.6054	4.5011	3.5244	2.4177		1.8554
H12	4.4412	3.5016	2.1185	1.0846	2.4367	4.3276	5.4276	4.6848	4.1316	3.7052	1.8554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.859	C1	C2	H9	109.181
C1	C2	H10	109.955	C2	C1	H6	110.371
C2	C1	H7	111.201	C2	C1	H8	110.751
C2	C3	C4	124.517	C2	C3	H5	116.363
C3	C2	H9	109.338	C3	C2	H10	109.305
C3	C4	H11	121.023	C3	C4	H12	121.544
C4	C3	H5	119.105	H6	C1	H7	108.414
H6	C1	H8	107.923	H7	C1	H8	108.073
H9	C2	H10	107.083	H11	C4	H12	117.434

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

using model chemistry: MP2=FULL/6-311G**

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: MP2=FULL/6-311G**

States and conformations

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