CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A₁

Energy calculated at B1B95/3-21G*

	hartrees
Energy at 0K	-384.028592
Energy at 298.15K	-384.042398
HF Energy	-384.028592
Nuclear repulsion energy	369.635069

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 B1B95/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3543	3383	18.53
2	A	3150	3008	30.36
3	A	3150	3008	74.62
4	A	3145	3003	2.98
5	A	3123	2982	2.80
6	A	3111	2971	4.81
7	A	3097	2957	22.25
8	A	3088	2948	4.83
9	A	3086	2947	2.60
10	A	3073	2934	39.34
11	A	3070	2932	10.78
12	A	3054	2916	8.43
13	A	1814	1733	172.86
14	A	1569	1499	9.23
15	A	1565	1495	10.51
16	A	1556	1486	7.48
17	A	1545	1476	0.78
18	A	1540	1470	0.47
19	A	1510	1442	24.30
20	A	1460	1395	7.65
21	A	1428	1364	48.51
22	A	1410	1346	4.54
23	A	1396	1333	32.64
24	A	1375	1313	0.69
25	A	1372	1310	0.06
26	A	1348	1287	1.56
27	A	1330	1270	0.18
28	A	1299	1241	15.73
29	A	1260	1204	0.01
30	A	1171	1118	1.70
31	A	1161	1109	68.60
32	A	1120	1069	172.95
33	A	1082	1034	1.82
34	A	1067	1019	30.69
35	A	1021	975	28.11
36	A	1014	969	0.12
37	A	933	891	5.01
38	A	883	843	7.13
39	A	874	834	1.33
40	A	781	746	1.76
41	A	745	712	16.90
42	A	666	636	116.91
43	A	629	601	24.76
44	A	533	509	35.14
45	A	508	485	33.57
46	A	404	386	0.87
47	A	306	292	2.78
48	A	244	233	0.01
49	A	229	218	2.03
50	A	143	137	0.00
51	A	124	118	0.17
52	A	98	93	0.80
53	A	61	58	0.00
54	A	47	45	0.16

Unscaled Zero Point Vibrational Energy (zpe) 39155.4 cm^-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 37389.4 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 B1B95/3-21G*

A	B	C
0.24251	0.02190	0.02046

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

Geometric Data calculated at B1B95/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.051	-0.212	0.000
C2	2.711	0.534	-0.000
C3	1.520	-0.434	0.000
C4	0.177	0.302	-0.000
C5	-1.008	-0.660	0.000
C6	-2.306	0.092	-0.000
O7	-3.371	-0.774	0.000
O8	-2.444	1.305	-0.000
H9	4.893	0.486	-0.000
H10	4.134	-0.848	0.886
H11	4.134	-0.849	-0.885
H12	2.645	1.181	-0.882
H13	2.645	1.181	0.882
H14	1.584	-1.083	0.883
H15	1.584	-1.083	-0.882
H16	0.107	0.953	-0.877
H17	0.107	0.953	0.877
H18	-0.990	-1.314	0.878
H19	-0.990	-1.314	-0.878
H20	-4.209	-0.243	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5342	2.5409	3.9082	5.0789	6.3648	7.4439	6.6697	1.0929	1.0939	1.0939	2.1665	2.1665	2.7616	2.7616	4.2047	4.2047	5.2351	5.2351	8.2605
C2	1.5342		1.5344	2.5440	3.9053	5.0361	6.2209	5.2115	2.1829	2.1731	2.1731	1.0956	1.0956	2.1593	2.1593	2.7787	2.7787	4.2290	4.2290	6.9631
C3	2.5409	1.5344		1.5319	2.5380	3.8625	4.9033	4.3288	3.4959	2.7908	2.7908	2.1571	2.1571	1.0971	1.0971	2.1656	2.1656	2.8016	2.8016	5.7326
C4	3.9082	2.5440	1.5319		1.5265	2.4921	3.7080	2.8060	4.7194	4.2151	4.2151	2.7645	2.7645	2.1625	2.1625	1.0944	1.0944	2.1788	2.1788	4.4200
C5	5.0789	3.9053	2.5380	1.5265		1.5008	2.3664	2.4342	6.0108	5.2210	5.2210	4.1849	4.1849	2.7702	2.7702	2.1483	2.1483	1.0951	1.0951	3.2286
C6	6.3648	5.0361	3.8625	2.4921	1.5008		1.3729	1.2210	7.2099	6.5687	6.5687	5.1460	5.1460	4.1584	4.1584	2.7085	2.7085	2.1167	2.1167	1.9322
O7	7.4439	6.2209	4.9033	3.7080	2.3664	1.3729		2.2770	8.3597	7.5579	7.5579	6.3876	6.3876	5.0426	5.0426	3.9817	3.9817	2.5945	2.5945	0.9921
O8	6.6697	5.2115	4.3288	2.8060	2.4342	1.2210	2.2770		7.3821	6.9778	6.9778	5.1663	5.1662	4.7647	4.7647	2.7206	2.7205	3.1216	3.1217	2.3482
H9	1.0929	2.1829	3.4959	4.7194	6.0108	7.2099	8.3597	7.3821		1.7719	1.7719	2.5125	2.5125	3.7668	3.7668	4.8876	4.8876	6.2149	6.2149	9.1312
H10	1.0939	2.1731	2.7908	4.2151	5.2210	6.5687	7.5579	6.9778	1.7719		1.7710	3.0755	2.5171	2.5611	3.1122	4.7505	4.4113	5.1457	5.4396	8.4120
H11	1.0939	2.1731	2.7908	4.2151	5.2210	6.5687	7.5579	6.9778	1.7719	1.7710		2.5171	3.0755	3.1122	2.5611	4.4113	4.7505	5.4396	5.1458	8.4121
H12	2.1665	1.0956	2.1571	2.7645	4.1849	5.1460	6.3876	5.1663	2.5125	3.0755	2.5171		1.7635	3.0602	2.5003	2.5482	3.0964	4.7480	4.4097	7.0562
H13	2.1665	1.0956	2.1571	2.7645	4.1849	5.1460	6.3876	5.1662	2.5125	2.5171	3.0755	1.7635		2.5003	3.0602	3.0964	2.5482	4.4097	4.7480	7.0562
H14	2.7616	2.1593	1.0971	2.1625	2.7702	4.1584	5.0426	4.7647	3.7668	2.5611	3.1122	3.0602	2.5003		1.7654	3.0693	2.5146	2.5847	3.1275	5.9198
H15	2.7616	2.1593	1.0971	2.1625	2.7702	4.1584	5.0426	4.7647	3.7668	3.1122	2.5611	2.5003	3.0602	1.7654		2.5146	3.0693	3.1275	2.5847	5.9198
H16	4.2047	2.7787	2.1656	1.0944	2.1483	2.7085	3.9817	2.7206	4.8876	4.7505	4.4113	2.5482	3.0964	3.0693	2.5146		1.7545	3.0703	2.5189	4.5643
H17	4.2047	2.7787	2.1656	1.0944	2.1483	2.7085	3.9817	2.7205	4.8876	4.4113	4.7505	3.0964	2.5482	2.5146	3.0693	1.7545		2.5189	3.0703	4.5642
H18	5.2351	4.2290	2.8016	2.1788	1.0951	2.1167	2.5945	3.1216	6.2149	5.1457	5.4396	4.7480	4.4097	2.5847	3.1275	3.0703	2.5189		1.7565	3.5042
H19	5.2351	4.2290	2.8016	2.1788	1.0951	2.1167	2.5945	3.1217	6.2149	5.4396	5.1458	4.4097	4.7480	3.1275	2.5847	2.5189	3.0703	1.7565		3.5042
H20	8.2605	6.9631	5.7326	4.4200	3.2286	1.9322	0.9921	2.3482	9.1312	8.4120	8.4121	7.0562	7.0562	5.9198	5.9198	4.5643	4.5642	3.5042	3.5042

