All results from a given calculation for C₆H₁₂ ((E)-2-Hexene)

Vibrational Frequencies calculated at CBS-Q

Rotational Constants (cm^-1) from geometry optimized at CBS-Q
See section I.F.4 to change rotational constant units

Geometric Data calculated at CBS-Q

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-235.329082
Energy at 298.15K	-235.319995
HF Energy	-234.177187
Nuclear repulsion energy	226.714602

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 CBS-Q

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3301	3301	54.67
2	A	3291	3291	26.10
3	A	3259	3259	14.76
4	A	3251	3251	64.34
5	A	3250	3250	93.68
6	A	3227	3227	40.59
7	A	3223	3223	16.21
8	A	3205	3205	8.16
9	A	3184	3184	13.67
10	A	3179	3179	69.23
11	A	3176	3176	53.31
12	A	3166	3166	28.29
13	A	1909	1909	0.46
14	A	1645	1645	3.44
15	A	1635	1635	4.19
16	A	1631	1631	6.77
17	A	1629	1629	0.80
18	A	1619	1619	1.25
19	A	1617	1617	5.01
20	A	1554	1554	1.92
21	A	1553	1553	2.52
22	A	1530	1530	0.27
23	A	1465	1465	0.51
24	A	1453	1453	0.81
25	A	1432	1432	0.26
26	A	1407	1407	10.10
27	A	1362	1362	0.59
28	A	1275	1275	0.05
29	A	1209	1209	0.45
30	A	1173	1173	2.33
31	A	1160	1160	0.13
32	A	1132	1132	9.69
33	A	1108	1108	23.61
34	A	1097	1097	3.28
35	A	993	993	2.71
36	A	968	968	1.65
37	A	940	940	0.39
38	A	850	850	0.29
39	A	794	794	1.48
40	A	568	568	0.13
41	A	412	412	1.13
42	A	331	331	0.65
43	A	305	305	1.25
44	A	263	263	0.03
45	A	219	219	0.45
46	A	154	154	0.26
47	A	99	99	0.04
48	A	84	84	0.13

Unscaled Zero Point Vibrational Energy (zpe) 38642.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38642.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at CBS-Q

A	B	C
0.48318	0.04030	0.03986

See section I.F.4 to change rotational constant units

Geometric Data calculated at CBS-Q

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.224	0.202	-0.135
C2	1.843	-0.399	-0.151
C3	0.750	0.169	0.323
C4	-0.634	-0.438	0.323
C5	-1.735	0.522	-0.155
C6	-3.136	-0.095	-0.150
H7	3.232	1.186	0.324
H8	3.925	-0.424	0.417
H9	3.629	0.304	-1.141
H10	1.763	-1.381	-0.596
H11	0.829	1.153	0.763
H12	-0.884	-0.770	1.334
H13	-0.642	-1.331	-0.299
H14	-1.490	0.863	-1.161
H15	-1.731	1.411	0.476
H16	-3.892	0.608	-0.495
H17	-3.186	-0.967	-0.799
H18	-3.423	-0.416	0.849

