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	hartrees
Energy at 0K	-156.689516
Energy at 298.15K	-156.697462
HF Energy	-156.104195
Nuclear repulsion energy	116.625124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3236	3113
2	A	3154	3035
3	A	3135	3016
4	A	3130	3012
5	A	3123	3004
6	A	3075	2959
7	A	3049	2933
8	A	3031	2916
9	A	1716	1651
10	A	1549	1490
11	A	1542	1483
12	A	1530	1472
13	A	1483	1427
14	A	1454	1398
15	A	1377	1325
16	A	1335	1285
17	A	1315	1265
18	A	1224	1178
19	A	1116	1074
20	A	1058	1018
21	A	1010	972
22	A	1003	965
23	A	906	872
24	A	876	843
25	A	806	775
26	A	645	620
27	A	434	418
28	A	321	308
29	A	239	230
30	A	106	102

Atom	x (Å)	y (Å)	z (Å)
C1	1.724	-0.245	-0.299
C2	0.543	0.521	0.314
C3	-0.717	-0.304	0.343
C4	-1.862	0.022	-0.280
H5	-0.664	-1.240	0.908
H6	1.507	-0.523	-1.339
H7	2.639	0.364	-0.290
H8	1.927	-1.168	0.261
H9	0.803	0.827	1.341
H10	0.361	1.446	-0.254
H11	-1.956	0.944	-0.856
H12	-2.744	-0.616	-0.234

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5358	2.5255	3.5968	2.8560	1.0980	1.0984	1.0990	2.1649	2.1732	3.9079	4.4846
C2	1.5358		1.5070	2.5276	2.2171	2.1801	2.1865	2.1844	1.1024	1.1006	2.7920	3.5215
C3	2.5255	1.5070		1.3437	1.0951	2.7972	3.4799	2.7827	2.1417	2.1405	2.1285	2.1304
C4	3.5968	2.5276	1.3437		2.1075	3.5739	4.5142	4.0083	3.2218	2.6402	1.0912	1.0895
H5	2.8560	2.2171	1.0951	2.1075		3.2065	3.8626	2.6716	2.5716	3.1016	3.0910	2.4538
H6	1.0980	2.1801	2.7972	3.5739	3.2065		1.7800	1.7756	3.0820	2.5242	3.7923	4.3936
H7	1.0984	2.1865	3.4799	4.5142	3.8626	1.7800		1.7770	2.4984	2.5228	4.6662	5.4718
H8	1.0990	2.1844	2.7827	4.0083	2.6716	1.7756	1.7770		2.5313	3.0910	4.5593	4.7293
H9	2.1649	1.1024	2.1417	3.2218	2.5716	3.0820	2.4984	2.5313		1.7672	3.5292	4.1408
H10	2.1732	1.1006	2.1405	2.6402	3.1016	2.5242	2.5228	3.0910	1.7672		2.4460	3.7274
H11	3.9079	2.7920	2.1285	1.0912	3.0910	3.7923	4.6662	4.5593	3.5292	2.4460		1.8551
H12	4.4846	3.5215	2.1304	1.0895	2.4538	4.3936	5.4718	4.7293	4.1408	3.7274	1.8551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.189	C1	C2	H9	109.186
C1	C2	H10	109.936	C2	C1	H6	110.630
C2	C1	H7	111.125	C2	C1	H8	110.918
C2	C3	C4	124.814	C2	C3	H5	115.964
C3	C2	H9	109.341	C3	C2	H10	109.355
C3	C4	H11	121.545	C3	C4	H12	121.873
C4	C3	H5	119.217	H6	C1	H7	108.274
H6	C1	H8	107.833	H7	C1	H8	107.936
H9	C2	H10	106.677	H11	C4	H12	116.582

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

using model chemistry: CCSD(T)/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: CCSD(T)/6-31G*

States and conformations

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