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	hartrees
Energy at 0K	-156.843638
Energy at 298.15K	-156.851580
HF Energy	-156.126082
Nuclear repulsion energy	116.915504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3260	3260
2	A	3175	3175
3	A	3162	3162
4	A	3155	3155
5	A	3148	3148
6	A	3106	3106
7	A	3069	3069
8	A	3058	3058
9	A	1700	1700
10	A	1529	1529
11	A	1520	1520
12	A	1505	1505
13	A	1465	1465
14	A	1427	1427
15	A	1355	1355
16	A	1323	1323
17	A	1301	1301
18	A	1208	1208
19	A	1102	1102
20	A	1046	1046
21	A	1027	1027
22	A	988	988
23	A	933	933
24	A	867	867
25	A	795	795
26	A	648	648
27	A	429	429
28	A	313	313
29	A	233	233
30	A	106	106

Atom	x (Å)	y (Å)	z (Å)
C1	1.720	-0.252	-0.294
C2	0.541	0.531	0.304
C3	-0.716	-0.296	0.346
C4	-1.858	0.015	-0.280
H5	-0.661	-1.218	0.926
H6	1.503	-0.550	-1.324
H7	2.633	0.350	-0.296
H8	1.918	-1.161	0.282
H9	0.803	0.848	1.322
H10	0.361	1.442	-0.277
H11	-1.950	0.924	-0.868
H12	-2.733	-0.623	-0.223

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5366	2.5200	3.5881	2.8451	1.0938	1.0938	1.0947	2.1599	2.1720	3.8969	4.4694
C2	1.5366		1.5056	2.5223	2.2113	2.1784	2.1842	2.1814	1.0976	1.0957	2.7815	3.5113
C3	2.5200	1.5056		1.3388	1.0901	2.7896	3.4716	2.7734	2.1373	2.1376	2.1183	2.1209
C4	3.5881	2.5223	1.3388		2.0993	3.5647	4.5037	3.9945	3.2150	2.6375	1.0865	1.0847
H5	2.8451	2.2113	1.0901	2.0993		3.1929	3.8482	2.6589	2.5627	3.0928	3.0772	2.4429
H6	1.0938	2.1784	2.7896	3.5647	3.1929		1.7732	1.7677	3.0737	2.5239	3.7828	4.3777
H7	1.0938	2.1842	3.4716	4.5037	3.8482	1.7732		1.7696	2.4938	2.5213	4.6547	5.4545
H8	1.0947	2.1814	2.7734	3.9945	2.6589	1.7677	1.7696		2.5225	3.0843	4.5426	4.7092
H9	2.1599	1.0976	2.1373	3.2150	2.5627	3.0737	2.4938	2.5225		1.7618	3.5184	4.1292
H10	2.1720	1.0957	2.1376	2.6375	3.0928	2.5239	2.5213	3.0843	1.7618		2.4409	3.7198
H11	3.8969	2.7815	2.1183	1.0865	3.0772	3.7828	4.6547	4.5426	3.5184	2.4409		1.8498
H12	4.4694	3.5113	2.1209	1.0847	2.4429	4.3777	5.4545	4.7092	4.1292	3.7198	1.8498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.850	C1	C2	H9	109.018
C1	C2	H10	110.074	C2	C1	H6	110.694
C2	C1	H7	111.156	C2	C1	H8	110.878
C2	C3	C4	124.827	C2	C3	H5	115.913
C3	C2	H9	109.368	C3	C2	H10	109.512
C3	C4	H11	121.372	C3	C4	H12	121.771
C4	C3	H5	119.255	H6	C1	H7	108.310
H6	C1	H8	107.755	H7	C1	H8	107.920
H9	C2	H10	106.887	H11	C4	H12	116.857

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

using model chemistry: CCSD(T)/6-31G(2df,p)

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(2df,p)

States and conformations

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