CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	OCCO cis	¹A^'
1	2	yes	OCCO trans	¹A^'

Conformer 1 (OCCO cis)

Jump to S1C2

Energy calculated at G3B3

	hartrees
Energy at 0K	-343.137018
Energy at 298.15K	-343.130367
Nuclear repulsion energy	271.149221

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3301	3170	0.53	141.08	0.14	0.25
2	A'	3278	3148	0.52	66.31	0.32	0.49
3	A'	3266	3137	1.64	79.66	0.70	0.82
4	A'	2922	2806	118.14	124.88	0.33	0.49
5	A'	1791	1720	303.25	121.04	0.33	0.49
6	A'	1620	1555	7.22	5.74	0.48	0.65
7	A'	1520	1460	48.52	86.65	0.34	0.51
8	A'	1446	1388	39.36	44.46	0.41	0.58
9	A'	1413	1357	0.06	17.11	0.13	0.22
10	A'	1304	1253	50.13	5.56	0.43	0.60
11	A'	1260	1210	1.48	10.04	0.45	0.62
12	A'	1205	1157	6.70	3.61	0.16	0.28
13	A'	1121	1077	8.18	10.56	0.37	0.54
14	A'	1052	1010	38.59	3.34	0.37	0.54
15	A'	952	914	19.46	6.84	0.13	0.22
16	A'	900	864	10.37	7.00	0.74	0.85
17	A'	768	737	64.35	1.82	0.63	0.77
18	A'	502	482	0.98	8.07	0.32	0.49
19	A'	201	193	5.24	0.94	0.68	0.81
20	A"	1009	969	0.05	6.40	0.75	0.86
21	A"	891	856	1.12	1.34	0.75	0.86
22	A"	837	804	6.62	0.35	0.75	0.86
23	A"	778	747	49.17	0.86	0.75	0.86
24	A"	654	628	1.53	3.08	0.75	0.86
25	A"	609	584	6.64	0.27	0.75	0.86
26	A"	292	280	10.36	0.62	0.75	0.86
27	A"	138	133	1.42	1.77	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17513.4 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 16818.1 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 B3LYP/6-31G*

A	B	C
0.27158	0.06973	0.05548

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.508	-0.900
C2	-0.547	-1.744
C3	-1.730	-1.057
C4	0.000	0.372
C5	-1.374	0.321
C6	0.914	1.505
O7	2.129	1.430
H8	-0.304	-2.797
H9	-2.723	-1.483
H10	-2.041	1.172
H11	0.387	2.484

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3513	2.2435	1.3697	2.2437	2.4384	2.8382	2.0637	3.2834	3.2856	3.3858
C2	1.3513		1.3681	2.1856	2.2247	3.5619	4.1515	1.0800	2.1917	3.2771	4.3298
C3	2.2435	1.3681		2.2436	1.4230	3.6810	4.5907	2.2489	1.0808	2.2509	4.1254
C4	1.3697	2.1856	2.2436		1.3751	1.4554	2.3774	3.1833	3.2948	2.1926	2.1470
C5	2.2437	2.2247	1.4230	1.3751		2.5762	3.6745	3.2960	2.2525	1.0817	2.7895
C6	2.4384	3.5619	3.6810	1.4554	2.5762		1.2172	4.4705	4.7067	2.9740	1.1118
O7	2.8382	4.1515	4.5907	2.3774	3.6745	1.2172		4.8773	5.6593	4.1782	2.0353
H8	2.0637	1.0800	2.2489	3.1833	3.2960	4.4705	4.8773		2.7519	4.3324	5.3256
H9	3.2834	2.1917	1.0808	3.2948	2.2525	4.7067	5.6593	2.7519		2.7417	5.0409
H10	3.2856	3.2771	2.2509	2.1926	1.0817	2.9740	4.1782	4.3324	2.7417		2.7603
H11	3.3858	4.3298	4.1254	2.1470	2.7895	1.1118	2.0353	5.3256	5.0409	2.7603

picture of furfural state 1 conformation 1

More geometry information

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.412
2	C	0.109
3	C	-0.183
4	C	0.295
5	C	-0.182
6	C	0.181
7	O	-0.406
8	H	0.172
9	H	0.156
10	H	0.161
11	H	0.109

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

	x	y	z	Total
	-3.996	-1.187	0.000	4.169
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	191.008
(<r²>)^1/2	13.821

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at G3B3

	hartrees
Energy at 0K	-343.138168
Energy at 298.15K	-343.143422
Nuclear repulsion energy	270.340017

