CCCBDB calculation results Page

using model chemistry: BLYP/cc-pVDZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at BLYP/cc-pVDZ

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

Geometric Data calculated at BLYP/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-235.693593
Energy at 298.15K	-235.705700
HF Energy	-235.693593
Nuclear repulsion energy	227.257513

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3055	3060	64.72
2	A	3037	3041	12.58
3	A	3025	3030	12.53
4	A	3014	3019	40.91
5	A	3008	3012	60.69
6	A	2982	2987	19.97
7	A	2973	2978	24.21
8	A	2961	2966	11.20
9	A	2944	2948	35.58
10	A	2935	2940	27.74
11	A	2934	2939	37.32
12	A	2909	2914	27.18
13	A	1670	1673	2.50
14	A	1443	1445	2.44
15	A	1431	1433	5.16
16	A	1427	1429	1.85
17	A	1423	1426	1.41
18	A	1415	1417	1.24
19	A	1413	1415	2.77
20	A	1383	1386	11.13
21	A	1359	1361	0.17
22	A	1350	1352	2.82
23	A	1325	1327	1.12
24	A	1279	1281	0.08
25	A	1259	1261	5.32
26	A	1246	1248	6.15
27	A	1210	1212	0.13
28	A	1131	1133	0.45
29	A	1072	1074	0.27
30	A	1026	1028	2.78
31	A	1020	1021	1.38
32	A	1017	1018	0.83
33	A	972	974	1.97
34	A	969	970	5.97
35	A	892	893	3.43
36	A	871	872	4.79
37	A	847	848	3.16
38	A	738	739	1.52
39	A	696	697	22.06
40	A	558	559	7.28
41	A	456	457	0.66
42	A	356	356	0.02
43	A	277	277	0.05
44	A	245	246	0.00
45	A	197	197	0.08
46	A	138	139	0.30
47	A	93	93	0.02
48	A	56	56	0.12

Unscaled Zero Point Vibrational Energy (zpe) 35018.2 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 35074.3 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 BLYP/cc-pVDZ

A	B	C
0.28008	0.04820	0.04444

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.524	0.945	-0.082
C2	2.021	-0.479	-0.136
C3	0.777	-0.933	0.140
C4	-0.440	-0.133	0.552
C5	-1.618	-0.259	-0.452
C6	-2.876	0.512	-0.009
H7	1.742	1.674	0.203
H8	3.360	1.043	0.645
H9	2.937	1.257	-1.067
H10	2.777	-1.229	-0.430
H11	0.605	-2.020	0.044
H12	-0.187	0.939	0.687
H13	-0.793	-0.496	1.546
H14	-1.283	0.104	-1.448
H15	-1.868	-1.335	-0.588
H16	-3.699	0.403	-0.744
H17	-3.251	0.147	0.971
H18	-2.668	1.598	0.101

