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	hartrees
Energy at 0K	-156.782548
Energy at 298.15K	-156.790446
HF Energy	-156.122841
Nuclear repulsion energy	115.978760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3247	3172
2	A	3162	3089
3	A	3142	3070
4	A	3141	3068
5	A	3134	3061
6	A	3083	3012
7	A	3055	2985
8	A	3037	2967
9	A	1713	1673
10	A	1551	1516
11	A	1544	1508
12	A	1532	1496
13	A	1484	1450
14	A	1454	1421
15	A	1377	1345
16	A	1336	1305
17	A	1316	1286
18	A	1225	1197
19	A	1118	1092
20	A	1060	1035
21	A	1017	994
22	A	1004	980
23	A	908	887
24	A	878	858
25	A	807	788
26	A	648	633
27	A	435	425
28	A	321	313
29	A	240	234
30	A	108	105

Atom	x (Å)	y (Å)	z (Å)
C1	1.730	-0.249	-0.302
C2	0.547	0.529	0.314
C3	-0.717	-0.304	0.348
C4	-1.872	0.021	-0.283
H5	-0.669	-1.245	0.918
H6	1.506	-0.534	-1.346
H7	2.652	0.359	-0.297
H8	1.930	-1.175	0.269
H9	0.812	0.835	1.346
H10	0.361	1.455	-0.263
H11	-1.961	0.948	-0.864
H12	-2.754	-0.627	-0.232

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5444	2.5326	3.6127	2.8693	1.1051	1.1050	1.1060	2.1757	2.1866	3.9208	4.5010
C2	1.5444		1.5138	2.5428	2.2332	2.1921	2.1992	2.1956	1.1084	1.1070	2.8020	3.5402
C3	2.5326	1.5138		1.3554	1.1017	2.8043	3.4943	2.7885	2.1520	2.1512	2.1405	2.1427
C4	3.6127	2.5428	1.3554		2.1199	3.5852	4.5375	4.0245	3.2434	2.6540	1.0980	1.0959
H5	2.8693	2.2332	1.1017	2.1199		3.2187	3.8832	2.6797	2.5884	3.1214	3.1074	2.4609
H6	1.1051	2.1921	2.8043	3.5852	3.2187		1.7920	1.7882	3.0987	2.5379	3.8012	4.4047
H7	1.1050	2.1992	3.4943	4.5375	3.8832	1.7920		1.7882	2.5128	2.5403	4.6850	5.4965
H8	1.1060	2.1956	2.7885	4.0245	2.6797	1.7882	1.7882		2.5405	3.1089	4.5753	4.7432
H9	2.1757	1.1084	2.1520	3.2434	2.5884	3.0987	2.5128	2.5405		1.7820	3.5472	4.1650
H10	2.1866	1.1070	2.1512	2.6540	3.1214	2.5379	2.5403	3.1089	1.7820		2.4510	3.7473
H11	3.9208	2.8020	2.1405	1.0980	3.1074	3.8012	4.6850	4.5753	3.5472	2.4510		1.8740
H12	4.5010	3.5402	2.1427	1.0959	2.4609	4.4047	5.4965	4.7432	4.1650	3.7473	1.8740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.815	C1	C2	H9	109.097
C1	C2	H10	110.022	C2	C1	H6	110.567
C2	C1	H7	111.128	C2	C1	H8	110.788
C2	C3	C4	124.721	C2	C3	H5	116.378
C3	C2	H9	109.331	C3	C2	H10	109.355
C3	C4	H11	121.136	C3	C4	H12	121.520
C4	C3	H5	118.894	H6	C1	H7	108.352
H6	C1	H8	107.942	H7	C1	H8	107.948
H9	C2	H10	107.102	H11	C4	H12	117.344

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

using model chemistry: MP4/aug-cc-pVDZ

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: MP4/aug-cc-pVDZ

States and conformations

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