CCCBDB calculation results Page

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

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-207.978197
Energy at 298.15K	-207.984407
HF Energy	-207.978197
Nuclear repulsion energy	118.936586

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4192	3800	127.58
2	A'	3270	2964	28.96
3	A'	3254	2950	2.35
4	A'	3166	2869	24.37
5	A'	1939	1758	7.85
6	A'	1601	1451	12.27
7	A'	1576	1428	16.09
8	A'	1527	1384	20.11
9	A'	1416	1283	65.85
10	A'	1244	1128	8.00
11	A'	1145	1038	152.46
12	A'	985	893	2.54
13	A'	612	555	14.86
14	A'	354	321	2.76
15	A"	3212	2911	25.26
16	A"	1597	1448	7.93
17	A"	1203	1090	3.33
18	A"	1009	914	8.16
19	A"	377	342	147.92
20	A"	321	291	5.39
21	A"	214	194	0.22

Unscaled Zero Point Vibrational Energy (zpe) 17107.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 15506.1 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 HF/Def2TZVPP

A	B	C
1.61755	0.14415	0.13563

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.295	1.291	0.000
C2	0.000	0.548	0.000
N3	0.020	-0.697	0.000
O4	1.296	-1.199	0.000
H5	1.186	-2.130	0.000
H6	-2.126	0.602	0.000
H7	-1.362	1.929	0.874
H8	-1.362	1.929	-0.874
H9	0.927	1.101	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4929	2.3831	3.5934	4.2265	1.0799	1.0842	1.0842	2.2301
C2	1.4929		1.2451	2.1752	2.9296	2.1271	2.1272	2.1272	1.0795
N3	2.3831	1.2451		1.3717	1.8485	2.5084	3.0930	3.0930	2.0141
O4	3.5934	2.1752	1.3717		0.9382	3.8674	4.1965	4.1965	2.3294
H5	4.2265	2.9296	1.8485	0.9382		4.2943	4.8719	4.8719	3.2422
H6	1.0799	2.1271	2.5084	3.8674	4.2943		1.7635	1.7635	3.0941
H7	1.0842	2.1272	3.0930	4.1965	4.8719	1.7635		1.7482	2.5860
H8	1.0842	2.1272	3.0930	4.1965	4.8719	1.7635	1.7482		2.5860
H9	2.2301	1.0795	2.0141	2.3294	3.2422	3.0941	2.5860	2.5860

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.740	C1	C2	H9	119.337
C2	C1	H6	110.516	C2	C1	H7	110.253
C2	C1	H8	110.253	C2	N3	O4	112.362
N3	C2	H9	119.922	N3	O4	H5	104.741
H6	C1	H7	109.150	H6	C1	H8	109.150
H7	C1	H8	107.453

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.143
2	C	0.109
3	N	-0.152
4	O	-0.297
5	H	0.227
6	H	0.088
7	H	0.061
8	H	0.061
9	H	0.046

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

	x	y	z	Total
	-0.419	0.809	0.000	0.911
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.591	-1.931	0.000
y	-1.931	-18.827	0.000
z	0.000	0.000	-25.178

Traceless
	x	y	z
x	-3.588	-1.931	0.000
y	-1.931	6.557	0.000
z	0.000	0.000	-2.969

Polar
3z²-r²	-5.938
x²-y²	-6.764
xy	-1.931
xz	0.000
yz	0.000

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

	x	y	z
x	5.360	-1.211	0.000
y	-1.211	6.893	0.000
z	0.000	0.000	3.837

<r²> (average value of r²) Å²

<r²>	90.268
(<r²>)^1/2	9.501

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-207.976654
Energy at 298.15K	-207.982837
HF Energy	-207.976654
Nuclear repulsion energy	121.372422

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4196	3803	131.22
2	A	3310	3000	20.71
3	A	3296	2987	1.48
4	A	3214	2913	22.64
5	A	3170	2873	19.27
6	A	1946	1764	16.09
7	A	1606	1456	8.88
8	A	1597	1448	17.00
9	A	1536	1392	10.58
10	A	1511	1370	57.81
11	A	1475	1337	36.70
12	A	1237	1121	14.14
13	A	1185	1074	1.84
14	A	1076	975	143.27
15	A	968	878	8.78
16	A	968	877	0.52
17	A	728	660	15.15
18	A	533	483	16.80
19	A	390	354	126.18
20	A	337	306	1.51
21	A	61	56	0.01

Unscaled Zero Point Vibrational Energy (zpe) 17170.1 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 15562.9 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 HF/Def2TZVPP

A	B	C
0.62363	0.21274	0.16335

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.418	-0.484	-0.001
C2	-0.504	0.687	-0.007
N3	0.744	0.673	0.007
O4	1.262	-0.604	0.005
H5	2.189	-0.465	-0.047
H6	-0.892	-1.421	0.007
H7	-2.085	-0.432	0.862
H8	-2.082	-0.452	-0.858
H9	-0.910	1.680	-0.005

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4852	2.4518	2.6829	3.6071	1.0745	1.0914	1.0850	2.2229
C2	1.4852		1.2479	2.1877	2.9290	2.1429	2.1226	2.1242	1.0737
N3	2.4518	1.2479		1.3783	1.8400	2.6567	3.1546	3.1624	1.9372
O4	2.6829	2.1877	1.3783		0.9385	2.3036	3.4592	3.4573	3.1529
H5	3.6071	2.9290	1.8400	0.9385		3.2259	4.3693	4.3473	3.7698
H6	1.0745	2.1429	2.6567	2.3036	3.2259		1.7699	1.7612	3.1012
H7	1.0914	2.1226	3.1546	3.4592	4.3693	1.7699		1.7198	2.5671
H8	1.0850	2.1242	3.1624	3.4573	4.3473	1.7612	1.7198		2.5788
H9	2.2229	1.0737	1.9372	3.1529	3.7698	3.1012	2.5671	2.5788

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.339	C1	C2	H9	119.752
C2	C1	H6	112.699	C2	C1	H7	110.001
C2	C1	H8	110.510	C2	N3	O4	112.729
N3	C2	H9	112.896	N3	O4	H5	103.532
H6	C1	H7	109.608	H6	C1	H8	109.282
H7	C1	H8	104.412

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.150
2	C	0.078
3	N	-0.144
4	O	-0.300
5	H	0.225
6	H	0.098
7	H	0.063
8	H	0.063
9	H	0.067

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

	x	y	z	Total
	-0.895	-0.210	-0.000	0.919
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.729	-2.002	-0.001
y	-2.002	-25.754	0.001
z	-0.001	0.001	-25.206

Traceless
	x	y	z
x	6.751	-2.002	-0.001
y	-2.002	-3.787	0.001
z	-0.001	0.001	-2.965

Polar
3z²-r²	-5.929
x²-y²	7.025
xy	-2.002
xz	-0.001
yz	0.001

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

	x	y	z
x	7.076	-0.374	-0.000
y	-0.374	4.857	0.000
z	-0.000	0.000	3.838

<r²> (average value of r²) Å²

<r²>	78.048
(<r²>)^1/2	8.834

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	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 CH3CHNOH (Acetaldoxime)

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)