CCCBDB calculation results Page

using model chemistry: mPW1PW91/3-21G*

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 mPW1PW91/3-21G*

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-234.514769
Energy at 298.15K	-234.527071
HF Energy	-234.514769
Nuclear repulsion energy	230.302609

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3025	48.40
2	A	3166	3006	7.21
3	A	3154	2995	18.58
4	A	3145	2986	38.26
5	A	3143	2984	30.10
6	A	3126	2968	1.70
7	A	3109	2953	17.64
8	A	3107	2950	3.05
9	A	3073	2919	25.40
10	A	3065	2911	24.03
11	A	3061	2907	18.88
12	A	3056	2902	14.87
13	A	1755	1666	0.67
14	A	1571	1492	10.53
15	A	1567	1488	10.70
16	A	1562	1483	10.18
17	A	1556	1478	6.00
18	A	1553	1475	4.37
19	A	1540	1462	1.27
20	A	1472	1398	8.12
21	A	1463	1389	4.21
22	A	1460	1387	11.32
23	A	1398	1327	0.93
24	A	1368	1299	0.08
25	A	1347	1279	0.37
26	A	1335	1268	1.12
27	A	1299	1234	0.44
28	A	1201	1140	3.08
29	A	1141	1084	3.99
30	A	1106	1050	0.01
31	A	1098	1042	1.17
32	A	1059	1006	3.55
33	A	1039	986	0.39
34	A	1013	962	8.93
35	A	933	886	2.58
36	A	918	871	11.69
37	A	894	849	6.27
38	A	770	731	3.75
39	A	736	699	46.07
40	A	588	558	9.94
41	A	486	461	1.53
42	A	372	353	0.06
43	A	300	285	0.06
44	A	238	226	0.00
45	A	203	192	0.02
46	A	126	120	0.42
47	A	90	86	0.01
48	A	39	37	0.15

Unscaled Zero Point Vibrational Energy (zpe) 36991.9 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 35127.5 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 mPW1PW91/3-21G*

A	B	C
0.27465	0.05056	0.04648

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.449	0.957	-0.075
C2	1.992	-0.473	-0.143
C3	0.774	-0.942	0.135
C4	-0.429	-0.148	0.565
C5	-1.573	-0.251	-0.464
C6	-2.825	0.508	-0.006
H7	1.644	1.632	0.226
H8	3.272	1.063	0.644
H9	2.826	1.285	-1.052
H10	2.759	-1.182	-0.454
H11	0.597	-2.013	0.034
H12	-0.170	0.906	0.713
H13	-0.790	-0.533	1.531
H14	-1.221	0.146	-1.424
H15	-1.818	-1.309	-0.625
H16	-3.627	0.426	-0.748
H17	-3.197	0.107	0.944
H18	-2.602	1.571	0.138

