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	hartrees
Energy at 0K	-156.924437
Energy at 298.15K	-156.932363
HF Energy	-156.167910
Nuclear repulsion energy	117.107064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3232	3232
2	A	3145	3145
3	A	3133	3133
4	A	3116	3116
5	A	3110	3110
6	A	3072	3072
7	A	3036	3036
8	A	3029	3029
9	A	1692	1692
10	A	1511	1511
11	A	1504	1504
12	A	1487	1487
13	A	1460	1460
14	A	1412	1412
15	A	1345	1345
16	A	1315	1315
17	A	1293	1293
18	A	1202	1202
19	A	1094	1094
20	A	1040	1040
21	A	1013	1013
22	A	984	984
23	A	921	921
24	A	863	863
25	A	790	790
26	A	646	646
27	A	428	428
28	A	312	312
29	A	231	231
30	A	107	107

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	-1.326
H7	2.628	0.355	-0.292
H8	1.915	-1.160	0.272
H9	0.800	0.834	1.327
H10	0.356	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		1.5334	2.5165	3.5834	2.8450	1.0919	1.0917	1.0928	2.1558	2.1679	3.8856	4.4619
C2	1.5334		1.5028	2.5181	2.2104	2.1737	2.1794	2.1759	1.0953	1.0936	2.7714	3.5045
C3	2.5165	1.5028		1.3386	1.0881	2.7857	3.4657	2.7680	2.1318	2.1311	2.1137	2.1173
C4	3.5834	2.5181	1.3386		2.0959	3.5598	4.4962	3.9888	3.2083	2.6280	1.0846	1.0828
H5	2.8450	2.2104	1.0881	2.0959		3.1909	3.8461	2.6584	2.5607	3.0872	3.0704	2.4353
H6	1.0919	2.1737	2.7857	3.5598	3.1909		1.7705	1.7653	3.0677	2.5175	3.7721	4.3699
H7	1.0917	2.1794	3.4657	4.4962	3.8461	1.7705		1.7673	2.4888	2.5173	4.6402	5.4444
H8	1.0928	2.1759	2.7680	3.9888	2.6584	1.7653	1.7673		2.5167	3.0778	4.5306	4.7008
H9	2.1558	1.0953	2.1318	3.2083	2.5607	3.0677	2.4888	2.5167		1.7599	3.5059	4.1204
H10	2.1679	1.0936	2.1311	2.6280	3.0872	2.5175	2.5173	3.0778	1.7599		2.4255	3.7082
H11	3.8856	2.7714	2.1137	1.0846	3.0704	3.7721	4.6402	4.5306	3.5059	2.4255		1.8510
H12	4.4619	3.5045	2.1173	1.0828	2.4353	4.3699	5.4444	4.7008	4.1204	3.7082	1.8510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.948	C1	C2	H9	109.053
C1	C2	H10	110.096	C2	C1	H6	110.658
C2	C1	H7	111.121	C2	C1	H8	110.783
C2	C3	C4	124.701	C2	C3	H5	116.188
C3	C2	H9	109.267	C3	C2	H10	109.317
C3	C4	H11	121.093	C3	C4	H12	121.596
C4	C3	H5	119.105	H6	C1	H7	108.353
H6	C1	H8	107.808	H7	C1	H8	107.998
H9	C2	H10	107.032	H11	C4	H12	117.311

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

using model chemistry: CCSD(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: CCSD(T)/Def2TZVPP

States and conformations

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