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	hartrees
Energy at 0K	-157.123498
Energy at 298.15K	-157.131473
HF Energy	-156.900596
Nuclear repulsion energy	117.397453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	3244	15.09
2	A	3158	3158	3.58
3	A	3145	3145	27.79
4	A	3128	3128	31.01
5	A	3122	3122	32.05
6	A	3082	3082	7.59
7	A	3052	3052	29.18
8	A	3038	3038	23.69
9	A	1705	1705	11.84
10	A	1519	1519	5.47
11	A	1511	1511	6.11
12	A	1495	1495	3.84
13	A	1468	1468	1.89
14	A	1420	1420	1.91
15	A	1354	1354	2.29
16	A	1328	1328	0.98
17	A	1301	1301	0.15
18	A	1210	1210	0.31
19	A	1103	1103	4.08
20	A	1042	1042	7.70
21	A	1031	1031	7.02
22	A	995	995	1.89
23	A	949	949	43.44
24	A	867	867	2.03
25	A	802	802	2.79
26	A	659	659	10.58
27	A	435	435	0.73
28	A	318	318	0.58
29	A	233	233	0.03
30	A	109	109	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.717	-0.249	-0.294
C2	0.538	0.523	0.306
C3	-0.717	-0.293	0.343
C4	-1.851	0.016	-0.280
H5	-0.670	-1.212	0.920
H6	1.512	-0.528	-1.326
H7	2.627	0.351	-0.277
H8	1.911	-1.163	0.266
H9	0.797	0.829	1.323
H10	0.361	1.436	-0.264
H11	-1.941	0.920	-0.868
H12	-2.722	-0.620	-0.221

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5312	2.5171	3.5783	2.8463	1.0892	1.0893	1.0901	2.1496	2.1634	3.8834	4.4553
C2	1.5312		1.4978	2.5116	2.2015	2.1716	2.1749	2.1745	1.0933	1.0909	2.7718	3.4946
C3	2.5171	1.4978		1.3302	1.0859	2.7952	3.4615	2.7695	2.1243	2.1262	2.1065	2.1079
C4	3.5783	2.5116	1.3302		2.0840	3.5640	4.4901	3.9801	3.2004	2.6283	1.0823	1.0803
H5	2.8463	2.2015	1.0859	2.0840		3.2056	3.8399	2.6627	2.5458	3.0783	3.0593	2.4209
H6	1.0892	2.1716	2.7952	3.5640	3.2056		1.7649	1.7605	3.0610	2.5127	3.7727	4.3768
H7	1.0893	2.1749	3.4615	4.4901	3.8399	1.7649		1.7614	2.4769	2.5124	4.6407	5.4362
H8	1.0901	2.1745	2.7695	3.9801	2.6627	1.7605	1.7614		2.5152	3.0728	4.5239	4.6896
H9	2.1496	1.0933	2.1243	3.2004	2.5458	3.0610	2.4769	2.5152		1.7537	3.5080	4.1070
H10	2.1634	1.0909	2.1262	2.6283	3.0783	2.5127	2.5124	3.0728	1.7537		2.4351	3.7059
H11	3.8834	2.7718	2.1065	1.0823	3.0593	3.7727	4.6407	4.5239	3.5080	2.4351		1.8446
H12	4.4553	3.4946	2.1079	1.0803	2.4209	4.3768	5.4362	4.6896	4.1070	3.7059	1.8446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.397	C1	C2	H9	108.840
C1	C2	H10	110.054	C2	C1	H6	110.810
C2	C1	H7	111.072	C2	C1	H8	110.990
C2	C3	C4	125.173	C2	C3	H5	115.958
C3	C2	H9	109.139	C3	C2	H10	109.432
C3	C4	H11	121.317	C3	C4	H12	121.620
C4	C3	H5	118.863	H6	C1	H7	108.227
H6	C1	H8	107.768	H7	C1	H8	107.840
H9	C2	H10	106.816	H11	C4	H12	117.063

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

using model chemistry: B2PLYP/Def2TZVPP

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	-0.246
2	C	-0.054
3	C	-0.112
4	C	-0.206
5	H	0.085
6	H	0.085
7	H	0.082
8	H	0.076
9	H	0.067
10	H	0.056
11	H	0.075
12	H	0.092

	x	y	z	Total
	0.372	0.053	0.096	0.388
CHELPG
AIM
ESP

	x	y	z
x	9.364	-0.140	0.730
y	-0.140	6.556	-0.337
z	0.730	-0.337	6.382

<r²>	102.626
(<r²>)^1/2	10.130

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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