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	hartrees
Energy at 0K	-156.749570
Energy at 298.15K	-156.757602
HF Energy	-156.118864
Nuclear repulsion energy	117.401069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3339	3339	19.79
2	A	3249	3249	4.33
3	A	3235	3235	32.25
4	A	3228	3228	33.41
5	A	3222	3222	30.32
6	A	3177	3177	11.80
7	A	3137	3137	25.61
8	A	3127	3127	28.30
9	A	1779	1779	4.06
10	A	1574	1574	3.44
11	A	1567	1567	4.42
12	A	1552	1552	2.14
13	A	1515	1515	1.19
14	A	1476	1476	1.02
15	A	1403	1403	3.12
16	A	1360	1360	1.75
17	A	1339	1339	0.10
18	A	1243	1243	0.23
19	A	1135	1135	3.25
20	A	1075	1075	1.89
21	A	1049	1049	12.26
22	A	1019	1019	1.46
23	A	947	947	33.73
24	A	892	892	1.19
25	A	815	815	1.90
26	A	663	663	7.54
27	A	440	440	0.67
28	A	325	325	0.40
29	A	244	244	0.03
30	A	107	107	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.715	-0.246	-0.298
C2	0.540	0.520	0.313
C3	-0.718	-0.300	0.347
C4	-1.848	0.021	-0.283
H5	-0.673	-1.220	0.918
H6	1.494	-0.529	-1.325
H7	2.620	0.358	-0.297
H8	1.918	-1.157	0.263
H9	0.801	0.824	1.328
H10	0.359	1.434	-0.253
H11	-1.931	0.927	-0.865
H12	-2.723	-0.608	-0.235

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5299	2.5179	3.5729	2.8515	1.0876	1.0876	1.0885	2.1507	2.1593	3.8717	4.4537
C2	1.5299		1.5019	2.5112	2.2056	2.1663	2.1731	2.1706	1.0917	1.0899	2.7674	3.4960
C3	2.5179	1.5019		1.3326	1.0842	2.7825	3.4623	2.7734	2.1295	2.1271	2.1084	2.1107
C4	3.5729	2.5112	1.3326		2.0889	3.5436	4.4801	3.9833	3.2031	2.6207	1.0806	1.0789
H5	2.8515	2.2056	1.0842	2.0889		3.1948	3.8480	2.6735	2.5533	3.0787	3.0618	2.4313
H6	1.0876	2.1663	2.7825	3.5436	3.1948		1.7635	1.7590	3.0578	2.5081	3.7500	4.3569
H7	1.0876	2.1731	3.4623	4.4801	3.8480	1.7635		1.7603	2.4828	2.5038	4.6208	5.4299
H8	1.0885	2.1706	2.7734	3.9833	2.6735	1.7590	1.7603		2.5111	3.0668	4.5198	4.7004
H9	2.1507	1.0917	2.1295	3.2031	2.5533	3.0578	2.4828	2.5111		1.7510	3.5051	4.1133
H10	2.1593	1.0899	2.1271	2.6207	3.0787	2.5081	2.5038	3.0668	1.7510		2.4238	3.6973
H11	3.8717	2.7674	2.1084	1.0806	3.0618	3.7500	4.6208	4.5198	3.5051	2.4238		1.8389
H12	4.4537	3.4960	2.1107	1.0789	2.4313	4.3569	5.4299	4.7004	4.1133	3.6973	1.8389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.295	C1	C2	H9	109.100
C1	C2	H10	109.879	C2	C1	H6	110.570
C2	C1	H7	111.115	C2	C1	H8	110.866
C2	C3	C4	124.627	C2	C3	H5	116.107
C3	C2	H9	109.362	C3	C2	H10	109.283
C3	C4	H11	121.429	C3	C4	H12	121.806
C4	C3	H5	119.258	H6	C1	H7	108.328
H6	C1	H8	107.863	H7	C1	H8	107.981
H9	C2	H10	106.767	H11	C4	H12	116.765

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

using model chemistry: MP3=FULL/6-31G**

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**

States and conformations

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