CCCBDB calculation results Page

using model chemistry: HF/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 HF/3-21G*

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

Geometric Data calculated at HF/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-232.882427
Energy at 298.15K	-232.895055
HF Energy	-232.882427
Nuclear repulsion energy	230.837252

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3323	2999	56.58
2	A	3295	2974	12.71
3	A	3290	2969	18.11
4	A	3266	2948	46.81
5	A	3253	2936	47.53
6	A	3250	2933	13.87
7	A	3229	2914	3.60
8	A	3225	2911	26.03
9	A	3203	2891	20.83
10	A	3194	2883	32.91
11	A	3190	2879	23.00
12	A	3188	2878	24.89
13	A	1879	1696	0.23
14	A	1677	1513	9.82
15	A	1673	1510	8.29
16	A	1670	1507	6.38
17	A	1664	1502	6.01
18	A	1660	1499	2.05
19	A	1652	1491	1.40
20	A	1582	1428	7.31
21	A	1576	1422	1.52
22	A	1573	1420	7.96
23	A	1507	1360	0.55
24	A	1464	1321	0.02
25	A	1451	1310	0.65
26	A	1432	1293	0.88
27	A	1393	1257	0.14
28	A	1286	1161	1.22
29	A	1222	1103	2.51
30	A	1208	1091	0.83
31	A	1176	1061	1.36
32	A	1155	1043	1.34
33	A	1081	976	3.76
34	A	1040	939	3.90
35	A	984	888	2.22
36	A	961	867	15.94
37	A	926	836	3.74
38	A	820	740	5.35
39	A	800	722	37.86
40	A	624	564	8.00
41	A	521	470	1.20
42	A	397	358	0.01
43	A	317	286	0.04
44	A	253	228	0.00
45	A	220	199	0.02
46	A	118	107	0.27
47	A	98	88	0.00
48	A	44	40	0.07

Unscaled Zero Point Vibrational Energy (zpe) 39003.9 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 35204.9 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 HF/3-21G*

A	B	C
0.27319	0.05071	0.04664

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

Geometric Data calculated at HF/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.427	0.978	-0.047
C2	1.978	-0.460	-0.163
C3	0.787	-0.958	0.113
C4	-0.438	-0.217	0.592
C5	-1.541	-0.193	-0.494
C6	-2.823	0.501	0.004
H7	1.640	1.632	0.299
H8	3.261	1.057	0.644
H9	2.770	1.342	-1.011
H10	2.739	-1.136	-0.513
H11	0.637	-2.014	-0.032
H12	-0.200	0.799	0.878
H13	-0.833	-0.716	1.474
H14	-1.159	0.320	-1.369
H15	-1.771	-1.211	-0.792
H16	-3.584	0.512	-0.768
H17	-3.225	-0.015	0.870
H18	-2.615	1.527	0.289

