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	hartrees
Energy at 0K	-157.285746
Energy at 298.15K	-157.293714
HF Energy	-157.285746
Nuclear repulsion energy	117.230137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3103	16.50
2	A	3126	3025	4.87
3	A	3111	3010	28.45
4	A	3091	2991	32.47
5	A	3085	2985	34.52
6	A	3045	2946	8.65
7	A	3025	2927	30.63
8	A	3002	2904	23.98
9	A	1704	1648	15.18
10	A	1507	1458	5.83
11	A	1498	1450	6.17
12	A	1484	1435	3.72
13	A	1459	1412	1.81
14	A	1410	1364	1.69
15	A	1347	1303	2.62
16	A	1325	1282	0.97
17	A	1292	1250	0.15
18	A	1201	1162	0.34
19	A	1096	1060	4.30
20	A	1035	1002	10.19
21	A	1019	986	2.70
22	A	992	959	1.73
23	A	950	919	45.65
24	A	858	830	2.22
25	A	798	772	3.07
26	A	655	633	10.65
27	A	434	420	0.81
28	A	317	307	0.57
29	A	228	221	0.04
30	A	110	106	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.728	-0.242	-0.290
C2	0.536	0.517	0.306
C3	-0.721	-0.299	0.330
C4	-1.859	0.020	-0.274
H5	-0.668	-1.230	0.889
H6	1.538	-0.514	-1.329
H7	2.634	0.365	-0.259
H8	1.925	-1.162	0.263
H9	0.787	0.815	1.329
H10	0.363	1.439	-0.254
H11	-1.961	0.936	-0.845
H12	-2.730	-0.620	-0.220

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5339	2.5272	3.5968	2.8474	1.0906	1.0907	1.0915	2.1510	2.1659	3.9120	4.4747
C2	1.5339		1.4991	2.5142	2.2007	2.1771	2.1773	2.1797	1.0951	1.0922	2.7811	3.4980
C3	2.5272	1.4991		1.3273	1.0874	2.8108	3.4701	2.7843	2.1248	2.1297	2.1075	2.1072
C4	3.5968	2.5142	1.3273		2.0818	3.5966	4.5058	4.0008	3.1948	2.6364	1.0838	1.0818
H5	2.8474	2.2007	1.0874	2.0818		3.2087	3.8422	2.6683	2.5485	3.0809	3.0607	2.4194
H6	1.0906	2.1771	2.8108	3.5966	3.2087		1.7663	1.7622	3.0656	2.5200	3.8178	4.4107
H7	1.0907	2.1773	3.4701	4.5058	3.8422	1.7663		1.7628	2.4767	2.5116	4.6665	5.4533
H8	1.0915	2.1797	2.7843	4.0008	2.6683	1.7622	1.7628		2.5182	3.0779	4.5529	4.7114
H9	2.1510	1.0951	2.1248	3.1948	2.5485	3.0656	2.4767	2.5182		1.7539	3.5062	4.1022
H10	2.1659	1.0922	2.1297	2.6364	3.0809	2.5200	2.5116	3.0779	1.7539		2.4498	3.7153
H11	3.9120	2.7811	2.1075	1.0838	3.0607	3.8178	4.6665	4.5529	3.5062	2.4498		1.8442
H12	4.4747	3.4980	2.1072	1.0818	2.4194	4.4107	5.4533	4.7114	4.1022	3.7153	1.8442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.861	C1	C2	H9	108.652
C1	C2	H10	109.988	C2	C1	H6	110.972
C2	C1	H7	110.984	C2	C1	H8	111.124
C2	C3	C4	125.521	C2	C3	H5	115.692
C3	C2	H9	108.982	C3	C2	H10	109.541
C3	C4	H11	121.540	C3	C4	H12	121.687
C4	C3	H5	118.785	H6	C1	H7	108.141
H6	C1	H8	107.712	H7	C1	H8	107.763
H9	C2	H10	106.613	H11	C4	H12	116.773

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

using model chemistry: B3LYPultrafine/aug-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	-0.717
2	C	-0.012
3	C	-0.097
4	C	-0.877
5	H	0.296
6	H	0.227
7	H	0.167
8	H	0.203
9	H	0.172
10	H	0.136
11	H	0.138
12	H	0.365

	x	y	z	Total
	0.410	0.070	0.107	0.429
CHELPG
AIM
ESP

	x	y	z
x	9.914	-0.175	0.610
y	-0.175	7.058	-0.204
z	0.610	-0.204	6.897

<r²>	103.191
(<r²>)^1/2	10.158

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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