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3301	3170	0.64	151.39	0.14	0.25
2	A'	3288	3158	0.08	36.12	0.29	0.46
3	A'	3271	3141	1.43	91.40	0.68	0.81
4	A'	2945	2828	111.09	134.99	0.33	0.50
5	A'	1785	1714	247.78	92.05	0.35	0.52
6	A'	1626	1561	54.03	18.55	0.36	0.53
7	A'	1510	1450	118.62	156.25	0.31	0.48
8	A'	1460	1402	2.59	7.37	0.75	0.86
9	A'	1415	1359	13.40	29.13	0.40	0.57
10	A'	1278	1228	28.60	4.75	0.47	0.64
11	A'	1240	1191	2.68	2.59	0.40	0.57
12	A'	1192	1145	12.77	4.97	0.13	0.23
13	A'	1124	1080	21.10	13.22	0.36	0.53
14	A'	1045	1003	35.43	1.66	0.23	0.37
15	A'	968	929	7.63	7.23	0.16	0.27
16	A'	900	864	7.50	6.27	0.75	0.86
17	A'	759	728	72.73	3.14	0.59	0.74
18	A'	497	477	1.01	6.50	0.37	0.54
19	A'	204	196	6.47	0.28	0.42	0.59
20	A"	1018	977	0.24	7.58	0.75	0.86
21	A"	901	866	1.59	1.74	0.75	0.86
22	A"	843	810	8.27	0.67	0.75	0.86
23	A"	775	744	45.14	0.81	0.75	0.86
24	A"	644	618	1.35	1.35	0.75	0.86
25	A"	609	585	9.44	0.61	0.75	0.86
26	A"	255	245	11.41	1.66	0.75	0.86
27	A"	161	155	2.69	1.35	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17506.2 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 16811.2 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 B3LYP/6-31G*

A	B	C
0.27306	0.06804	0.05447

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.255	-0.271
C2	1.084	-1.612
C3	-0.246	-1.936
C4	0.000	0.291
C5	-0.950	-0.701
C6	-0.083	1.744
O7	-1.135	2.359
H8	1.989	-2.202
H9	-0.663	-2.933
H10	-2.019	-0.541
H11	0.901	2.258

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3523	2.2417	1.3749	2.2468	2.4181	3.5535	2.0659	3.2813	3.2852	2.5538
C2	1.3523		1.3687	2.1903	2.2295	3.5530	4.5491	1.0799	2.1904	3.2830	3.8750
C3	2.2417	1.3687		2.2403	1.4223	3.6833	4.3858	2.2504	1.0810	2.2563	4.3483
C4	1.3749	2.1903	2.2403		1.3733	1.4552	2.3590	3.1890	3.2914	2.1837	2.1641
C5	2.2468	2.2295	1.4223	1.3733		2.5937	3.0648	3.3005	2.2510	1.0806	3.4904
C6	2.4181	3.5530	3.6833	1.4552	2.5937		1.2192	4.4563	4.7127	2.9950	1.1101
O7	3.5535	4.5491	4.3858	2.3590	3.0648	1.2192		5.5281	5.3128	3.0314	2.0388
H8	2.0659	1.0799	2.2504	3.1890	3.3005	4.4563	5.5281		2.7510	4.3386	4.5910
H9	3.2813	2.1904	1.0810	3.2914	2.2510	4.7127	5.3128	2.7510		2.7497	5.4220
H10	3.2852	3.2830	2.2563	2.1837	1.0806	2.9950	3.0314	4.3386	2.7497		4.0452
H11	2.5538	3.8750	4.3483	2.1641	3.4904	1.1101	2.0388	4.5910	5.4220	4.0452

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.954	O1	C2	H8	115.811
O1	C4	C5	109.722	O1	C4	C6	117.359
C2	O1	C4	106.808	C2	C3	C5	106.015
C2	C3	H9	126.423	C3	C2	H8	133.235
C3	C5	C4	106.501	C3	C5	H10	128.145
C4	C5	H10	125.354	C4	C6	O7	123.550
C4	C6	H11	114.357	C5	C3	H9	127.561
C5	C4	C6	132.919	O7	C6	H11	122.092

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.432
2	C	0.104
3	C	-0.182
4	C	0.287
5	C	-0.164
6	C	0.180
7	O	-0.411
8	H	0.171
9	H	0.156
10	H	0.174
11	H	0.117

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

	x	y	z	Total
	1.439	-3.301	0.000	3.601
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	193.347
(<r²>)^1/2	13.905

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: G3B3

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

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All results from a given calculation for C5H4O2 (furfural)

using model chemistry: G3B3

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)