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5106	2.5413	3.1695	4.1609	5.2711	1.0805	1.0863	1.0863	2.1868	3.4868	2.7905	3.9753	3.8775	4.7923	6.0717	5.8111	5.0830
C2	1.5106		1.3192	2.5428	3.5443	4.8984	2.1690	2.1447	2.1437	1.0766	2.0572	2.7220	3.2619	3.4498	3.8746	5.6785	5.3229	5.0249
C3	2.5413	1.3192		1.5101	2.5247	3.8952	2.7328	3.2345	3.2376	2.0571	1.0772	2.1553	2.1296	2.7596	2.7254	4.6953	4.1908	4.2173
C4	3.1695	2.5428	1.5101		1.5473	2.5583	2.7973	3.9136	3.9107	3.4871	2.1849	1.0821	1.0871	2.1568	2.1626	3.5035	2.8078	2.8061
C5	4.1609	3.5443	2.5247	1.5473		1.5404	3.7517	5.0911	4.6050	4.3826	2.8760	2.1591	2.1555	1.0844	1.0855	2.1787	2.1742	2.1743
C6	5.2711	4.8984	3.8952	2.5583	1.5404		4.6126	6.1427	5.7456	5.8206	4.2772	2.7799	2.7569	2.1652	2.1615	1.0844	1.0850	1.0850
H7	1.0805	2.1690	2.7328	2.7973	3.7517	4.6126		1.7550	1.7542	3.0871	3.7965	2.1010	3.6062	3.5118	4.5723	5.4477	5.1675	4.2561
H8	1.0863	2.1447	3.2345	3.9136	5.0911	6.1427	1.7550		1.7497	2.5338	4.0966	3.4791	4.5379	4.9123	5.7036	7.0107	6.5784	5.9061
H9	1.0863	2.1437	3.2376	3.9107	4.6050	5.7456	1.7542	1.7497		2.5280	4.0959	3.5612	4.8359	4.0748	5.2140	6.4124	6.4278	5.5427
H10	2.1868	1.0766	2.0571	3.4871	4.3826	5.8206	3.0871	2.5338	2.5280		2.3288	3.7834	4.1083	4.2479	4.5192	6.5393	6.2240	6.0336
H11	3.4868	2.0572	1.0772	2.1849	2.8760	4.2772	3.7965	4.0966	4.0959	2.3288		3.0726	2.4722	3.2342	2.6491	4.9737	4.4411	4.8189
H12	2.7905	2.7220	2.1553	1.0821	2.1591	2.7799	2.1010	3.4791	3.5612	3.7834	3.0726		1.7462	2.4890	3.0485	3.7735	3.1325	2.5904
H13	3.9753	3.2619	2.1296	1.0871	2.1555	2.7569	3.6062	4.5379	4.8359	4.1083	2.4722	1.7462		3.0433	2.5017	3.7554	2.5653	3.1007
H14	3.8775	3.4498	2.7596	2.1568	1.0844	2.1652	3.5118	4.9123	4.0748	4.2479	3.2342	2.4890	3.0433		1.7474	2.5064	3.0652	2.5158
H15	4.7923	3.8746	2.7254	2.1626	1.0855	2.1615	4.5723	5.7036	5.2140	4.5192	2.6491	3.0485	2.5017	1.7474		2.5016	2.5112	3.0630
H16	6.0717	5.6785	4.6953	3.5035	2.1787	1.0844	5.4477	7.0107	6.4124	6.5393	4.9737	3.7735	3.7554	2.5064	2.5016		1.7571	1.7568
H17	5.8111	5.3229	4.1908	2.8078	2.1742	1.0850	5.1675	6.5784	6.4278	6.2240	4.4411	3.1325	2.5653	3.0652	2.5112	1.7571		1.7573
H18	5.0830	5.0249	4.2173	2.8061	2.1743	1.0850	4.2561	5.9061	5.5427	6.0336	4.8189	2.5904	3.1007	2.5158	3.0630	1.7568	1.7573

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	127.682	C1	C2	H10	114.346
C2	C1	H7	112.607	C2	C1	H8	110.283
C2	C1	H9	110.202	C2	C3	C4	127.860
C2	C3	H11	117.937	C3	C2	H10	117.972
C3	C4	C5	111.326	C3	C4	H12	111.426
C3	C4	H13	109.073	C4	C3	H11	114.190
C4	C5	C6	111.904	C4	C5	H14	108.810
C4	C5	H15	109.196	C5	C4	H12	109.120
C5	C4	H13	108.552	C5	C6	H16	111.015
C5	C6	H17	110.618	C5	C6	H18	110.623
C6	C5	H14	109.943	C6	C5	H15	109.589
H7	C1	H8	108.176	H7	C1	H9	108.107
H8	C1	H9	107.287	H12	C4	H13	107.217
H14	C5	H16	94.359	H16	C6	H17	108.181
H16	C6	H18	108.148	H17	C6	H18	108.152

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.635
2	C	-0.221
3	C	-0.198
4	C	-0.465
5	C	-0.411
6	C	-0.586
7	H	0.214
8	H	0.213
9	H	0.213
10	H	0.215
11	H	0.214
12	H	0.216
13	H	0.216
14	H	0.214
15	H	0.205
16	H	0.201
17	H	0.198
18	H	0.197

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

	x	y	z	Total
	-0.040	0.154	-0.048	0.166
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.541	0.752	-0.774
y	0.752	-39.485	0.275
z	-0.774	0.275	-41.887

Traceless
	x	y	z
x	1.145	0.752	-0.774
y	0.752	1.229	0.275
z	-0.774	0.275	-2.374

Polar
3z²-r²	-4.748
x²-y²	-0.056
xy	0.752
xz	-0.774
yz	0.275

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

	x	y	z
x	11.626	0.837	-0.731
y	0.837	8.192	0.015
z	-0.731	0.015	6.663

<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: HF/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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