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	hartrees
Energy at 0K	-157.096997
Energy at 298.15K	-157.104978
HF Energy	-156.879596
Nuclear repulsion energy	117.128721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3242	19.48
2	A	3155	3155	4.13
3	A	3143	3143	34.86
4	A	3129	3129	35.96
5	A	3123	3123	35.54
6	A	3083	3083	8.85
7	A	3051	3051	31.05
8	A	3039	3039	28.81
9	A	1707	1707	9.07
10	A	1522	1522	5.61
11	A	1514	1514	6.78
12	A	1498	1498	3.64
13	A	1464	1464	2.25
14	A	1423	1423	2.37
15	A	1357	1357	2.12
16	A	1324	1324	1.07
17	A	1302	1302	0.10
18	A	1209	1209	0.26
19	A	1104	1104	3.78
20	A	1042	1042	4.79
21	A	1030	1030	11.45
22	A	994	994	2.41
23	A	935	935	41.75
24	A	868	868	1.72
25	A	803	803	2.72
26	A	656	656	10.37
27	A	435	435	0.69
28	A	319	319	0.56
29	A	235	235	0.03
30	A	109	109	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.719	-0.250	-0.297
C2	0.540	0.523	0.309
C3	-0.720	-0.292	0.348
C4	-1.852	0.016	-0.284
H5	-0.676	-1.210	0.932
H6	1.505	-0.535	-1.329
H7	2.630	0.354	-0.291
H8	1.920	-1.164	0.268
H9	0.802	0.830	1.328
H10	0.362	1.440	-0.261
H11	-1.938	0.920	-0.879
H12	-2.728	-0.619	-0.225

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5345	2.5235	3.5819	2.8580	1.0921	1.0923	1.0931	2.1558	2.1673	3.8840	4.4631
C2	1.5345		1.5016	2.5165	2.2070	2.1754	2.1804	2.1799	1.0962	1.0939	2.7767	3.5027
C3	2.5235	1.5016		1.3330	1.0888	2.7965	3.4707	2.7813	2.1298	2.1314	2.1115	2.1133
C4	3.5819	2.5165	1.3330		2.0900	3.5593	4.4948	3.9913	3.2102	2.6327	1.0851	1.0832
H5	2.8580	2.2070	1.0888	2.0900		3.2127	3.8558	2.6797	2.5496	3.0859	3.0677	2.4291
H6	1.0921	2.1754	2.7965	3.5593	3.2127		1.7700	1.7656	3.0687	2.5189	3.7649	4.3750
H7	1.0923	2.1804	3.4707	4.4948	3.8558	1.7700		1.7665	2.4877	2.5139	4.6401	5.4454
H8	1.0931	2.1799	2.7813	3.9913	2.6797	1.7656	1.7665		2.5197	3.0798	4.5326	4.7056
H9	2.1558	1.0962	2.1298	3.2102	2.5496	3.0687	2.4877	2.5197		1.7584	3.5196	4.1194
H10	2.1673	1.0939	2.1314	2.6327	3.0859	2.5189	2.5139	3.0798	1.7584		2.4381	3.7132
H11	3.8840	2.7767	2.1115	1.0851	3.0677	3.7649	4.6401	4.5326	3.5196	2.4381		1.8489
H12	4.4631	3.5027	2.1133	1.0832	2.4291	4.3750	5.4454	4.7056	4.1194	3.7132	1.8489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.438	C1	C2	H9	108.924
C1	C2	H10	109.957	C2	C1	H6	110.705
C2	C1	H7	111.089	C2	C1	H8	111.006
C2	C3	C4	125.083	C2	C3	H5	115.946
C3	C2	H9	109.147	C3	C2	H10	109.404
C3	C4	H11	121.327	C3	C4	H12	121.660
C4	C3	H5	118.965	H6	C1	H7	108.249
H6	C1	H8	107.799	H7	C1	H8	107.863
H9	C2	H10	106.807	H11	C4	H12	117.012

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

using model chemistry: B2PLYP=FULL/6-311G**

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/6-311G**

States and conformations

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