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	hartrees
Energy at 0K	-156.756599
Energy at 298.15K	-156.764523
HF Energy	-156.117116
Nuclear repulsion energy	115.995778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3241	3089
2	A	3148	3000
3	A	3134	2987
4	A	3128	2982
5	A	3122	2975
6	A	3080	2936
7	A	3039	2896
8	A	3030	2888
9	A	1695	1616
10	A	1495	1425
11	A	1486	1416
12	A	1471	1402
13	A	1445	1377
14	A	1403	1338
15	A	1340	1277
16	A	1300	1239
17	A	1283	1223
18	A	1194	1138
19	A	1091	1040
20	A	1046	997
21	A	1001	954
22	A	976	930
23	A	904	861
24	A	865	824
25	A	787	750
26	A	636	606
27	A	427	407
28	A	313	298
29	A	239	228
30	A	106	101

Atom	x (Å)	y (Å)	z (Å)
C1	1.732	-0.241	-0.304
C2	0.546	0.519	0.321
C3	-0.719	-0.311	0.340
C4	-1.873	0.028	-0.281
H5	-0.670	-1.262	0.897
H6	1.514	-0.509	-1.355
H7	2.653	0.371	-0.286
H8	1.935	-1.179	0.250
H9	0.809	0.807	1.360
H10	0.361	1.459	-0.236
H11	-1.961	0.966	-0.847
H12	-2.758	-0.620	-0.240

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5406	2.5351	3.6144	2.8730	1.1067	1.1065	1.1076	2.1726	2.1847	3.9228	4.5065
C2	1.5406		1.5132	2.5404	2.2321	2.1917	2.1978	2.1944	1.1101	1.1082	2.8018	3.5398
C3	2.5351	1.5132		1.3531	1.1033	2.8106	3.4972	2.7939	2.1508	2.1519	2.1407	2.1425
C4	3.6144	2.5404	1.3531		2.1207	3.5930	4.5388	4.0291	3.2391	2.6533	1.0997	1.0978
H5	2.8730	2.2321	1.1033	2.1207		3.2263	3.8873	2.6856	2.5853	3.1226	3.1104	2.4631
H6	1.1067	2.1917	2.8106	3.5930	3.2263		1.7938	1.7890	3.0992	2.5409	3.8091	4.4167
H7	1.1065	2.1978	3.4972	4.5388	3.8873	1.7938		1.7901	2.5104	2.5377	4.6861	5.5018
H8	1.1076	2.1944	2.7939	4.0291	2.6856	1.7890	1.7901		2.5388	3.1095	4.5806	4.7518
H9	2.1726	1.1101	2.1508	3.2391	2.5853	3.0992	2.5104	2.5388		1.7812	3.5453	4.1619
H10	2.1847	1.1082	2.1519	2.6533	3.1226	2.5409	2.5377	3.1095	1.7812		2.4511	3.7485
H11	3.9228	2.8018	2.1407	1.0997	3.1104	3.8091	4.6861	4.5806	3.5453	2.4511		1.8761
H12	4.5065	3.5398	2.1425	1.0978	2.4631	4.4167	5.5018	4.7518	4.1619	3.7485	1.8761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.222	C1	C2	H9	109.018
C1	C2	H10	110.056	C2	C1	H6	110.698
C2	C1	H7	111.189	C2	C1	H8	110.850
C2	C3	C4	124.739	C2	C3	H5	116.219
C3	C2	H9	109.183	C3	C2	H10	109.380
C3	C4	H11	121.218	C3	C4	H12	121.542
C4	C3	H5	119.038	H6	C1	H7	108.290
H6	C1	H8	107.789	H7	C1	H8	107.896
H9	C2	H10	106.830	H11	C4	H12	117.240

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

using model chemistry: QCISD(T)/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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All results from a given calculation for CH2CHCH2CH3 (1-Butene)

using model chemistry: QCISD(T)/cc-pVDZ

States and conformations

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