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	hartrees
Energy at 0K	-156.993834
Energy at 298.15K	-157.001851
HF Energy	-156.993834
Nuclear repulsion energy	116.945036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3130	24.17
2	A	3183	3045	4.48
3	A	3163	3026	42.24
4	A	3157	3020	32.91
5	A	3148	3012	28.39
6	A	3098	2964	9.74
7	A	3063	2930	32.06
8	A	3043	2911	30.93
9	A	1747	1671	9.69
10	A	1551	1484	8.62
11	A	1543	1476	8.71
12	A	1530	1463	5.27
13	A	1497	1432	2.33
14	A	1456	1392	5.10
15	A	1381	1321	1.23
16	A	1355	1297	0.55
17	A	1320	1263	0.05
18	A	1237	1184	0.11
19	A	1128	1079	3.83
20	A	1067	1020	2.08
21	A	1052	1006	9.79
22	A	1021	976	5.30
23	A	984	941	62.47
24	A	884	846	2.14
25	A	825	789	4.67
26	A	669	640	11.54
27	A	443	424	0.76
28	A	323	309	0.64
29	A	232	222	0.02
30	A	105	101	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.724	-0.246	-0.294
C2	0.539	0.522	0.307
C3	-0.718	-0.299	0.339
C4	-1.860	0.018	-0.277
H5	-0.658	-1.228	0.908
H6	1.519	-0.525	-1.333
H7	2.637	0.360	-0.277
H8	1.922	-1.167	0.266
H9	0.799	0.831	1.331
H10	0.363	1.443	-0.262
H11	-1.959	0.933	-0.856
H12	-2.737	-0.619	-0.226

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5347	2.5236	3.5939	2.8441	1.0950	1.0952	1.0963	2.1577	2.1695	3.9079	4.4777
C2	1.5347		1.5013	2.5199	2.2039	2.1783	2.1832	2.1832	1.1004	1.0975	2.7864	3.5099
C3	2.5236	1.5013		1.3357	1.0916	2.8017	3.4735	2.7803	2.1356	2.1359	2.1182	2.1213
C4	3.5939	2.5199	1.3357		2.0980	3.5812	4.5095	4.0006	3.2118	2.6399	1.0874	1.0854
H5	2.8441	2.2039	1.0916	2.0980		3.2026	3.8449	2.6602	2.5581	3.0899	3.0783	2.4452
H6	1.0950	2.1783	2.8017	3.5812	3.2026		1.7744	1.7696	3.0743	2.5210	3.8009	4.3987
H7	1.0952	2.1832	3.4735	4.5095	3.8449	1.7744		1.7709	2.4863	2.5188	4.6673	5.4625
H8	1.0963	2.1832	2.7803	4.0006	2.6602	1.7696	1.7709		2.5272	3.0861	4.5535	4.7175
H9	2.1577	1.1004	2.1356	3.2118	2.5581	3.0743	2.4863	2.5272		1.7616	3.5216	4.1269
H10	2.1695	1.0975	2.1359	2.6399	3.0899	2.5210	2.5188	3.0861	1.7616		2.4500	3.7230
H11	3.9079	2.7864	2.1182	1.0874	3.0783	3.8009	4.6673	4.5535	3.5216	2.4500		1.8470
H12	4.4777	3.5099	2.1213	1.0854	2.4452	4.3987	5.4625	4.7175	4.1269	3.7230	1.8470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.446	C1	C2	H9	108.821
C1	C2	H10	109.911	C2	C1	H6	110.752
C2	C1	H7	111.133	C2	C1	H8	111.059
C2	C3	C4	125.202	C2	C3	H5	115.518
C3	C2	H9	109.372	C3	C2	H10	109.570
C3	C4	H11	121.552	C3	C4	H12	122.020
C4	C3	H5	119.275	H6	C1	H7	108.224
H6	C1	H8	107.715	H7	C1	H8	107.820
H9	C2	H10	106.542	H11	C4	H12	116.427

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

using model chemistry: HSEh1PBE/6-31G

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	-0.483
2	C	-0.369
3	C	-0.071
4	C	-0.356
5	H	0.150
6	H	0.170
7	H	0.162
8	H	0.161
9	H	0.171
10	H	0.164
11	H	0.148
12	H	0.152

	x	y	z	Total
	0.350	0.011	0.094	0.362
CHELPG
AIM
ESP

	x	y	z
x	8.119	0.006	1.035
y	0.006	5.452	-0.707
z	1.035	-0.707	4.967

<r²>	102.818
(<r²>)^1/2	10.140

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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