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	hartrees
Energy at 0K	-156.104038
Energy at 298.15K	-156.112058
HF Energy	-155.980082
Nuclear repulsion energy	116.774857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	3253	19.36
2	A	3174	3174	3.60
3	A	3162	3162	29.98
4	A	3151	3151	25.91
5	A	3141	3141	28.24
6	A	3106	3106	5.25
7	A	3075	3075	23.22
8	A	3066	3066	21.80
9	A	1713	1713	6.19
10	A	1591	1591	5.32
11	A	1586	1586	6.83
12	A	1565	1565	4.55
13	A	1525	1525	1.47
14	A	1475	1475	3.14
15	A	1390	1390	1.28
16	A	1374	1374	0.52
17	A	1346	1346	0.04
18	A	1239	1239	0.07
19	A	1136	1136	4.11
20	A	1057	1057	13.05
21	A	1046	1046	4.67
22	A	1004	1004	1.06
23	A	973	973	50.21
24	A	864	864	1.48
25	A	827	827	4.29
26	A	667	667	11.27
27	A	445	445	0.64
28	A	332	332	0.77
29	A	234	234	0.02
30	A	103	103	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.713	-0.287	-0.290
C2	0.545	0.562	0.280
C3	-0.724	-0.255	0.389
C4	-1.844	-0.013	-0.296
H5	-0.678	-1.106	1.065
H6	1.463	-0.642	-1.292
H7	2.631	0.304	-0.344
H8	1.899	-1.157	0.347
H9	0.827	0.939	1.270
H10	0.368	1.427	-0.367
H11	-1.920	0.826	-0.980
H12	-2.724	-0.637	-0.198

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5513	2.5298	3.5673	2.8672	1.0929	1.0937	1.0941	2.1723	2.1797	3.8615	4.4515
C2	1.5513		1.5132	2.5239	2.2119	2.1823	2.1927	2.1886	1.0967	1.0950	2.7810	3.5147
C3	2.5298	1.5132		1.3346	1.0881	2.7856	3.4800	2.7744	2.1466	2.1434	2.1146	2.1187
C4	3.5673	2.5239	1.3346		2.0992	3.5108	4.4870	3.9665	3.2392	2.6408	1.0853	1.0836
H5	2.8672	2.2119	1.0881	2.0992		3.2181	3.8633	2.6756	2.5468	3.0922	3.0753	2.4495
H6	1.0929	2.1823	2.7856	3.5108	3.2181		1.7775	1.7729	3.0774	2.5174	3.7008	4.3277
H7	1.0937	2.1927	3.4800	4.4870	3.8633	1.7775		1.7744	2.5031	2.5267	4.6251	5.4396
H8	1.0941	2.1886	2.7744	3.9665	2.6756	1.7729	1.7744		2.5283	3.0872	4.5031	4.6839
H9	2.1723	1.0967	2.1466	3.2392	2.5468	3.0774	2.5031	2.5283		1.7690	3.5528	4.1531
H10	2.1797	1.0950	2.1434	2.6408	3.0922	2.5174	2.5267	3.0872	1.7690		2.4441	3.7222
H11	3.8615	2.7810	2.1146	1.0853	3.0753	3.7008	4.6251	4.5031	3.5528	2.4441		1.8443
H12	4.4515	3.5147	2.1187	1.0836	2.4495	4.3277	5.4396	4.6839	4.1531	3.7222	1.8443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.274	C1	C2	H9	109.033
C1	C2	H10	109.709	C2	C1	H6	110.031
C2	C1	H7	110.808	C2	C1	H8	110.456
C2	C3	C4	124.698	C2	C3	H5	115.521
C3	C2	H9	109.636	C3	C2	H10	109.481
C3	C4	H11	121.477	C3	C4	H12	122.026
C4	C3	H5	119.765	H6	C1	H7	108.763
H6	C1	H8	108.320	H7	C1	H8	108.397
H9	C2	H10	107.633	H11	C4	H12	116.496

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

using model chemistry: B2PLYP=FULL/3-21G*

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: B2PLYP=FULL/3-21G*

States and conformations

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