All results from a given calculation for CH₃CHNOH (Acetaldoxime)

Energy calculated at B2PLYP=FULLultrafine/cc-pVDZ

	hartrees
Energy at 0K	-208.938503
Energy at 298.15K
HF Energy	-208.726022
Nuclear repulsion energy	117.017419

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 B2PLYP=FULLultrafine/cc-pVDZ

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'	3817	3658	93.96	110.34	0.30	0.46
2	A'	3173	3041	10.82	50.85	0.74	0.85
3	A'	3128	2997	13.73	115.67	0.27	0.43
4	A'	3058	2931	20.96	172.70	0.03	0.06
5	A'	1727	1655	0.67	7.96	0.17	0.29
6	A'	1473	1411	11.01	18.64	0.64	0.78
7	A'	1445	1385	9.89	10.35	0.69	0.81
8	A'	1394	1335	19.42	2.29	0.51	0.68
9	A'	1282	1228	53.02	11.67	0.40	0.57
10	A'	1158	1109	3.27	1.78	0.54	0.70
11	A'	1021	978	130.19	0.48	0.24	0.38
12	A'	912	874	15.88	7.42	0.40	0.57
13	A'	567	544	13.79	4.63	0.25	0.40
14	A'	324	310	2.61	0.34	0.70	0.82
15	A"	3125	2994	15.28	101.51	0.75	0.86
16	A"	1469	1408	7.69	13.52	0.75	0.86
17	A"	1074	1029	0.60	0.28	0.75	0.86
18	A"	911	873	8.54	4.97	0.75	0.86
19	A"	411	393	126.48	3.08	0.75	0.86
20	A"	288	276	1.78	0.36	0.75	0.86
21	A"	217	208	0.48	1.32	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15986.5 cm^-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 15318.2 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 B2PLYP=FULLultrafine/cc-pVDZ

A	B	C
1.51858	0.14136	0.13254

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.300	1.304	0.000
C2	0.000	0.565	0.000
N3	0.004	-0.716	0.000
O4	1.318	-1.207	0.000
H5	1.173	-2.162	0.000
H6	-2.137	0.594	0.000
H7	-1.380	1.953	0.886
H8	-1.380	1.953	-0.886
H9	0.950	1.119	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4948	2.4039	3.6270	4.2575	1.0980	1.1019	1.1019	2.2570
C2	1.4948		1.2811	2.2084	2.9688	2.1376	2.1487	2.1487	1.0998
N3	2.4039	1.2811		1.4027	1.8595	2.5103	3.1346	3.1346	2.0647
O4	3.6270	2.2084	1.4027		0.9664	3.8966	4.2486	4.2486	2.3552
H5	4.2575	2.9688	1.8595	0.9664		4.3075	4.9234	4.9234	3.2892
H6	1.0980	2.1376	2.5103	3.8966	4.3075		1.7909	1.7909	3.1316
H7	1.1019	2.1487	3.1346	4.2486	4.9234	1.7909		1.7729	2.6284
H8	1.1019	2.1487	3.1346	4.2486	4.9234	1.7909	1.7729		2.6284
H9	2.2570	1.0998	2.0647	2.3552	3.2892	3.1316	2.6284	2.6284

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N3	119.795		C1	C2	H9	120.122
C2	C1	H6	110.120		C2	C1	H7	110.769
C2	C1	H8	110.769		C2	N3	O4	110.666
N3	C2	H9	120.083		N3	O4	H5	101.842
H6	C1	H7	108.993		H6	C1	H8	108.993
H7	C1	H8	107.122

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.016
2	C	0.008
3	N	-0.096
4	O	-0.196
5	H	0.162
6	H	0.041
7	H	0.047
8	H	0.047
9	H	0.003

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

	x	y	z	Total
	-0.335	0.392	0.000	0.516
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -25.340 -2.047 0.012 y -2.047 -18.793 -0.015 z 0.012 -0.015 -24.935

Traceless   x y z x -3.476 -2.047 0.012 y -2.047 6.344 -0.015 z 0.012 -0.015 -2.868

Polar 3z2-r2 -5.737 x2-y2 -6.547 xy -2.047 xz 0.012 yz -0.015

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

	x	y	z
x	5.288	-1.368	-0.001
y	-1.368	6.782	0.002
z	-0.001	0.002	3.121

<r²> (average value of r²) Ų

<r2>	91.903
(<r2>)1/2	9.587

Energy calculated at B2PLYP=FULLultrafine/cc-pVDZ

	hartrees
Energy at 0K	-208.937936
Energy at 298.15K
HF Energy	-208.725092
Nuclear repulsion energy	119.507049

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 B2PLYP=FULLultrafine/cc-pVDZ

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'	3821	3662	97.05
2	A'	3206	3072	5.48
3	A'	3185	3052	7.62
4	A'	3066	2938	14.26
5	A'	1733	1660	6.04
6	A'	1469	1407	16.92
7	A'	1401	1343	17.17
8	A'	1376	1318	29.93
9	A'	1336	1280	35.55
10	A'	1149	1101	8.46
11	A'	938	899	120.32
12	A'	923	884	16.12
13	A'	673	645	12.83
14	A'	316	303	1.23
15	A"	3129	2998	12.41
16	A"	1480	1418	8.81
17	A"	1060	1016	0.42
18	A"	863	827	11.83
19	A"	503	482	33.23
20	A"	385	369	84.73
21	A"	46	44	0.09

Unscaled Zero Point Vibrational Energy (zpe) 16028.6 cm^-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 15358.6 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 B2PLYP=FULLultrafine/cc-pVDZ

A	B	C
0.59388	0.21070	0.16020

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.449	0.485	0.000
C2	0.000	0.865	0.000
N3	1.022	0.087	0.000
O4	0.653	-1.268	0.000
H5	1.517	-1.699	0.000
H6	-1.572	-0.603	0.000
H7	-1.951	0.906	0.886
H8	-1.951	0.906	-0.886
H9	0.273	1.925	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4982	2.5035	2.7369	3.6838	1.0950	1.1017	1.1017	2.2450
C2	1.4982		1.2843	2.2299	2.9791	2.1505	2.1434	2.1434	1.0950
N3	2.5035	1.2843		1.4045	1.8538	2.6845	3.2091	3.2091	1.9847
O4	2.7369	2.2299	1.4045		0.9661	2.3217	3.5059	3.5059	3.2152
H5	3.6838	2.9791	1.8538	0.9661		3.2776	4.4275	4.4275	3.8319
H6	1.0950	2.1505	2.6845	2.3217	3.2776		1.7905	1.7905	3.1296
H7	1.1017	2.1434	3.2091	3.5059	4.4275	1.7905		1.7713	2.6021
H8	1.1017	2.1434	3.2091	3.5059	4.4275	1.7905	1.7713		2.6021
H9	2.2450	1.0950	1.9847	3.2152	3.8319	3.1296	2.6021	2.6021

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N3	128.080		C1	C2	H9	119.112
C2	C1	H6	111.099		C2	C1	H7	110.126
C2	C1	H8	110.126		C2	N3	O4	111.982
N3	C2	H9	112.808		N3	O4	H5	101.272
H6	C1	H7	109.193		H6	C1	H8	109.193
H7	C1	H8	107.006

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability