CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31G(2df,p)

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 mPW1PW91/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-235.814206
Energy at 298.15K	-235.826486
HF Energy	-235.814206
Nuclear repulsion energy	230.452879

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3032	50.24
2	A	3158	3015	8.98
3	A	3146	3003	10.69
4	A	3140	2997	31.15
5	A	3133	2991	46.28
6	A	3107	2966	17.91
7	A	3106	2965	16.53
8	A	3086	2947	5.35
9	A	3055	2916	39.99
10	A	3052	2914	18.98
11	A	3050	2912	26.24
12	A	3032	2895	18.52
13	A	1763	1683	2.05
14	A	1510	1442	5.01
15	A	1501	1433	6.66
16	A	1496	1428	4.64
17	A	1492	1425	0.46
18	A	1483	1416	4.72
19	A	1479	1412	0.27
20	A	1441	1375	10.05
21	A	1412	1348	2.12
22	A	1403	1340	3.20
23	A	1380	1318	0.20
24	A	1327	1267	0.02
25	A	1303	1244	1.54
26	A	1292	1234	4.14
27	A	1256	1199	0.11
28	A	1175	1122	0.54
29	A	1121	1070	0.75
30	A	1075	1026	2.27
31	A	1065	1016	1.39
32	A	1063	1015	0.68
33	A	1024	978	0.60
34	A	1013	968	6.99
35	A	930	888	4.07
36	A	906	865	6.04
37	A	874	835	3.55
38	A	748	715	2.32
39	A	726	693	25.19
40	A	570	544	7.98
41	A	476	454	0.85
42	A	365	349	0.03
43	A	287	274	0.05
44	A	246	235	0.01
45	A	200	191	0.04
46	A	139	133	0.28
47	A	94	89	0.01
48	A	56	54	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36464.7 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 34812.9 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.28647	0.04968	0.04581

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.485	0.936	-0.080
C2	1.990	-0.474	-0.136
C3	0.767	-0.923	0.139
C4	-0.436	-0.134	0.552
C5	-1.588	-0.250	-0.451
C6	-2.836	0.503	-0.009
H7	1.710	1.647	0.207
H8	3.309	1.030	0.636
H9	2.882	1.246	-1.052
H10	2.737	-1.208	-0.434
H11	0.593	-1.994	0.040
H12	-0.186	0.922	0.695
H13	-0.787	-0.498	1.527
H14	-1.250	0.123	-1.425
H15	-1.829	-1.310	-0.601
H16	-3.641	0.406	-0.742
H17	-3.208	0.125	0.948
H18	-2.629	1.570	0.117

