CCCBDB calculation results Page

using model chemistry: mPW1PW91/aug-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 mPW1PW91/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.816903
Energy at 298.15K	-235.829117
HF Energy	-235.816903
Nuclear repulsion energy	230.081643

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3045	48.09
2	A	3157	3025	12.04
3	A	3147	3016	9.06
4	A	3136	3005	36.11
5	A	3129	2998	57.39
6	A	3107	2977	13.40
7	A	3103	2974	16.83
8	A	3086	2957	5.12
9	A	3052	2925	34.23
10	A	3049	2922	33.80
11	A	3045	2918	30.27
12	A	3031	2905	19.03
13	A	1753	1680	4.50
14	A	1487	1425	7.63
15	A	1477	1416	7.81
16	A	1472	1411	3.45
17	A	1470	1409	2.45
18	A	1462	1401	0.58
19	A	1455	1394	5.63
20	A	1431	1372	11.65
21	A	1397	1339	3.84
22	A	1385	1327	1.95
23	A	1366	1309	0.20
24	A	1314	1259	0.01
25	A	1293	1239	0.47
26	A	1277	1224	2.58
27	A	1244	1192	0.15
28	A	1168	1119	0.28
29	A	1116	1069	1.02
30	A	1078	1033	1.93
31	A	1059	1015	2.55
32	A	1048	1004	2.23
33	A	1014	972	6.45
34	A	1001	959	1.09
35	A	929	891	4.93
36	A	904	866	6.14
37	A	869	832	3.73
38	A	741	711	2.36
39	A	712	682	34.54
40	A	571	547	7.51
41	A	472	452	1.10
42	A	365	350	0.00
43	A	283	271	0.04
44	A	242	232	0.00
45	A	198	190	0.02
46	A	120	115	0.36
47	A	90	86	0.02
48	A	49	47	0.13

Unscaled Zero Point Vibrational Energy (zpe) 36264.3 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 34752.0 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/aug-cc-pVDZ

A	B	C
0.28439	0.04967	0.04576

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.482	0.941	-0.078
C2	1.995	-0.473	-0.138
C3	0.767	-0.928	0.137
C4	-0.436	-0.138	0.552
C5	-1.589	-0.250	-0.450
C6	-2.835	0.506	-0.010
H7	1.698	1.649	0.208
H8	3.305	1.037	0.644
H9	2.882	1.254	-1.053
H10	2.745	-1.210	-0.438
H11	0.600	-2.005	0.035
H12	-0.182	0.920	0.698
H13	-0.787	-0.508	1.530
H14	-1.248	0.125	-1.426
H15	-1.833	-1.312	-0.600
H16	-3.643	0.407	-0.745
H17	-3.210	0.127	0.952
H18	-2.627	1.577	0.115

