CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CI	¹A_G

Energy calculated at CCSD=FULL/cc-pVDZ

	hartrees
Energy at 0K	-235.141276
Energy at 298.15K
Nuclear repulsion energy

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CCSD=FULL/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CCSD=FULL/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCSD=FULL/cc-pVDZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.673
C2	0.000	0.000	0.673
C3	1.238	0.000	-1.540
C4	-1.238	0.000	1.540
C5	1.331	-1.253	-2.426
C6	-1.331	1.253	2.426
H7	-0.966	-0.018	-1.203
H8	0.966	0.018	1.203
H9	1.232	0.899	-2.186
H10	2.135	0.076	-0.899
H11	-1.232	-0.899	2.186
H12	-2.135	-0.076	0.899
H13	2.227	-1.221	-3.071
H14	1.381	-2.166	-1.808
H15	0.445	-1.338	-3.082
H16	-2.227	1.221	3.071
H17	-1.381	2.166	1.808
H18	-0.445	1.338	3.082

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3470	1.5109	2.5360	2.5322	3.5985	1.1015	2.1106	2.1483	2.1485	3.2412	2.6530	3.4923	2.8079	2.7911	4.5242	3.5714	4.0117
C2	1.3470		2.5360	1.5109	3.5985	2.5322	2.1106	1.1015	3.2412	2.6530	2.1483	2.1485	4.5242	3.5714	4.0117	3.4923	2.8079	2.7911
C3	1.5109	2.5360		3.9514	1.5374	4.8885	2.2290	2.7566	1.1076	1.1055	4.5600	4.1632	2.1938	2.1872	2.1902	5.8950	4.7702	5.0977
C4	2.5360	1.5109	3.9514		4.8885	1.5374	2.7566	2.2290	4.5600	4.1632	1.1076	1.1055	5.8950	4.7702	5.0977	2.1938	2.1872	2.1902
C5	2.5322	3.5985	1.5374	4.8885		6.0752	2.8796	3.8630	2.1675	2.1782	5.2886	4.9454	1.1041	1.1043	1.1052	6.9995	6.0800	6.3411
C6	3.5985	2.5322	4.8885	1.5374	6.0752		3.8630	2.8796	5.2886	4.9454	2.1675	2.1782	6.9995	6.0800	6.3411	1.1041	1.1043	1.1052
H7	1.1015	2.1106	2.2290	2.7566	2.8796	3.8630		3.0857	2.5765	3.1173	3.5123	2.4065	3.8892	3.2377	2.6948	4.6252	3.7430	4.5250
H8	2.1106	1.1015	2.7566	2.2290	3.8630	2.8796	3.0857		3.5123	2.4065	2.5765	3.1173	4.6252	3.7430	4.5250	3.8892	3.2377	2.6948
H9	2.1483	3.2412	1.1076	4.5600	2.1675	5.2886	2.5765	3.5123		1.7753	5.3317	4.6700	2.5038	3.0922	2.5351	6.3009	4.9380	5.5465
H10	2.1485	2.6530	1.1055	4.1632	2.1782	4.9454	3.1173	2.4065	1.7753		4.6700	4.6363	2.5309	2.5338	3.1018	6.0083	4.9050	4.9095
H11	3.2412	2.1483	4.5600	1.1076	5.2886	2.1675	3.5123	2.5765	5.3317	4.6700		1.7753	6.3009	4.9380	5.5465	2.5038	3.0922	2.5351
H12	2.6530	2.1485	4.1632	1.1055	4.9454	2.1782	2.4065	3.1173	4.6700	4.6363	1.7753		6.0083	4.9050	4.9095	2.5309	2.5338	3.1018
H13	3.4923	4.5242	2.1938	5.8950	1.1041	6.9995	3.8892	4.6252	2.5038	2.5309	6.3009	6.0083		1.7896	1.7856	7.9696	6.9489	7.1796
H14	2.8079	3.5714	2.1872	4.7702	1.1043	6.0800	3.2377	3.7430	3.0922	2.5338	4.9380	4.9050	1.7896		1.7847	6.9489	6.2820	6.2868
H15	2.7911	4.0117	2.1902	5.0977	1.1052	6.3411	2.6948	4.5250	2.5351	3.1018	5.5465	4.9095	1.7856	1.7847		7.1796	6.2868	6.7789
H16	4.5242	3.4923	5.8950	2.1938	6.9995	1.1041	4.6252	3.8892	6.3009	6.0083	2.5038	2.5309	7.9696	6.9489	7.1796		1.7896	1.7856
H17	3.5714	2.8079	4.7702	2.1872	6.0800	1.1043	3.7430	3.2377	4.9380	4.9050	3.0922	2.5338	6.9489	6.2820	6.2868	1.7896		1.7847
H18	4.0117	2.7911	5.0977	2.1902	6.3411	1.1052	4.5250	2.6948	5.5465	4.9095	2.5351	3.1018	7.1796	6.2868	6.7789	1.7856	1.7847

picture of (E)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.993	C1	C2	H8	118.743
C1	C3	C5	112.342	C1	C3	H9	109.295
C1	C3	H10	109.435	C2	C1	C3	124.993
C2	C1	H7	118.743	C2	C4	C6	112.342
C2	C4	H11	109.295	C2	C4	H12	109.435
C3	C1	H7	116.256	C3	C5	H13	111.246
C3	C5	H14	110.711	C3	C5	H15	110.896
C4	C2	H8	116.256	C4	C6	H16	111.246
C4	C6	H17	110.711	C4	C6	H18	110.896
C5	C3	H9	108.986	C5	C3	H10	109.933
C6	C4	H11	108.986	C6	C4	H12	109.933
H9	C3	H10	106.685	H11	C4	H12	106.685
H13	C5	H14	108.261	H13	C5	H15	107.842
H14	C5	H15	107.750	H16	C6	H17	108.261
H16	C6	H18	107.842	H17	C6	H18	107.750

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ ((E)-hex-3-ene)

using model chemistry: CCSD=FULL/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 C6H12 ((E)-hex-3-ene)

using model chemistry: CCSD=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂ ((E)-hex-3-ene)