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5036	2.5410	3.1489	4.2170	5.2935	1.0929	1.0976	1.0975	2.1949	3.5021	2.7347	3.9101	3.9935	4.8631	6.1359	5.7992	5.0926
C2	1.5036		1.3343	2.5438	3.5859	4.9181	2.1662	2.1487	2.1480	1.0894	2.0852	2.7036	3.2476	3.5141	3.9307	5.7224	5.3330	5.0367
C3	2.5410	1.3343		1.5045	2.5187	3.8832	2.7189	3.2428	3.2527	2.0842	1.0902	2.1543	2.1357	2.7565	2.7267	4.6928	4.1859	4.2094
C4	3.1489	2.5438	1.5045		1.5412	2.5488	2.7536	3.8951	3.9070	3.5032	2.1939	1.0961	1.1004	2.1607	2.1661	3.5039	2.8047	2.8036
C5	4.2170	3.5859	2.5187	1.5412		1.5345	3.7904	5.1401	4.6960	4.4303	2.8389	2.1664	2.1608	1.0969	1.0981	2.1816	2.1788	2.1783
C6	5.2935	4.9181	3.8832	2.5488	1.5345		4.6138	6.1566	5.7991	5.8513	4.2508	2.7801	2.7545	2.1708	2.1675	1.0954	1.0964	1.0962
H7	1.0929	2.1662	2.7189	2.7536	3.7904	4.6138		1.7749	1.7752	3.1029	3.7976	2.0129	3.5090	3.6248	4.6220	5.4938	5.1253	4.2471
H8	1.0976	2.1487	3.2428	3.8951	5.1401	6.1566	1.7749		1.7675	2.5511	4.1215	3.4456	4.4533	5.0303	5.7573	7.0664	6.5455	5.9176
H9	1.0975	2.1480	3.2527	3.9070	4.6960	5.7991	1.7752	1.7675		2.5396	4.1263	3.4972	4.8011	4.2208	5.3370	6.5166	6.4529	5.5642
H10	2.1949	1.0894	2.0842	3.5032	4.4303	5.8513	3.1029	2.5511	2.5396		2.3670	3.7814	4.1179	4.3064	4.5823	6.5915	6.2517	6.0559
H11	3.5021	2.0852	1.0902	2.1939	2.8389	4.2508	3.7976	4.1215	4.1263	2.3670		3.0937	2.5209	3.1771	2.6008	4.9398	4.4401	4.8058
H12	2.7347	2.7036	2.1543	1.0961	2.1664	2.7801	2.0129	3.4456	3.4972	3.7814	3.0937		1.7676	2.5003	3.0687	3.7842	3.1393	2.5867
H13	3.9101	3.2476	2.1357	1.1004	2.1608	2.7545	3.5090	4.4533	4.8011	4.1179	2.5209	1.7676		3.0621	2.5109	3.7630	2.5582	3.1066
H14	3.9935	3.5141	2.7565	2.1607	1.0969	2.1708	3.6248	5.0303	4.2208	4.3064	3.1771	2.5003	3.0621		1.7646	2.5142	3.0838	2.5258
H15	4.8631	3.9307	2.7267	2.1661	1.0981	2.1675	4.6220	5.7573	5.3370	4.5823	2.6008	3.0687	2.5109	1.7646		2.5092	2.5229	3.0815
H16	6.1359	5.7224	4.6928	3.5039	2.1816	1.0954	5.4938	7.0664	6.5166	6.5915	4.9398	3.7842	3.7630	2.5142	2.5092		1.7750	1.7745
H17	5.7992	5.3330	4.1859	2.8047	2.1788	1.0964	5.1253	6.5455	6.4529	6.2517	4.4401	3.1393	2.5582	3.0838	2.5229	1.7750		1.7741
H18	5.0926	5.0367	4.2094	2.8036	2.1783	1.0962	4.2471	5.9176	5.5642	6.0559	4.8058	2.5867	3.1066	2.5258	3.0815	1.7745	1.7741

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	127.012	C1	C2	H10	114.724
C2	C1	H7	112.116	C2	C1	H8	110.421
C2	C1	H9	110.367	C2	C3	C4	127.188
C2	C3	H11	118.295	C3	C2	H10	118.264
C3	C4	C5	111.576	C3	C4	H12	110.888
C3	C4	H13	109.162	C4	C3	H11	114.509
C4	C5	C6	111.935	C4	C5	H14	108.812
C4	C5	H15	109.161	C5	C4	H12	109.302
C5	C4	H13	108.615	C5	C6	H16	111.007
C5	C6	H17	110.722	C5	C6	H18	110.694
C6	C5	H14	110.061	C6	C5	H15	109.730
H7	C1	H8	108.241	H7	C1	H9	108.279
H8	C1	H9	107.257	H12	C4	H13	107.171
H14	C5	H16	94.294	H16	C6	H17	108.164
H16	C6	H18	108.126	H17	C6	H18	108.016

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.684
2	C	-0.203
3	C	-0.177
4	C	-0.489
5	C	-0.428
6	C	-0.626
7	H	0.224
8	H	0.227
9	H	0.226
10	H	0.208
11	H	0.206
12	H	0.220
13	H	0.224
14	H	0.224
15	H	0.214
16	H	0.213
17	H	0.211
18	H	0.211

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

	x	y	z	Total
	-0.048	0.198	-0.050	0.209
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.218	0.801	-0.814
y	0.801	-38.481	0.228
z	-0.814	0.228	-40.921

Traceless
	x	y	z
x	1.483	0.801	-0.814
y	0.801	1.089	0.228
z	-0.814	0.228	-2.572

Polar
3z²-r²	-5.144
x²-y²	0.263
xy	0.801
xz	-0.814
yz	0.228

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

	x	y	z
x	11.895	0.738	-0.714
y	0.738	8.412	0.030
z	-0.714	0.030	6.788

<r²> (average value of r²) Å²

<r²>	258.342
(<r²>)^1/2	16.073

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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