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4951	2.5405	3.1738	4.2580	5.3385	1.0908	1.0956	1.0955	2.1872	3.4892	2.7806	3.9170	4.0521	4.8907	6.1846	5.8414	5.1569
C2	1.4951		1.3319	2.5447	3.5990	4.9256	2.1677	2.1443	2.1438	1.0883	2.0718	2.7155	3.2374	3.5382	3.9369	5.7321	5.3439	5.0580
C3	2.5405	1.3319		1.4967	2.5190	3.8774	2.7391	3.2442	3.2559	2.0713	1.0892	2.1494	2.1269	2.7580	2.7264	4.6876	4.1896	4.2131
C4	3.1738	2.5447	1.4967		1.5321	2.5456	2.8101	3.9223	3.9356	3.4917	2.1865	1.0941	1.0988	2.1531	2.1568	3.4986	2.8123	2.8113
C5	4.2580	3.5990	2.5190	1.5321		1.5231	3.8617	5.1768	4.7522	4.4294	2.8348	2.1573	2.1490	1.0955	1.0964	2.1753	2.1733	2.1730
C6	5.3385	4.9256	3.8774	2.5456	1.5231		4.6926	6.2008	5.8597	5.8447	4.2417	2.7739	2.7497	2.1588	2.1562	1.0930	1.0944	1.0943
H7	1.0908	2.1677	2.7391	2.8101	3.8617	4.6926		1.7665	1.7671	3.1016	3.8125	2.0875	3.5468	3.7085	4.6820	5.5751	5.2014	4.3409
H8	1.0956	2.1443	3.2442	3.9223	5.1768	6.2008	1.7665		1.7546	2.5459	4.1081	3.4966	4.4616	5.0848	5.7792	7.1129	6.5869	5.9850
H9	1.0955	2.1438	3.2559	3.9356	4.7522	5.8597	1.7671	1.7546		2.5351	4.1149	3.5455	4.8126	4.2988	5.3787	6.5850	6.5078	5.6435
H10	2.1872	1.0883	2.0713	3.4917	4.4294	5.8447	3.1016	2.5459	2.5351		2.3320	3.7883	4.0951	4.3185	4.5697	6.5864	6.2473	6.0676
H11	3.4892	2.0718	1.0892	2.1865	2.8348	4.2417	3.8125	4.1081	4.1149	2.3320		3.0880	2.5211	3.1656	2.5967	4.9292	4.4454	4.8052
H12	2.7806	2.7155	2.1494	1.0941	2.1573	2.7739	2.0875	3.4966	3.5455	3.7883	3.0880		1.7521	2.5028	3.0590	3.7779	3.1360	2.5933
H13	3.9170	3.2374	2.1269	1.0988	2.1490	2.7497	3.5468	4.4616	4.8126	4.0951	2.5211	1.7521		3.0519	2.5049	3.7566	2.5663	3.1079
H14	4.0521	3.5382	2.7580	2.1531	1.0955	2.1588	3.7085	5.0848	4.2988	4.3185	3.1656	2.5028	3.0519		1.7504	2.5027	3.0757	2.5244
H15	4.8907	3.9369	2.7264	2.1568	1.0964	2.1562	4.6820	5.7792	5.3787	4.5697	2.5967	3.0590	2.5049	1.7504		2.4995	2.5217	3.0739
H16	6.1846	5.7321	4.6876	3.4986	2.1753	1.0930	5.5751	7.1129	6.5850	6.5864	4.9292	3.7779	3.7566	2.5027	2.4995		1.7663	1.7658
H17	5.8414	5.3439	4.1896	2.8123	2.1733	1.0944	5.2014	6.5869	6.5078	6.2473	4.4454	3.1360	2.5663	3.0757	2.5217	1.7663		1.7645
H18	5.1569	5.0580	4.2131	2.8113	2.1730	1.0943	4.3409	5.9850	5.6435	6.0676	4.8052	2.5933	3.1079	2.5244	3.0739	1.7658	1.7645

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	127.871	C1	C2	H10	114.775
C2	C1	H7	112.982	C2	C1	H8	110.778
C2	C1	H9	110.748	C2	C3	C4	128.121
C2	C3	H11	117.331	C3	C2	H10	117.353
C3	C4	C5	112.534	C3	C4	H12	111.167
C3	C4	H13	109.098	C4	C3	H11	114.538
C4	C5	C6	112.855	C4	C5	H14	108.915
C4	C5	H15	109.153	C5	C4	H12	109.325
C5	C4	H13	108.409	C5	C6	H16	111.444
C5	C6	H17	111.201	C5	C6	H18	111.181
C6	C5	H14	109.975	C6	C5	H15	109.719
H7	C1	H8	107.792	H7	C1	H9	107.854
H8	C1	H9	106.407	H12	C4	H13	106.064
H14	C5	H16	93.990	H16	C6	H17	107.707
H16	C6	H18	107.665	H17	C6	H18	107.452

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.498
2	C	-0.078
3	C	-0.076
4	C	-0.283
5	C	-0.221
6	C	-0.451
7	H	0.146
8	H	0.152
9	H	0.151
10	H	0.114
11	H	0.112
12	H	0.125
13	H	0.131
14	H	0.132
15	H	0.125
16	H	0.140
17	H	0.139
18	H	0.140

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

	x	y	z	Total
	-0.042	0.179	-0.027	0.186
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.157	0.784	-0.567
y	0.784	-38.428	0.016
z	-0.567	0.016	-40.135

Traceless
	x	y	z
x	1.125	0.784	-0.567
y	0.784	0.718	0.016
z	-0.567	0.016	-1.842

Polar
3z²-r²	-3.685
x²-y²	0.271
xy	0.784
xz	-0.567
yz	0.016

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

	x	y	z
x	12.997	0.629	-0.607
y	0.629	9.190	0.030
z	-0.607	0.030	7.691

<r²> (average value of r²) Å²

<r²>	260.885
(<r²>)^1/2	16.152

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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