picture of Hexanoic acid state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.792	C1	C2	H12	109.814
C1	C2	H13	109.814	C2	C1	H9	111.282
C2	C1	H10	110.438	C2	C1	H11	110.438
C2	C3	C4	112.130	C2	C3	H14	109.146
C2	C3	H15	109.147	C3	C2	H12	109.062
C3	C2	H13	109.062	C3	C4	C5	112.169
C3	C4	H16	109.976	C3	C4	H17	109.976
C4	C3	H14	109.574	C4	C3	H15	109.574
C4	C5	C6	110.818	C4	C5	H18	111.365
C4	C5	H19	111.365	C5	C4	H16	108.995
C5	C4	H17	108.995	C5	C6	O7	110.788
C5	C6	O8	126.550	C6	C5	H18	108.241
C6	C5	H19	108.240	C6	O7	H20	108.498
O7	C6	O8	122.662	H9	C1	H10	108.247
H9	C1	H11	108.247	H10	C1	H11	108.088
H12	C2	H13	107.181	H14	C3	H15	107.139
H16	C4	H17	106.564	H18	C5	H19	106.640

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.604
2	C	-0.427
3	C	-0.407
4	C	-0.404
5	C	-0.522
6	C	0.649
7	O	-0.578
8	O	-0.489
9	H	0.207
10	H	0.204
11	H	0.204
12	H	0.210
13	H	0.210
14	H	0.204
15	H	0.204
16	H	0.227
17	H	0.227
18	H	0.255
19	H	0.255
20	H	0.375

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

	x	y	z	Total
	0.035	-1.215	0.000	1.216
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.907	1.805	-0.000
y	1.805	-54.709	0.001
z	-0.000	0.001	-48.490

Traceless
	x	y	z
x	7.692	1.805	-0.000
y	1.805	-8.510	0.001
z	-0.000	0.001	0.818

Polar
3z²-r²	1.636
x²-y²	10.801
xy	1.805
xz	-0.000
yz	0.001

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

	x	y	z
x	11.896	0.080	0.000
y	0.080	9.124	-0.000
z	0.000	-0.000	7.433

<r²> (average value of r²) Å²

<r²>	505.433
(<r²>)^1/2	22.482

All results from a given calculation for C₆H₁₂O₂ (Hexanoic acid)

using model chemistry: B1B95/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12O2 (Hexanoic acid)

using model chemistry: B1B95/3-21G*

States and conformations

All results from a given calculation for C₆H₁₂O₂ (Hexanoic acid)