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5117	2.5747	3.2180	4.3295	5.4185	1.1067	1.1126	1.1124	2.2159	3.5349	2.8189	3.9661	4.1312	4.9744	6.2824	5.9244	5.2359
C2	1.5117		1.3523	2.5790	3.6593	4.9983	2.1977	2.1729	2.1729	1.1045	2.1008	2.7505	3.2780	3.6026	4.0074	5.8200	5.4230	5.1334
C3	2.5747	1.3523		1.5139	2.5578	3.9320	2.7807	3.2912	3.3041	2.1004	1.1052	2.1757	2.1524	2.8006	2.7727	4.7548	4.2523	4.2747
C4	3.2180	2.5790	1.5139		1.5526	2.5816	2.8552	3.9798	3.9950	3.5379	2.2161	1.1098	1.1153	2.1834	2.1863	3.5481	2.8552	2.8565
C5	4.3295	3.6593	2.5578	1.5526		1.5411	3.9315	5.2614	4.8395	4.5006	2.8790	2.1861	2.1752	1.1120	1.1129	2.2036	2.2038	2.2034
C6	5.4185	4.9983	3.9320	2.5816	1.5411		4.7671	6.2933	5.9553	5.9303	4.3051	2.8100	2.7886	2.1858	2.1828	1.1092	1.1109	1.1108
H7	1.1067	2.1977	2.7807	2.8552	3.9315	4.7671		1.7922	1.7930	3.1462	3.8689	2.1210	3.5968	3.7870	4.7657	5.6679	5.2775	4.4115
H8	1.1126	2.1729	3.2912	3.9798	5.2614	6.2933	1.7922		1.7770	2.5804	4.1642	3.5495	4.5195	5.1790	5.8744	7.2237	6.6795	6.0777
H9	1.1124	2.1729	3.3041	3.9950	4.8395	5.9553	1.7930	1.7770		2.5708	4.1731	3.5972	4.8795	4.3906	5.4801	6.6987	6.6085	5.7349
H10	2.2159	1.1045	2.1004	3.5379	4.5006	5.9303	3.1462	2.5804	2.5708		2.3604	3.8386	4.1457	4.3925	4.6487	6.6861	6.3396	6.1574
H11	3.5349	2.1008	1.1052	2.2161	2.8790	4.3051	3.8689	4.1642	4.1731	2.3604		3.1301	2.5560	3.2100	2.6423	5.0018	4.5188	4.8786
H12	2.8189	2.7505	2.1757	1.1098	2.1861	2.8100	2.1210	3.5495	3.5972	3.8386	3.1301		1.7781	2.5409	3.1014	3.8302	3.1767	2.6322
H13	3.9661	3.2780	2.1524	1.1153	2.1752	2.7886	3.5968	4.5195	4.8795	4.1457	2.5560	1.7781		3.0932	2.5326	3.8084	2.6051	3.1601
H14	4.1312	3.6026	2.8006	2.1834	1.1120	2.1858	3.7870	5.1790	4.3906	4.3925	3.2100	2.5409	3.0932		1.7761	2.5348	3.1190	2.5589
H15	4.9744	4.0074	2.7727	2.1863	1.1129	2.1828	4.7657	5.8744	5.4801	4.6487	2.6423	3.1014	2.5326	1.7761		2.5297	2.5569	3.1168
H16	6.2824	5.8200	4.7548	3.5481	2.2036	1.1092	5.6679	7.2237	6.6987	6.6861	5.0018	3.8302	3.8084	2.5348	2.5297		1.7914	1.7909
H17	5.9244	5.4230	4.2523	2.8552	2.2038	1.1109	5.2775	6.6795	6.6085	6.3396	4.5188	3.1767	2.6051	3.1190	2.5569	1.7914		1.7894
H18	5.2359	5.1334	4.2747	2.8565	2.2034	1.1108	4.4115	6.0777	5.7349	6.1574	4.8786	2.6322	3.1601	2.5589	3.1168	1.7909	1.7894

picture of (Z)-hex-2-ene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.963	C1	C2	H10	114.881
C2	C1	H7	113.235	C2	C1	H8	110.874
C2	C1	H9	110.880	C2	C3	C4	128.174
C2	C3	H11	117.134	C3	C2	H10	117.154
C3	C4	C5	113.040	C3	C4	H12	111.102
C3	C4	H13	108.955	C4	C3	H11	114.685
C4	C5	C6	113.122	C4	C5	H14	108.926
C4	C5	H15	109.099	C5	C4	H12	109.259
C5	C4	H13	108.115	C5	C6	H16	111.457
C5	C6	H17	111.369	C5	C6	H18	111.347
C6	C5	H14	109.894	C6	C5	H15	109.605
H7	C1	H8	107.716	H7	C1	H9	107.796
H8	C1	H9	106.009	H12	C4	H13	106.090
H14	C5	H16	93.891	H16	C6	H17	107.590
H16	C6	H18	107.556	H17	C6	H18	107.309

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.055
2	C	-0.053
3	C	-0.018
4	C	0.072
5	C	-0.010
6	C	0.022
7	H	0.006
8	H	0.020
9	H	0.019
10	H	-0.043
11	H	-0.047
12	H	-0.016
13	H	-0.001
14	H	-0.005
15	H	-0.008
16	H	-0.000
17	H	0.004
18	H	0.004

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.038	0.234	-0.004	0.237
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.337	0.835	-0.480
y	0.835	-39.824	-0.016
z	-0.480	-0.016	-41.285

Traceless
	x	y	z
x	1.218	0.835	-0.480
y	0.835	0.487	-0.016
z	-0.480	-0.016	-1.705

Polar
3z²-r²	-3.409
x²-y²	0.487
xy	0.835
xz	-0.480
yz	-0.016

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	14.102	0.656	-0.661
y	0.656	9.929	0.068
z	-0.661	0.068	8.117

<r²> (average value of r²) Å²

<r²>	268.831
(<r²>)^1/2	16.396

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All results from a given calculation for C6H12 ((Z)-hex-2-ene)

using model chemistry: BLYP/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((Z)-hex-2-ene)