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	hartrees
Energy at 0K	-157.223980
Energy at 298.15K	-157.231914
HF Energy	-157.223980
Nuclear repulsion energy	117.543699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3098	16.33
2	A	3156	3017	3.51
3	A	3143	3005	31.58
4	A	3129	2991	32.61
5	A	3124	2986	33.22
6	A	3089	2953	6.28
7	A	3050	2916	29.96
8	A	3045	2911	25.75
9	A	1739	1662	13.42
10	A	1509	1443	7.62
11	A	1505	1438	5.25
12	A	1486	1421	4.58
13	A	1460	1396	2.73
14	A	1422	1359	2.85
15	A	1357	1297	1.29
16	A	1331	1272	0.89
17	A	1299	1242	0.07
18	A	1208	1155	0.37
19	A	1106	1057	3.98
20	A	1044	998	4.10
21	A	1033	988	6.21
22	A	996	952	2.96
23	A	951	909	48.60
24	A	868	830	2.44
25	A	805	769	3.32
26	A	654	626	10.42
27	A	440	420	0.81
28	A	312	298	0.67
29	A	221	211	0.03
30	A	89	85	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.714	-0.249	-0.292
C2	0.538	0.524	0.303
C3	-0.717	-0.292	0.340
C4	-1.846	0.016	-0.278
H5	-0.663	-1.213	0.915
H6	1.508	-0.533	-1.324
H7	2.624	0.351	-0.278
H8	1.908	-1.163	0.272
H9	0.792	0.831	1.322
H10	0.362	1.438	-0.268
H11	-1.942	0.922	-0.865
H12	-2.718	-0.623	-0.219

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5289	2.5130	3.5707	2.8355	1.0901	1.0901	1.0911	2.1497	2.1621	3.8823	4.4488
C2	1.5289		1.4980	2.5062	2.1992	2.1694	2.1726	2.1738	1.0934	1.0915	2.7704	3.4915
C3	2.5130	1.4980		1.3234	1.0870	2.7889	3.4585	2.7666	2.1218	2.1280	2.1042	2.1036
C4	3.5707	2.5062	1.3234		2.0815	3.5560	4.4829	3.9732	3.1911	2.6269	1.0841	1.0822
H5	2.8355	2.1992	1.0870	2.0815		3.1922	3.8312	2.6507	2.5417	3.0788	3.0600	2.4200
H6	1.0901	2.1694	2.7889	3.5560	3.1922		1.7666	1.7625	3.0612	2.5115	3.7719	4.3687
H7	1.0901	2.1726	3.4585	4.4829	3.8312	1.7666		1.7634	2.4792	2.5089	4.6390	5.4305
H8	1.0911	2.1738	2.7666	3.9732	2.6507	1.7625	1.7634		2.5142	3.0731	4.5237	4.6831
H9	2.1497	1.0934	2.1218	3.1911	2.5417	3.0612	2.4792	2.5142		1.7553	3.5025	4.0996
H10	2.1621	1.0915	2.1280	2.6269	3.0788	2.5115	2.5089	3.0731	1.7553		2.4361	3.7064
H11	3.8823	2.7704	2.1042	1.0841	3.0600	3.7719	4.6390	4.5237	3.5025	2.4361		1.8454
H12	4.4488	3.4915	2.1036	1.0822	2.4200	4.3687	5.4305	4.6831	4.0996	3.7064	1.8454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.239	C1	C2	H9	108.998
C1	C2	H10	110.075	C2	C1	H6	110.738
C2	C1	H7	110.997	C2	C1	H8	111.028
C2	C3	C4	125.206	C2	C3	H5	115.678
C3	C2	H9	108.934	C3	C2	H10	109.532
C3	C4	H11	121.536	C3	C4	H12	121.638
C4	C3	H5	119.109	H6	C1	H7	108.254
H6	C1	H8	107.806	H7	C1	H8	107.889
H9	C2	H10	106.909	H11	C4	H12	116.826

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.266
2	C	-0.128
3	C	-0.098
4	C	-0.299
5	H	0.124
6	H	0.091
7	H	0.090
8	H	0.084
9	H	0.091
10	H	0.086
11	H	0.112
12	H	0.113

	x	y	z	Total
	0.384	0.051	0.099	0.400
CHELPG
AIM
ESP

	x	y	z
x	9.191	-0.110	0.804
y	-0.110	6.410	-0.439
z	0.804	-0.439	6.151

<r²>	102.048
(<r²>)^1/2	10.102

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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