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4964	2.5461	3.1746	4.2575	5.3351	1.0949	1.0997	1.0996	2.1965	3.4975	2.7749	3.9209	4.0494	4.8958	6.1844	5.8408	5.1515
C2	1.4964		1.3388	2.5495	3.6042	4.9299	2.1708	2.1470	2.1465	1.0934	2.0794	2.7164	3.2441	3.5409	3.9464	5.7387	5.3511	5.0622
C3	2.5461	1.3388		1.4979	2.5202	3.8793	2.7419	3.2508	3.2644	2.0793	1.0941	2.1519	2.1288	2.7592	2.7294	4.6911	4.1937	4.2179
C4	3.1746	2.5495	1.4979		1.5317	2.5465	2.8053	3.9231	3.9408	3.4999	2.1967	1.0979	1.1026	2.1550	2.1584	3.5021	2.8144	2.8162
C5	4.2575	3.6042	2.5202	1.5317		1.5229	3.8528	5.1776	4.7555	4.4384	2.8469	2.1600	2.1520	1.0995	1.1002	2.1771	2.1761	2.1762
C6	5.3351	4.9299	3.8793	2.5465	1.5229		4.6802	6.1980	5.8598	5.8533	4.2549	2.7766	2.7553	2.1609	2.1583	1.0972	1.0987	1.0986
H7	1.0949	2.1708	2.7419	2.8053	3.8528	4.6802		1.7744	1.7750	3.1129	3.8198	2.0754	3.5466	3.6982	4.6792	5.5661	5.1916	4.3261
H8	1.0997	2.1470	3.2508	3.9231	5.1776	6.1980	1.7744		1.7628	2.5567	4.1166	3.4900	4.4636	5.0849	5.7858	7.1141	6.5854	5.9799
H9	1.0996	2.1465	3.2644	3.9408	4.7555	5.8598	1.7750	1.7628		2.5432	4.1250	3.5454	4.8213	4.2984	5.3877	6.5875	6.5115	5.6405
H10	2.1965	1.0934	2.0793	3.4999	4.4384	5.8533	3.1129	2.5567	2.5432		2.3360	3.7940	4.1040	4.3247	4.5819	6.5965	6.2589	6.0765
H11	3.4975	2.0794	1.0941	2.1967	2.8469	4.2549	3.8198	4.1166	4.1250	2.3360		3.0992	2.5296	3.1764	2.6084	4.9426	4.4606	4.8215
H12	2.7749	2.7164	2.1519	1.0979	2.1600	2.7766	2.0754	3.4900	3.5454	3.7940	3.0992		1.7600	2.5061	3.0649	3.7847	3.1396	2.5974
H13	3.9209	3.2441	2.1288	1.1026	2.1520	2.7553	3.5466	4.4636	4.8213	4.1040	2.5296	1.7600		3.0584	2.5060	3.7643	2.5702	3.1199
H14	4.0494	3.5409	2.7592	2.1550	1.0995	2.1609	3.6982	5.0849	4.2984	4.3247	3.1764	2.5061	3.0584		1.7579	2.5057	3.0822	2.5263
H15	4.8958	3.9464	2.7294	2.1584	1.1002	2.1583	4.6792	5.7858	5.3877	4.5819	2.6084	3.0649	2.5060	1.7579		2.5005	2.5250	3.0805
H16	6.1844	5.7387	4.6911	3.5021	2.1771	1.0972	5.5661	7.1141	6.5875	6.5965	4.9426	3.7847	3.7643	2.5057	2.5005		1.7733	1.7727
H17	5.8408	5.3511	4.1937	2.8144	2.1761	1.0987	5.1916	6.5854	6.5115	6.2589	4.4606	3.1396	2.5702	3.0822	2.5250	1.7733		1.7726
H18	5.1515	5.0622	4.2179	2.8162	2.1762	1.0986	4.3261	5.9799	5.6405	6.0765	4.8215	2.5974	3.1199	2.5263	3.0805	1.7727	1.7726

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	127.721	C1	C2	H10	115.132
C2	C1	H7	112.891	C2	C1	H8	110.656
C2	C1	H9	110.627	C2	C3	C4	127.906
C2	C3	H11	117.097	C3	C2	H10	117.146
C3	C4	C5	112.579	C3	C4	H12	111.057
C3	C4	H13	108.946	C4	C3	H11	114.990
C4	C5	C6	112.948	C4	C5	H14	108.869
C4	C5	H15	109.087	C5	C4	H12	109.343
C5	C4	H13	108.457	C5	C6	H16	111.346
C5	C6	H17	111.179	C5	C6	H18	111.190
C6	C5	H14	109.926	C6	C5	H15	109.677
H7	C1	H8	107.904	H7	C1	H9	107.959
H8	C1	H9	106.547	H12	C4	H13	106.225
H14	C5	H16	93.951	H16	C6	H17	107.717
H16	C6	H18	107.670	H17	C6	H18	107.556

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.122
2	C	0.374
3	C	1.186
4	C	0.507
5	C	0.366
6	C	0.397
7	H	-0.302
8	H	0.003
9	H	0.027
10	H	-0.577
11	H	-0.649
12	H	-0.366
13	H	-0.189
14	H	-0.244
15	H	-0.281
16	H	-0.137
17	H	-0.103
18	H	-0.134

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

	x	y	z	Total
	-0.078	0.251	-0.020	0.263
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.140	0.963	-0.572
y	0.963	-39.433	-0.028
z	-0.572	-0.028	-41.329

Traceless
	x	y	z
x	1.242	0.963	-0.572
y	0.963	0.801	-0.028
z	-0.572	-0.028	-2.043

Polar
3z²-r²	-4.086
x²-y²	0.293
xy	0.963
xz	-0.572
yz	-0.028

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

	x	y	z
x	14.736	0.560	-0.470
y	0.560	10.683	0.049
z	-0.470	0.049	9.562

<r²> (average value of r²) Å²

<r²>	261.876
(<r²>)^1/2	16.183

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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