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	hartrees
Energy at 0K	-157.166297
Energy at 298.15K	-157.174223
HF Energy	-157.166297
Nuclear repulsion energy	117.096920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3096	20.45
2	A	3183	3019	5.03
3	A	3164	3001	36.24
4	A	3152	2990	34.69
5	A	3145	2983	34.10
6	A	3107	2947	9.17
7	A	3068	2910	30.17
8	A	3059	2902	30.88
9	A	1765	1674	8.90
10	A	1539	1460	6.64
11	A	1535	1456	5.41
12	A	1516	1438	3.65
13	A	1482	1405	1.83
14	A	1448	1373	2.49
15	A	1374	1303	2.08
16	A	1340	1271	1.48
17	A	1313	1245	0.04
18	A	1219	1157	0.26
19	A	1114	1057	3.49
20	A	1053	998	2.75
21	A	1038	984	8.06
22	A	1003	952	3.33
23	A	946	898	46.18
24	A	875	830	2.00
25	A	810	768	3.23
26	A	655	621	9.05
27	A	440	418	0.78
28	A	314	298	0.58
29	A	230	218	0.03
30	A	93	88	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.720	-0.250	-0.294
C2	0.541	0.525	0.306
C3	-0.719	-0.294	0.342
C4	-1.855	0.016	-0.279
H5	-0.664	-1.219	0.920
H6	1.509	-0.536	-1.330
H7	2.633	0.356	-0.285
H8	1.919	-1.166	0.273
H9	0.799	0.833	1.328
H10	0.366	1.443	-0.267
H11	-1.953	0.926	-0.869
H12	-2.732	-0.623	-0.221

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5335	2.5216	3.5851	2.8456	1.0949	1.0951	1.0961	2.1574	2.1682	3.8993	4.4686
C2	1.5335		1.5035	2.5181	2.2067	2.1770	2.1805	2.1820	1.0985	1.0965	2.7860	3.5084
C3	2.5216	1.5035		1.3312	1.0917	2.7962	3.4717	2.7796	2.1330	2.1372	2.1164	2.1160
C4	3.5851	2.5181	1.3312		2.0933	3.5671	4.5005	3.9932	3.2086	2.6395	1.0888	1.0870
H5	2.8456	2.2067	1.0917	2.0933		3.2012	3.8470	2.6632	2.5533	3.0913	3.0763	2.4365
H6	1.0949	2.1770	2.7962	3.5671	3.2012		1.7747	1.7703	3.0732	2.5206	3.7858	4.3843
H7	1.0951	2.1805	3.4717	4.5005	3.8470	1.7747		1.7712	2.4887	2.5145	4.6578	5.4538
H8	1.0961	2.1820	2.7796	3.9932	2.6632	1.7703	1.7712		2.5232	3.0844	4.5468	4.7089
H9	2.1574	1.0985	2.1330	3.2086	2.5533	3.0732	2.4887	2.5232		1.7623	3.5234	4.1223
H10	2.1682	1.0965	2.1372	2.6395	3.0913	2.5206	2.5145	3.0844	1.7623		2.4508	3.7239
H11	3.8993	2.7860	2.1164	1.0888	3.0763	3.7858	4.6578	4.5468	3.5234	2.4508		1.8507
H12	4.4686	3.5084	2.1160	1.0870	2.4365	4.3843	5.4538	4.7089	4.1223	3.7239	1.8507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.251	C1	C2	H9	108.981
C1	C2	H10	109.942	C2	C1	H6	110.731
C2	C1	H7	110.997	C2	C1	H8	111.059
C2	C3	C4	125.212	C2	C3	H5	115.579
C3	C2	H9	109.130	C3	C2	H10	109.569
C3	C4	H11	121.660	C3	C4	H12	121.779
C4	C3	H5	119.203	H6	C1	H7	108.261
H6	C1	H8	107.797	H7	C1	H8	107.867
H9	C2	H10	106.813	H11	C4	H12	116.561

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

using model chemistry: wB97X-D/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	-0.496
2	C	-0.343
3	C	-0.072
4	C	-0.389
5	H	0.152
6	H	0.171
7	H	0.166
8	H	0.162
9	H	0.167
10	H	0.162
11	H	0.157
12	H	0.163

	x	y	z	Total
	0.321	0.012	0.088	0.333
CHELPG
AIM
ESP

	x	y	z
x	8.136	0.028	1.006
y	0.028	5.520	-0.693
z	1.006	-0.693	5.121

<r²>	102.310
(<r²>)^1/2	10.115

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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