CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.105022
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 MP2=FULL/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.676
C2	0.000	0.000	0.676
C3	1.236	0.000	-1.534
C4	-1.236	0.000	1.534
C5	1.343	-1.284	-2.372
C6	-1.343	1.284	2.372
H7	-0.966	-0.029	-1.199
H8	0.966	0.029	1.199
H9	1.217	0.873	-2.210
H10	2.125	0.106	-0.892
H11	-1.217	-0.873	2.210
H12	-2.125	-0.106	0.892
H13	2.236	-1.269	-3.015
H14	1.402	-2.166	-1.717
H15	0.460	-1.403	-3.019
H16	-2.236	1.269	3.015
H17	-1.402	2.166	1.717
H18	-0.460	1.403	3.019

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3515	1.5045	2.5319	2.5159	3.5695	1.0991	2.1094	2.1442	2.1390	3.2514	2.6432	3.4759	2.7826	2.7698	4.4980	3.5190	3.9792
C2	1.3515		2.5319	1.5045	3.5695	2.5159	2.1094	1.0991	3.2514	2.6432	2.1442	2.1390	4.4980	3.5190	3.9792	3.4759	2.7826	2.7698
C3	1.5045	2.5319		3.9398	1.5372	4.8534	2.2271	2.7468	1.1039	1.1025	4.5605	4.1465	2.1917	2.1805	2.1853	5.8616	4.7137	5.0575
C4	2.5319	1.5045	3.9398		4.8534	1.5372	2.7468	2.2271	4.5605	4.1465	1.1039	1.1025	5.8616	4.7137	5.0575	2.1917	2.1805	2.1853
C5	2.5159	3.5695	1.5372	4.8534		6.0262	2.8776	3.8238	2.1666	2.1763	5.2649	4.9060	1.1007	1.1004	1.1013	6.9532	6.0132	6.2879
C6	3.5695	2.5159	4.8534	1.5372	6.0262		3.8238	2.8776	5.2649	4.9060	2.1666	2.1763	6.9532	6.0132	6.2879	1.1007	1.1004	1.1013
H7	1.0991	2.1094	2.2271	2.7468	2.8776	3.8238		3.0804	2.5696	3.1096	3.5210	2.3923	3.8840	3.2315	2.6893	4.5891	3.6762	4.4838
H8	2.1094	1.0991	2.7468	2.2271	3.8238	2.8776	3.0804		3.5210	2.3923	2.5696	3.1096	4.5891	3.6762	4.4838	3.8840	3.2315	2.6893
H9	2.1442	3.2514	1.1039	4.5605	2.1666	5.2649	2.5696	3.5210		1.7746	5.3397	4.6642	2.5041	3.0843	2.5310	6.2758	4.8944	5.5175
H10	2.1390	2.6432	1.1025	4.1465	2.1763	4.9060	3.1096	2.3923	1.7746		4.6642	4.6148	2.5320	2.5235	3.0947	5.9698	4.8469	4.8645
H11	3.2514	2.1442	4.5605	1.1039	5.2649	2.1666	3.5210	2.5696	5.3397	4.6642		1.7746	6.2758	4.8944	5.5175	2.5041	3.0843	2.5310
H12	2.6432	2.1390	4.1465	1.1025	4.9060	2.1763	2.3923	3.1096	4.6642	4.6148	1.7746		5.9698	4.8469	4.8645	2.5320	2.5235	3.0947
H13	3.4759	4.4980	2.1917	5.8616	1.1007	6.9532	3.8840	4.5891	2.5041	2.5320	6.2758	5.9698		1.7853	1.7810	7.9247	6.8867	7.1289
H14	2.7826	3.5190	2.1805	4.7137	1.1004	6.0132	3.2315	3.6762	3.0843	2.5235	4.8944	4.8469	1.7853		1.7799	6.8867	6.1988	6.2159
H15	2.7698	3.9792	2.1853	5.0575	1.1013	6.2879	2.6893	4.4838	2.5310	3.0947	5.5175	4.8645	1.7810	1.7799		7.1289	6.2159	6.7220
H16	4.4980	3.4759	5.8616	2.1917	6.9532	1.1007	4.5891	3.8840	6.2758	5.9698	2.5041	2.5320	7.9247	6.8867	7.1289		1.7853	1.7810
H17	3.5190	2.7826	4.7137	2.1805	6.0132	1.1004	3.6762	3.2315	4.8944	4.8469	3.0843	2.5235	6.8867	6.1988	6.2159	1.7853		1.7799
H18	3.9792	2.7698	5.0575	2.1853	6.2879	1.1013	4.4838	2.6893	5.5175	4.8645	2.5310	3.0947	7.1289	6.2159	6.7220	1.7810	1.7799

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	124.788	C1	C2	H8	118.442
C1	C3	C5	111.605	C1	C3	H9	109.623
C1	C3	H10	109.297	C2	C1	C3	124.788
C2	C1	H7	118.442	C2	C4	C6	111.605
C2	C4	H11	109.623	C2	C4	H12	109.297
C3	C1	H7	116.749	C3	C5	H13	111.300
C3	C5	H14	110.423	C3	C5	H15	110.758
C4	C2	H8	116.749	C4	C6	H16	111.300
C4	C6	H17	110.423	C4	C6	H18	110.758
C5	C3	H9	109.140	C5	C3	H10	109.981
C6	C4	H11	109.140	C6	C4	H12	109.981
H9	C3	H10	107.088	H11	C4	H12	107.088
H13	C5	H14	108.397	H13	C5	H15	107.962
H14	C5	H15	107.885	H16	C6	H17	108.397
H16	C6	H18	107.962	H17	C6	H18	107.885

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C6H12 ((E)-hex-3-ene)

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

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