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	hartrees
Energy at 0K	-157.004060
Energy at 298.15K	-157.011872
HF Energy	-157.004060
Nuclear repulsion energy	116.231304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3144	16.79
2	A	3070	3051	3.77
3	A	3058	3039	38.87
4	A	3056	3037	28.50
5	A	3047	3029	23.14
6	A	3003	2985	8.72
7	A	2969	2951	32.21
8	A	2950	2932	24.67
9	A	1659	1649	15.60
10	A	1429	1420	6.03
11	A	1419	1411	6.25
12	A	1405	1396	4.63
13	A	1390	1382	1.28
14	A	1334	1326	2.31
15	A	1282	1274	0.94
16	A	1262	1255	1.78
17	A	1232	1225	0.23
18	A	1153	1146	0.52
19	A	1048	1042	3.27
20	A	1013	1006	2.00
21	A	978	972	13.90
22	A	945	939	2.37
23	A	904	899	41.90
24	A	841	836	2.71
25	A	763	759	3.19
26	A	630	626	10.64
27	A	419	417	0.82
28	A	303	301	0.58
29	A	221	220	0.04
30	A	100	99	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.733	-0.243	-0.298
C2	0.543	0.518	0.313
C3	-0.719	-0.301	0.336
C4	-1.872	0.022	-0.277
H5	-0.665	-1.250	0.897
H6	1.529	-0.512	-1.351
H7	2.652	0.371	-0.271
H8	1.935	-1.179	0.256
H9	0.804	0.810	1.353
H10	0.364	1.458	-0.246
H11	-1.974	0.954	-0.852
H12	-2.754	-0.630	-0.226

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5389	2.5326	3.6141	2.8625	1.1060	1.1060	1.1070	2.1673	2.1834	3.9347	4.5041
C2	1.5389		1.5042	2.5348	2.2197	2.1919	2.1940	2.1959	1.1109	1.1080	2.8080	3.5325
C3	2.5326	1.5042		1.3451	1.1043	2.8178	3.4905	2.7962	2.1416	2.1455	2.1362	2.1370
C4	3.6141	2.5348	1.3451		2.1103	3.6057	4.5376	4.0271	3.2305	2.6572	1.1003	1.0981
H5	2.8625	2.2197	1.1043	2.1103		3.2268	3.8729	2.6788	2.5707	3.1143	3.1040	2.4517
H6	1.1060	2.1919	2.8178	3.6057	3.2268		1.7916	1.7869	3.0962	2.5414	3.8303	4.4298
H7	1.1060	2.1940	3.4905	4.5376	3.8729	1.7916		1.7878	2.4996	2.5335	4.6995	5.4986
H8	1.1070	2.1959	2.7962	4.0271	2.6788	1.7869	1.7878		2.5376	3.1102	4.5894	4.7457
H9	2.1673	1.1109	2.1416	3.2305	2.5707	3.0962	2.4996	2.5376		1.7805	3.5498	4.1501
H10	2.1834	1.1080	2.1455	2.6572	3.1143	2.5414	2.5335	3.1102	1.7805		2.4675	3.7523
H11	3.9347	2.8080	2.1362	1.1003	3.1040	3.8303	4.6995	4.5894	3.5498	2.4675		1.8733
H12	4.5041	3.5325	2.1370	1.0981	2.4517	4.4298	5.4986	4.7457	4.1501	3.7523	1.8733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.650	C1	C2	H9	108.674
C1	C2	H10	110.083	C2	C1	H6	110.871
C2	C1	H7	111.037	C2	C1	H8	111.132
C2	C3	C4	125.558	C2	C3	H5	115.780
C3	C2	H9	109.029	C3	C2	H10	109.499
C3	C4	H11	121.425	C3	C4	H12	121.688
C4	C3	H5	118.656	H6	C1	H7	108.185
H6	C1	H8	107.698	H7	C1	H8	107.776
H9	C2	H10	106.721	H11	C4	H12	116.886

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	0.495
2	C	0.607
3	C	1.336
4	C	0.407
5	H	-0.671
6	H	-0.188
7	H	-0.229
8	H	-0.182
9	H	-0.238
10	H	-0.337
11	H	-0.526
12	H	-0.475

	x	y	z	Total
	0.430	0.072	0.107	0.449
CHELPG
AIM
ESP

	x	y	z
x	10.435	-0.148	0.629
y	-0.148	7.392	-0.226
z	0.629	-0.226	7.174

<r²>	104.422
(<r²>)^1/2	10.219

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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