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	hartrees
Energy at 0K	-156.924837
Energy at 298.15K	-156.932751
HF Energy	-156.167888
Nuclear repulsion energy	117.098085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3231	3231
2	A	3144	3144
3	A	3133	3133
4	A	3115	3115
5	A	3109	3109
6	A	3071	3071
7	A	3035	3035
8	A	3028	3028
9	A	1690	1690
10	A	1511	1511
11	A	1503	1503
12	A	1486	1486
13	A	1460	1460
14	A	1412	1412
15	A	1344	1344
16	A	1314	1314
17	A	1292	1292
18	A	1201	1201
19	A	1094	1094
20	A	1039	1039
21	A	1012	1012
22	A	983	983
23	A	920	920
24	A	863	863
25	A	790	790
26	A	645	645
27	A	427	427
28	A	311	311
29	A	228	228
30	A	104	104

Atom	x (Å)	y (Å)	z (Å)
C1	1.718	-0.248	-0.296
C2	0.540	0.526	0.308
C3	-0.715	-0.300	0.344
C4	-1.855	0.019	-0.280
H5	-0.664	-1.226	0.913
H6	1.502	-0.537	-1.327
H7	2.629	0.355	-0.292
H8	1.915	-1.160	0.272
H9	0.800	0.834	1.327
H10	0.357	1.439	-0.266
H11	-1.941	0.933	-0.858
H12	-2.728	-0.620	-0.230

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5335	2.5166	3.5838	2.8451	1.0920	1.0918	1.0928	2.1559	2.1680	3.8858	4.4622
C2	1.5335		1.5029	2.5184	2.2104	2.1738	2.1795	2.1760	1.0953	1.0937	2.7714	3.5048
C3	2.5166	1.5029		1.3389	1.0881	2.7859	3.4658	2.7681	2.1319	2.1313	2.1138	2.1176
C4	3.5838	2.5184	1.3389		2.0962	3.5601	4.4966	3.9891	3.2087	2.6282	1.0846	1.0828
H5	2.8451	2.2104	1.0881	2.0962		3.1910	3.8462	2.6584	2.5608	3.0874	3.0706	2.4356
H6	1.0920	2.1738	2.7859	3.5601	3.1910		1.7707	1.7654	3.0678	2.5177	3.7722	4.3701
H7	1.0918	2.1795	3.4658	4.4966	3.8462	1.7707		1.7674	2.4888	2.5175	4.6403	5.4448
H8	1.0928	2.1760	2.7681	3.9891	2.6584	1.7654	1.7674		2.5167	3.0780	4.5307	4.7010
H9	2.1559	1.0953	2.1319	3.2087	2.5608	3.0678	2.4888	2.5167		1.7600	3.5060	4.1208
H10	2.1680	1.0937	2.1313	2.6282	3.0874	2.5177	2.5175	3.0780	1.7600		2.4255	3.7085
H11	3.8858	2.7714	2.1138	1.0846	3.0706	3.7722	4.6403	4.5307	3.5060	2.4255		1.8512
H12	4.4622	3.5048	2.1176	1.0828	2.4356	4.3701	5.4448	4.7010	4.1208	3.7085	1.8512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.947	C1	C2	H9	109.052
C1	C2	H10	110.095	C2	C1	H6	110.657
C2	C1	H7	111.118	C2	C1	H8	110.782
C2	C3	C4	124.701	C2	C3	H5	116.188
C3	C2	H9	109.268	C3	C2	H10	109.316
C3	C4	H11	121.078	C3	C4	H12	121.594
C4	C3	H5	119.104	H6	C1	H7	108.356
H6	C1	H8	107.807	H7	C1	H8	108.002
H9	C2	H10	107.034	H11	C4	H12	117.328

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

using model chemistry: QCISD(T)/Def2TZVPP

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: QCISD(T)/Def2TZVPP

States and conformations

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