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	hartrees
Energy at 0K	-156.104040
Energy at 298.15K
HF Energy	-155.980085
Nuclear repulsion energy	116.773563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	3252	19.36
2	A	3173	3173	3.57
3	A	3162	3162	30.12
4	A	3151	3151	25.80
5	A	3141	3141	28.15
6	A	3106	3106	5.33
7	A	3075	3075	23.23
8	A	3066	3066	21.77
9	A	1713	1713	6.19
10	A	1591	1591	5.24
11	A	1586	1586	6.83
12	A	1564	1564	4.59
13	A	1525	1525	1.49
14	A	1476	1476	3.16
15	A	1391	1391	1.30
16	A	1375	1375	0.51
17	A	1346	1346	0.04
18	A	1239	1239	0.07
19	A	1136	1136	4.12
20	A	1057	1057	12.73
21	A	1047	1047	4.68
22	A	1004	1004	1.05
23	A	972	972	50.62
24	A	864	864	1.41
25	A	827	827	4.34
26	A	667	667	11.19
27	A	444	444	0.65
28	A	332	332	0.76
29	A	237	237	0.02
30	A	102	102	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.713	-0.286	-0.290
C2	0.545	0.561	0.280
C3	-0.724	-0.256	0.388
C4	-1.845	-0.012	-0.295
H5	-0.677	-1.108	1.062
H6	1.463	-0.641	-1.293
H7	2.631	0.305	-0.344
H8	1.900	-1.157	0.346
H9	0.826	0.937	1.272
H10	0.369	1.428	-0.365
H11	-1.921	0.829	-0.978
H12	-2.724	-0.637	-0.198

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5511	2.5296	3.5680	2.8663	1.0929	1.0937	1.0941	2.1721	2.1797	3.8630	4.4520
C2	1.5511		1.5132	2.5241	2.2118	2.1821	2.1926	2.1886	1.0967	1.0951	2.7816	3.5148
C3	2.5296	1.5132		1.3346	1.0881	2.7851	3.4799	2.7747	2.1465	2.1436	2.1147	2.1186
C4	3.5680	2.5241	1.3346		2.0991	3.5116	4.4874	3.9677	3.2388	2.6414	1.0853	1.0836
H5	2.8663	2.2118	1.0881	2.0991		3.2163	3.8629	2.6751	2.5470	3.0924	3.0754	2.4492
H6	1.0929	2.1821	2.7851	3.5116	3.2163		1.7775	1.7729	3.0773	2.5178	3.7031	4.3282
H7	1.0937	2.1926	3.4799	4.4874	3.8629	1.7775		1.7744	2.5033	2.5261	4.6262	5.4399
H8	1.0941	2.1886	2.7747	3.9677	2.6751	1.7729	1.7744		2.5278	3.0872	4.5049	4.6849
H9	2.1721	1.0967	2.1465	3.2388	2.5470	3.0773	2.5033	2.5278		1.7689	3.5526	4.1526
H10	2.1797	1.0951	2.1436	2.6414	3.0924	2.5178	2.5261	3.0872	1.7689		2.4451	3.7228
H11	3.8630	2.7816	2.1147	1.0853	3.0754	3.7031	4.6262	4.5049	3.5526	2.4451		1.8442
H12	4.4520	3.5148	2.1186	1.0836	2.4492	4.3282	5.4399	4.6849	4.1526	3.7228	1.8442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.272	C1	C2	H9	109.030
C1	C2	H10	109.714	C2	C1	H6	110.029
C2	C1	H7	110.807	C2	C1	H8	110.463
C2	C3	C4	124.717	C2	C3	H5	115.513
C3	C2	H9	109.628	C3	C2	H10	109.497
C3	C4	H11	121.491	C3	C4	H12	122.017
C4	C3	H5	119.754	H6	C1	H7	108.761
H6	C1	H8	108.320	H7	C1	H8	108.395
H9	C2	H10	107.624	H11	C4	H12	116.492

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

using model chemistry: B2PLYP=FULLultrafine/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=FULLultrafine/3-21G

States and conformations

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