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	hartrees
Energy at 0K	-157.178538
Energy at 298.15K	-157.186494
HF Energy	-157.178538
Nuclear repulsion energy	117.183299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	3098	19.42
2	A	3185	3020	4.95
3	A	3167	3003	37.66
4	A	3160	2996	30.14
5	A	3151	2988	29.15
6	A	3108	2947	9.64
7	A	3074	2916	30.31
8	A	3056	2898	28.36
9	A	1755	1664	8.95
10	A	1540	1460	5.45
11	A	1531	1452	6.49
12	A	1513	1435	3.66
13	A	1479	1403	1.57
14	A	1439	1365	2.08
15	A	1368	1297	2.40
16	A	1334	1265	1.55
17	A	1309	1242	0.05
18	A	1218	1155	0.28
19	A	1111	1053	3.47
20	A	1055	1001	3.77
21	A	1041	987	8.96
22	A	998	946	3.67
23	A	946	897	44.38
24	A	877	832	2.02
25	A	804	762	3.53
26	A	659	625	9.28
27	A	434	412	0.79
28	A	315	299	0.50
29	A	237	225	0.03
30	A	108	102	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.720	-0.246	-0.294
C2	0.539	0.520	0.307
C3	-0.718	-0.296	0.339
C4	-1.854	0.018	-0.278
H5	-0.665	-1.224	0.910
H6	1.515	-0.526	-1.332
H7	2.631	0.359	-0.278
H8	1.920	-1.166	0.265
H9	0.798	0.824	1.331
H10	0.364	1.442	-0.258
H11	-1.952	0.930	-0.861
H12	-2.731	-0.620	-0.223

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5304	2.5188	3.5838	2.8451	1.0939	1.0942	1.0950	2.1528	2.1654	3.8974	4.4669
C2	1.5304		1.4990	2.5146	2.2034	2.1750	2.1782	2.1797	1.0985	1.0957	2.7823	3.5035
C3	2.5188	1.4990		1.3305	1.0907	2.7975	3.4677	2.7786	2.1297	2.1325	2.1136	2.1150
C4	3.5838	2.5146	1.3305		2.0896	3.5716	4.4985	3.9929	3.2048	2.6361	1.0872	1.0855
H5	2.8451	2.2034	1.0907	2.0896		3.2037	3.8449	2.6654	2.5516	3.0871	3.0712	2.4321
H6	1.0939	2.1750	2.7975	3.5716	3.2037		1.7720	1.7672	3.0696	2.5195	3.7897	4.3889
H7	1.0942	2.1782	3.4677	4.4985	3.8449	1.7720		1.7681	2.4828	2.5126	4.6557	5.4511
H8	1.0950	2.1797	2.7786	3.9929	2.6654	1.7672	1.7681		2.5208	3.0817	4.5452	4.7084
H9	2.1528	1.0985	2.1297	3.2048	2.5516	3.0696	2.4828	2.5208		1.7593	3.5184	4.1172
H10	2.1654	1.0957	2.1325	2.6361	3.0871	2.5195	2.5126	3.0817	1.7593		2.4476	3.7191
H11	3.8974	2.7823	2.1136	1.0872	3.0712	3.7897	4.6557	4.5452	3.5184	2.4476		1.8482
H12	4.4669	3.5035	2.1150	1.0855	2.4321	4.3889	5.4511	4.7084	4.1172	3.7191	1.8482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.493	C1	C2	H9	108.839
C1	C2	H10	109.984	C2	C1	H6	110.856
C2	C1	H7	111.093	C2	C1	H8	111.168
C2	C3	C4	125.310	C2	C3	H5	115.702
C3	C2	H9	109.179	C3	C2	H10	109.564
C3	C4	H11	121.584	C3	C4	H12	121.853
C4	C3	H5	118.984	H6	C1	H7	108.167
H6	C1	H8	107.678	H7	C1	H8	107.733
H9	C2	H10	106.602	H11	C4	H12	116.563

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

using model chemistry: mPW1PW91/6-31G*

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	-0.518
2	C	-0.365
3	C	-0.074
4	C	-0.396
5	H	0.157
6	H	0.179
7	H	0.172
8	H	0.170
9	H	0.175
10	H	0.171
11	H	0.162
12	H	0.166

	x	y	z	Total
	0.330	0.017	0.091	0.343
CHELPG
AIM
ESP

	x	y	z
x	8.197	0.014	0.975
y	0.014	5.508	-0.663
z	0.975	-0.663	5.049

<r²>	102.326
(<r²>)^1/2	10.116

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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