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	hartrees
Energy at 0K	-156.689742
Energy at 298.15K	-156.697730
HF Energy	-156.104868
Nuclear repulsion energy	116.914605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3092	20.65
2	A	3176	3017	4.83
3	A	3158	2999	33.68
4	A	3149	2991	33.30
5	A	3142	2984	30.38
6	A	3098	2942	11.17
7	A	3068	2914	25.34
8	A	3054	2901	28.50
9	A	1751	1663	4.68
10	A	1558	1480	5.05
11	A	1550	1472	5.50
12	A	1540	1462	2.17
13	A	1496	1421	1.90
14	A	1465	1392	2.18
15	A	1391	1322	2.24
16	A	1349	1281	1.15
17	A	1326	1259	0.05
18	A	1235	1173	0.20
19	A	1128	1071	3.49
20	A	1068	1014	1.23
21	A	1030	978	13.84
22	A	1013	963	2.35
23	A	936	889	37.32
24	A	885	841	1.12
25	A	813	772	2.36
26	A	657	624	8.08
27	A	439	417	0.63
28	A	325	309	0.45
29	A	241	229	0.03
30	A	105	100	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.720	-0.246	-0.298
C2	0.542	0.521	0.312
C3	-0.718	-0.301	0.342
C4	-1.856	0.021	-0.279
H5	-0.666	-1.233	0.911
H6	1.503	-0.528	-1.334
H7	2.633	0.362	-0.292
H8	1.925	-1.165	0.265
H9	0.801	0.826	1.337
H10	0.362	1.444	-0.255
H11	-1.952	0.938	-0.859
H12	-2.737	-0.615	-0.232

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5324	2.5211	3.5869	2.8514	1.0962	1.0965	1.0972	2.1600	2.1686	3.8988	4.4734
C2	1.5324		1.5044	2.5203	2.2122	2.1761	2.1823	2.1807	1.1003	1.0985	2.7865	3.5128
C3	2.5211	1.5044		1.3367	1.0930	2.7913	3.4739	2.7806	2.1375	2.1372	2.1218	2.1228
C4	3.5869	2.5203	1.3367		2.0992	3.5638	4.5024	3.9998	3.2131	2.6354	1.0892	1.0877
H5	2.8514	2.2122	1.0930	2.0992		3.2001	3.8568	2.6704	2.5643	3.0956	3.0823	2.4448
H6	1.0962	2.1761	2.7913	3.5638	3.2001		1.7768	1.7726	3.0761	2.5214	3.7829	4.3820
H7	1.0965	2.1823	3.4739	4.5024	3.8568	1.7768		1.7735	2.4946	2.5159	4.6553	5.4588
H8	1.0972	2.1807	2.7806	3.9998	2.6704	1.7726	1.7735		2.5246	3.0854	4.5510	4.7202
H9	2.1600	1.1003	2.1375	3.2131	2.5643	3.0761	2.4946	2.5246		1.7634	3.5235	4.1304
H10	2.1686	1.0985	2.1372	2.6354	3.0956	2.5214	2.5159	3.0854	1.7634		2.4438	3.7208
H11	3.8988	2.7865	2.1218	1.0892	3.0823	3.7829	4.6553	4.5510	3.5235	2.4438		1.8505
H12	4.4734	3.5128	2.1228	1.0877	2.4448	4.3820	5.4588	4.7202	4.1304	3.7208	1.8505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.230	C1	C2	H9	109.155
C1	C2	H10	109.937	C2	C1	H6	110.655
C2	C1	H7	111.133	C2	C1	H8	110.964
C2	C3	C4	124.913	C2	C3	H5	115.889
C3	C2	H9	109.314	C3	C2	H10	109.395
C3	C4	H11	121.666	C3	C4	H12	121.897
C4	C3	H5	119.193	H6	C1	H7	108.246
H6	C1	H8	107.828	H7	C1	H8	107.885
H9	C2	H10	106.650	H11	C4	H12	116.437

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

using model chemistry: CCSD=FULL/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=FULL/6-31G*

States and conformations

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