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	hartrees
Energy at 0K	-156.707893
Energy at 298.15K	-156.715841
HF Energy	-156.123694
Nuclear repulsion energy	116.486614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3276	3142	13.55
2	A	3177	3047	5.40
3	A	3166	3036	22.56
4	A	3157	3028	28.28
5	A	3151	3021	28.12
6	A	3110	2983	8.47
7	A	3059	2934	28.93
8	A	3055	2930	23.59
9	A	1687	1618	8.63
10	A	1494	1433	5.02
11	A	1488	1427	5.77
12	A	1471	1411	3.88
13	A	1448	1389	1.31
14	A	1390	1333	2.08
15	A	1329	1274	1.56
16	A	1306	1252	1.29
17	A	1281	1229	0.28
18	A	1195	1146	0.38
19	A	1091	1046	3.57
20	A	1046	1003	1.70
21	A	1009	968	19.09
22	A	977	937	1.57
23	A	932	894	36.42
24	A	870	834	1.83
25	A	788	756	2.26
26	A	650	623	10.72
27	A	429	411	0.65
28	A	317	304	0.63
29	A	236	227	0.04
30	A	103	99	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.711	-0.263	-0.303
C2	0.548	0.537	0.307
C3	-0.715	-0.282	0.371
C4	-1.854	0.010	-0.294
H5	-0.681	-1.189	0.990
H6	1.471	-0.567	-1.334
H7	2.637	0.334	-0.324
H8	1.908	-1.176	0.283
H9	0.827	0.862	1.325
H10	0.363	1.449	-0.286
H11	-1.927	0.903	-0.922
H12	-2.735	-0.632	-0.223

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5386	2.5184	3.5760	2.8729	1.1014	1.1015	1.1022	2.1681	2.1791	3.8709	4.4627
C2	1.5386		1.5063	2.5315	2.2261	2.1833	2.1919	2.1879	1.1047	1.1034	2.7879	3.5254
C3	2.5184	1.5063		1.3510	1.0986	2.7873	3.4781	2.7732	2.1441	2.1424	2.1325	2.1351
C4	3.5760	2.5315	1.3510		2.1122	3.5317	4.5029	3.9870	3.2464	2.6435	1.0947	1.0928
H5	2.8729	2.2261	1.0986	2.1122		3.2280	3.8799	2.6846	2.5680	3.1109	3.0964	2.4497
H6	1.1014	2.1833	2.7873	3.5317	3.2280		1.7865	1.7818	3.0873	2.5279	3.7257	4.3511
H7	1.1015	2.1919	3.4781	4.5029	3.8799	1.7865		1.7823	2.5048	2.5327	4.6384	5.4594
H8	1.1022	2.1879	2.7732	3.9870	2.6846	1.7818	1.7823		2.5319	3.0985	4.5264	4.7028
H9	2.1681	1.1047	2.1441	3.2464	2.5680	3.0873	2.5048	2.5319		1.7768	3.5557	4.1624
H10	2.1791	1.1034	2.1424	2.6435	3.1109	2.5279	2.5327	3.0985	1.7768		2.4392	3.7334
H11	3.8709	2.7879	2.1325	1.0947	3.0964	3.7257	4.6384	4.5264	3.5557	2.4392		1.8710
H12	4.4627	3.5254	2.1351	1.0928	2.4497	4.3511	5.4594	4.7028	4.1624	3.7334	1.8710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.596	C1	C2	H9	109.105
C1	C2	H10	110.044	C2	C1	H6	110.492
C2	C1	H7	111.166	C2	C1	H8	110.805
C2	C3	C4	124.653	C2	C3	H5	116.552
C3	C2	H9	109.446	C3	C2	H10	109.387
C3	C4	H11	121.007	C3	C4	H12	121.411
C4	C3	H5	118.779	H6	C1	H7	108.385
H6	C1	H8	107.922	H7	C1	H8	107.957
H9	C2	H10	107.158	H11	C4	H12	117.582

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

using model chemistry: MP2/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: MP2/aug-cc-pVDZ

States and conformations

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