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	hartrees
Energy at 0K	-157.081544
Energy at 298.15K	-157.089505
HF Energy	-157.081544
Nuclear repulsion energy	117.561508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3228	14.29
2	A	3143	3143	3.15
3	A	3129	3129	30.12
4	A	3120	3120	27.46
5	A	3113	3113	27.00
6	A	3071	3071	6.82
7	A	3041	3041	28.93
8	A	3024	3024	21.44
9	A	1721	1721	15.80
10	A	1500	1500	7.04
11	A	1491	1491	7.55
12	A	1476	1476	4.95
13	A	1450	1450	2.44
14	A	1401	1401	2.93
15	A	1340	1340	1.33
16	A	1315	1315	0.87
17	A	1286	1286	0.14
18	A	1201	1201	0.45
19	A	1094	1094	4.28
20	A	1045	1045	4.90
21	A	1032	1032	8.21
22	A	983	983	2.68
23	A	952	952	47.84
24	A	868	868	2.57
25	A	793	793	3.44
26	A	659	659	11.19
27	A	433	433	0.81
28	A	314	314	0.57
29	A	231	231	0.03
30	A	108	108	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.714	-0.245	-0.293
C2	0.537	0.519	0.306
C3	-0.715	-0.294	0.338
C4	-1.847	0.018	-0.277
H5	-0.664	-1.220	0.908
H6	1.511	-0.521	-1.329
H7	2.625	0.355	-0.273
H8	1.909	-1.165	0.263
H9	0.793	0.821	1.328
H10	0.359	1.439	-0.257
H11	-1.942	0.928	-0.859
H12	-2.720	-0.621	-0.222

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5262	2.5100	3.5704	2.8365	1.0913	1.0914	1.0923	2.1475	2.1621	3.8812	4.4504
C2	1.5262		1.4932	2.5046	2.1977	2.1696	2.1733	2.1734	1.0959	1.0933	2.7693	3.4908
C3	2.5100	1.4932		1.3254	1.0889	2.7909	3.4569	2.7662	2.1207	2.1244	2.1057	2.1074
C4	3.5704	2.5046	1.3254		2.0828	3.5603	4.4845	3.9748	3.1923	2.6245	1.0851	1.0831
H5	2.8365	2.1977	1.0889	2.0828		3.1978	3.8330	2.6532	2.5424	3.0787	3.0620	2.4222
H6	1.0913	2.1696	2.7909	3.5603	3.1978		1.7674	1.7627	3.0623	2.5141	3.7747	4.3751
H7	1.0914	2.1733	3.4569	4.4845	3.8330	1.7674		1.7637	2.4770	2.5119	4.6400	5.4337
H8	1.0923	2.1734	2.7662	3.9748	2.6532	1.7627	1.7637		2.5149	3.0752	4.5249	4.6865
H9	2.1475	1.0959	2.1207	3.1923	2.5424	3.0623	2.4770	2.5149		1.7562	3.5038	4.1017
H10	2.1621	1.0933	2.1244	2.6245	3.0787	2.5141	2.5119	3.0752	1.7562		2.4329	3.7050
H11	3.8812	2.7693	2.1057	1.0851	3.0620	3.7747	4.6400	4.5249	3.5038	2.4329		1.8469
H12	4.4504	3.4908	2.1074	1.0831	2.4222	4.3751	5.4337	4.6865	4.1017	3.7050	1.8469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.460	C1	C2	H9	108.862
C1	C2	H10	110.162	C2	C1	H6	110.872
C2	C1	H7	111.161	C2	C1	H8	111.119
C2	C3	C4	125.291	C2	C3	H5	115.787
C3	C2	H9	109.023	C3	C2	H10	109.475
C3	C4	H11	121.424	C3	C4	H12	121.758
C4	C3	H5	118.916	H6	C1	H7	108.143
H6	C1	H8	107.659	H7	C1	H8	107.736
H9	C2	H10	106.683	H11	C4	H12	116.818

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	C	-0.501
2	C	-0.162
3	C	0.200
4	C	-0.518
5	H	0.101
6	H	0.140
7	H	0.123
8	H	0.140
9	H	0.131
10	H	0.104
11	H	0.114
12	H	0.128

	x	y	z	Total
	0.416	0.066	0.101	0.433
CHELPG
AIM
ESP

	x	y	z
x	9.706	-0.174	0.616
y	-0.174	6.849	-0.202
z	0.616	-0.202	6.738

<r²>	102.169
(<r²>)^1/2	10.108

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

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