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5064	2.5163	3.9374	4.9691	6.3672	1.0859	1.0899	1.0900	2.2029	2.7285	4.4695	4.1621	4.8694	5.1365	7.1363	6.5495	6.7478
C2	1.5064		1.3199	2.5222	3.6943	4.9885	2.1607	2.1586	2.1599	1.0807	2.0671	3.1271	2.6579	3.7041	4.0546	5.8325	5.1021	5.3601
C3	2.5163	1.3199		1.5110	2.5550	3.9239	2.6823	3.2314	3.2331	2.0670	1.0811	2.1381	2.1386	2.7754	2.7785	4.7336	4.2475	4.2464
C4	3.9374	2.5222	1.5110		1.5364	2.5695	4.1930	4.5602	4.5681	2.7350	2.2058	1.0934	1.0884	2.1506	2.1546	3.5176	2.8373	2.8382
C5	4.9691	3.6943	2.5550	1.5364		1.5311	5.0337	5.7669	5.4580	4.0060	2.7957	2.1473	2.1556	1.0897	1.0903	2.1851	2.1763	2.1768
C6	6.3672	4.9885	3.9239	2.5695	1.5311		6.5129	7.0918	6.8491	5.0848	4.2563	2.7807	2.7877	2.1562	2.1527	1.0878	1.0880	1.0881
H7	1.0859	2.1607	2.6823	4.1930	5.0337	6.5129		1.7557	1.7560	3.0974	2.4424	4.6674	4.6616	4.9603	4.9699	7.1936	6.8619	6.8651
H8	1.0899	2.1586	3.2314	4.5602	5.7669	7.0918	1.7557		1.7456	2.5724	3.4917	4.9078	4.7111	5.7853	5.9464	7.9372	7.2347	7.3608
H9	1.0900	2.1599	3.2331	4.5681	5.4580	6.8491	1.7560	1.7456		2.5726	3.4907	5.2581	4.6502	5.1493	5.7067	7.5545	6.9410	7.3628
H10	2.2029	1.0807	2.0670	2.7350	4.0060	5.0848	3.0974	2.5724	2.5726		3.0232	3.3324	2.4238	3.9918	4.5987	5.9951	4.9704	5.4693
H11	2.7285	2.0671	1.0811	2.2058	2.7957	4.2563	2.4424	3.4917	3.4907	3.0232		2.6381	3.0761	3.0271	2.5889	4.9158	4.8017	4.5335
H12	4.4695	3.1271	2.1381	1.0934	2.1473	2.7807	4.6674	4.9078	5.2581	3.3324	2.6381		1.7436	3.0428	2.4918	3.7802	3.1444	2.6092
H13	4.1621	2.6579	2.1386	1.0884	2.1556	2.7877	4.6616	4.7111	4.6502	2.4238	3.0761	1.7436		2.5048	3.0499	3.7892	2.6180	3.1446
H14	4.8694	3.7041	2.7754	2.1506	1.0897	2.1562	4.9603	5.7853	5.1493	3.9918	3.0271	3.0428	2.5048		1.7428	2.5054	2.5213	3.0680
H15	5.1365	4.0546	2.7785	2.1546	1.0903	2.1527	4.9699	5.9464	5.7067	4.5987	2.5889	2.4918	3.0499	1.7428		2.5010	3.0653	2.5180
H16	7.1363	5.8325	4.7336	3.5176	2.1851	1.0878	7.1936	7.9372	7.5545	5.9951	4.9158	3.7802	3.7892	2.5054	2.5010		1.7528	1.7534
H17	6.5495	5.1021	4.2475	2.8373	2.1763	1.0880	6.8619	7.2347	6.9410	4.9704	4.8017	3.1444	2.6180	2.5213	3.0653	1.7528		1.7533
H18	6.7478	5.3601	4.2464	2.8382	2.1768	1.0881	6.8651	7.3608	7.3628	5.4693	4.5335	2.6092	3.1446	3.0680	2.5180	1.7534	1.7533

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	125.697		C1	C2	H10	115.774
C2	C1	H7	111.897		C2	C1	H8	111.475
C2	C1	H9	111.583		C2	C3	C4	125.853
C2	C3	H11	118.504		C3	C2	H10	118.529
C3	C4	C5	113.948		C3	C4	H12	109.316
C3	C4	H13	109.647		C4	C3	H11	115.642
C4	C5	C6	113.788		C4	C5	H14	108.763
C4	C5	H15	109.041		C5	C4	H12	108.298
C5	C4	H13	109.230		C5	C6	H16	111.981
C5	C6	H17	111.265		C5	C6	H18	111.298
C6	C5	H14	109.562		C6	C5	H15	109.253
H7	C1	H8	107.591		H7	C1	H9	107.614
H8	C1	H9	106.403		H12	C4	H13	106.098
H14	C5	H15	106.152		H16	C6	H17	107.327
H16	C6	H18	107.373		H17	C6	H18	107.356

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability