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	hartrees
Energy at 0K	-156.744679
Energy at 298.15K	-156.752673
HF Energy	-156.122790
Nuclear repulsion energy	116.980732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3301	3082	20.11
2	A	3213	3000	4.45
3	A	3199	2987	31.61
4	A	3180	2969	38.24
5	A	3174	2964	38.64
6	A	3134	2927	10.04
7	A	3095	2890	29.63
8	A	3086	2882	31.41
9	A	1740	1625	7.56
10	A	1550	1447	4.90
11	A	1544	1442	5.90
12	A	1532	1431	2.48
13	A	1498	1399	1.32
14	A	1461	1364	2.12
15	A	1388	1296	3.56
16	A	1346	1257	1.15
17	A	1320	1233	0.30
18	A	1231	1150	0.21
19	A	1124	1049	4.40
20	A	1063	993	1.52
21	A	1024	956	20.01
22	A	1010	943	1.38
23	A	928	867	44.29
24	A	882	824	0.94
25	A	809	756	1.87
26	A	652	609	10.86
27	A	437	408	0.52
28	A	321	300	0.61
29	A	238	222	0.05
30	A	109	101	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.725	-0.241	-0.297
C2	0.541	0.518	0.313
C3	-0.717	-0.308	0.336
C4	-1.861	0.025	-0.277
H5	-0.666	-1.245	0.887
H6	1.511	-0.522	-1.330
H7	2.629	0.370	-0.289
H8	1.932	-1.155	0.264
H9	0.796	0.816	1.336
H10	0.358	1.438	-0.249
H11	-1.954	0.948	-0.838
H12	-2.735	-0.612	-0.234

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5331	2.5235	3.5961	2.8504	1.0915	1.0915	1.0922	2.1558	2.1658	3.9037	4.4761
C2	1.5331		1.5053	2.5226	2.2121	2.1727	2.1780	2.1766	1.0953	1.0933	2.7811	3.5087
C3	2.5235	1.5053		1.3407	1.0876	2.7896	3.4707	2.7820	2.1339	2.1320	2.1183	2.1193
C4	3.5961	2.5226	1.3407		2.0968	3.5741	4.5035	4.0094	3.2080	2.6307	1.0839	1.0822
H5	2.8504	2.2121	1.0876	2.0968		3.1895	3.8533	2.6732	2.5667	3.0876	3.0728	2.4372
H6	1.0915	2.1727	2.7896	3.5741	3.1895		1.7691	1.7659	3.0670	2.5174	3.7949	4.3858
H7	1.0915	2.1780	3.4707	4.5035	3.8533	1.7691		1.7662	2.4897	2.5098	4.6513	5.4537
H8	1.0922	2.1766	2.7820	4.0094	2.6732	1.7659	1.7662		2.5154	3.0766	4.5538	4.7253
H9	2.1558	1.0953	2.1339	3.2080	2.5667	3.0670	2.4897	2.5154		1.7576	3.5079	4.1202
H10	2.1658	1.0933	2.1320	2.6307	3.0876	2.5174	2.5098	3.0766	1.7576		2.4351	3.7104
H11	3.9037	2.7811	2.1183	1.0839	3.0728	3.7949	4.6513	4.5538	3.5079	2.4351		1.8461
H12	4.4761	3.5087	2.1193	1.0822	2.4372	4.3858	5.4537	4.7253	4.1202	3.7104	1.8461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.303	C1	C2	H9	109.069
C1	C2	H10	109.966	C2	C1	H6	110.622
C2	C1	H7	111.045	C2	C1	H8	110.888
C2	C3	C4	124.748	C2	C3	H5	116.185
C3	C2	H9	109.268	C3	C2	H10	109.233
C3	C4	H11	121.413	C3	C4	H12	121.665
C4	C3	H5	119.062	H6	C1	H7	108.274
H6	C1	H8	107.935	H7	C1	H8	107.959
H9	C2	H10	106.849	H11	C4	H12	116.922

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

using model chemistry: CCSD/6-31+G**

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/6-31+G**

States and conformations

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