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	hartrees
Energy at 0K	-156.887524
Energy at 298.15K
HF Energy	-156.164079
Nuclear repulsion energy	117.392463

Atom	x (Å)	y (Å)	z (Å)
C1	1.715	-0.250	-0.295
C2	0.540	0.525	0.307
C3	-0.717	-0.295	0.345
C4	-1.848	0.017	-0.281
H5	-0.671	-1.214	0.922
H6	1.502	-0.535	-1.325
H7	2.625	0.349	-0.287
H8	1.909	-1.162	0.270
H9	0.799	0.835	1.322
H10	0.359	1.436	-0.266
H11	-1.933	0.923	-0.869
H12	-2.721	-0.618	-0.225

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5303	2.5151	3.5729	2.8466	1.0900	1.0898	1.0908	2.1515	2.1630	3.8743	4.4511
C2	1.5303		1.5011	2.5110	2.2064	2.1703	2.1757	2.1729	1.0931	1.0912	2.7668	3.4955
C3	2.5151	1.5011		1.3301	1.0858	2.7876	3.4623	2.7664	2.1283	2.1279	2.1061	2.1078
C4	3.5729	2.5110	1.3301		2.0852	3.5519	4.4859	3.9761	3.2011	2.6238	1.0827	1.0808
H5	2.8466	2.2064	1.0858	2.0852		3.1987	3.8435	2.6615	2.5533	3.0813	3.0600	2.4225
H6	1.0900	2.1703	2.7876	3.5519	3.1987		1.7665	1.7618	3.0623	2.5118	3.7590	4.3641
H7	1.0898	2.1757	3.4623	4.4859	3.8435	1.7665		1.7630	2.4824	2.5135	4.6312	5.4331
H8	1.0908	2.1729	2.7664	3.9761	2.6615	1.7618	1.7630		2.5152	3.0723	4.5171	4.6873
H9	2.1515	1.0931	2.1283	3.2011	2.5533	3.0623	2.4824	2.5152		1.7546	3.5034	4.1099
H10	2.1630	1.0912	2.1279	2.6238	3.0813	2.5118	2.5135	3.0723	1.7546		2.4251	3.7021
H11	3.8743	2.7668	2.1061	1.0827	3.0600	3.7590	4.6312	4.5171	3.5034	2.4251		1.8465
H12	4.4511	3.4955	2.1078	1.0808	2.4225	4.3641	5.4331	4.6873	4.1099	3.7021	1.8465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.129	C1	C2	H9	109.057
C1	C2	H10	110.070	C2	C1	H6	110.720
C2	C1	H7	111.164	C2	C1	H8	110.878
C2	C3	C4	124.864	C2	C3	H5	116.137
C3	C2	H9	109.239	C3	C2	H10	109.321
C3	C4	H11	121.246	C3	C4	H12	121.573
C4	C3	H5	118.993	H6	C1	H7	108.274
H6	C1	H8	107.776	H7	C1	H8	107.900
H9	C2	H10	106.881	H11	C4	H12	117.182

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

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

using model chemistry: CCD/cc-pVTZ

States and conformations

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