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	hartrees
Energy at 0K	-156.998682
Energy at 298.15K	-157.006510
HF Energy	-156.998682
Nuclear repulsion energy	116.521724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3131	16.12
2	A	3078	3046	3.99
3	A	3061	3030	30.47
4	A	3059	3028	36.71
5	A	3052	3020	14.74
6	A	3002	2971	9.37
7	A	2976	2945	28.11
8	A	2949	2919	23.97
9	A	1670	1653	9.69
10	A	1458	1443	3.73
11	A	1447	1432	4.98
12	A	1427	1413	3.44
13	A	1405	1391	1.22
14	A	1353	1339	0.82
15	A	1295	1282	1.94
16	A	1274	1261	2.86
17	A	1246	1233	0.08
18	A	1163	1151	0.42
19	A	1056	1045	2.62
20	A	1015	1004	3.45
21	A	1001	991	6.73
22	A	950	941	2.95
23	A	898	889	31.17
24	A	843	834	2.50
25	A	769	761	3.22
26	A	636	630	7.33
27	A	419	415	0.84
28	A	301	298	0.38
29	A	227	224	0.03
30	A	107	106	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.730	-0.247	-0.294
C2	0.540	0.523	0.306
C3	-0.720	-0.296	0.339
C4	-1.866	0.016	-0.277
H5	-0.659	-1.233	0.911
H6	1.529	-0.529	-1.340
H7	2.649	0.361	-0.273
H8	1.928	-1.174	0.269
H9	0.801	0.832	1.337
H10	0.363	1.452	-0.264
H11	-1.969	0.937	-0.860
H12	-2.748	-0.627	-0.221

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5391	2.5306	3.6060	2.8515	1.1018	1.1018	1.1029	2.1645	2.1810	3.9246	4.4945
C2	1.5391		1.5032	2.5272	2.2106	2.1893	2.1928	2.1931	1.1072	1.1041	2.7974	3.5230
C3	2.5306	1.5032		1.3383	1.0991	2.8153	3.4861	2.7905	2.1408	2.1427	2.1258	2.1298
C4	3.6060	2.5272	1.3383		2.1043	3.5990	4.5282	4.0141	3.2225	2.6513	1.0950	1.0929
H5	2.8515	2.2106	1.0991	2.1043		3.2165	3.8579	2.6662	2.5645	3.1035	3.0921	2.4518
H6	1.1018	2.1893	2.8153	3.5990	3.2165		1.7848	1.7786	3.0895	2.5382	3.8223	4.4213
H7	1.1018	2.1928	3.4861	4.5282	3.8579	1.7848		1.7807	2.4951	2.5331	4.6901	5.4866
H8	1.1029	2.1931	2.7905	4.0141	2.6662	1.7786	1.7807		2.5368	3.1037	4.5737	4.7332
H9	2.1645	1.1072	2.1408	3.2225	2.5645	3.0895	2.4951	2.5368		1.7717	3.5372	4.1416
H10	2.1810	1.1041	2.1427	2.6513	3.1035	2.5382	2.5331	3.1037	1.7717		2.4608	3.7417
H11	3.9246	2.7974	2.1258	1.0950	3.0921	3.8223	4.6901	4.5737	3.5372	2.4608		1.8610
H12	4.4945	3.5230	2.1298	1.0929	2.4518	4.4213	5.4866	4.7332	4.1416	3.7417	1.8610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.562	C1	C2	H9	108.658
C1	C2	H10	110.114	C2	C1	H6	110.907
C2	C1	H7	111.179	C2	C1	H8	111.141
C2	C3	C4	125.497	C2	C3	H5	115.433
C3	C2	H9	109.249	C3	C2	H10	109.580
C3	C4	H11	121.443	C3	C4	H12	122.006
C4	C3	H5	119.063	H6	C1	H7	108.177
H6	C1	H8	107.550	H7	C1	H8	107.732
H9	C2	H10	106.486	H11	C4	H12	116.550

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.401
2	C	-0.239
3	C	0.043
4	C	-0.336
5	H	0.091
6	H	0.134
7	H	0.125
8	H	0.127
9	H	0.118
10	H	0.111
11	H	0.110
12	H	0.117

	x	y	z	Total
	0.368	0.027	0.098	0.382
CHELPG
AIM
ESP

	x	y	z
x	8.815	0.035	0.849
y	0.035	5.956	-0.570
z	0.849	-0.570	5.482

<r²>	103.403
(<r²>)^1/2	10.169

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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