CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-247.157278
Energy at 298.15K	-247.162831
HF Energy	-246.855120
Nuclear repulsion energy	157.263270

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3034	15.20
2	A'	3011	2888	53.98
3	A'	3002	2880	21.99
4	A'	2301	2208	0.87
5	A'	1527	1465	5.98
6	A'	1510	1449	5.74
7	A'	1488	1428	0.14
8	A'	1422	1364	36.33
9	A'	1231	1181	38.72
10	A'	1158	1111	145.82
11	A'	995	954	31.96
12	A'	953	914	6.30
13	A'	542	520	1.41
14	A'	376	361	1.95
15	A'	179	171	2.44
16	A"	3064	2940	43.33
17	A"	3032	2909	27.22
18	A"	1504	1443	7.89
19	A"	1271	1219	3.48
20	A"	1190	1141	3.74
21	A"	1041	999	1.94
22	A"	365	350	1.55
23	A"	223	214	3.87
24	A"	87	84	0.02

Unscaled Zero Point Vibrational Energy (zpe) 17316.9 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 16613.9 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 B2PLYP/cc-pVTZ

A	B	C
0.99419	0.08231	0.07826

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.128	-0.366	0.000
O2	-0.733	-0.612	0.000
C3	0.000	0.587	0.000
C4	1.431	0.276	0.000
N5	2.569	0.068	0.000
H6	-2.619	-1.333	0.000
H7	-2.433	0.193	0.890
H8	-2.433	0.193	-0.890
H9	-0.224	1.194	-0.885
H10	-0.224	1.194	0.885

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4165	2.3314	3.6165	4.7168	1.0849	1.0940	1.0940	2.6158	2.6158
O2	1.4165		1.4053	2.3395	3.3713	2.0186	2.0805	2.0805	2.0749	2.0749
C3	2.3314	1.4053		1.4642	2.6206	3.2471	2.6201	2.6201	1.0962	1.0962
C4	3.6165	2.3395	1.4642		1.1568	4.3578	3.9657	3.9657	2.0886	2.0886
N5	4.7168	3.3713	2.6206	1.1568		5.3733	5.0816	5.0816	3.1383	3.1383
H6	1.0849	2.0186	3.2471	4.3578	5.3733		1.7766	1.7766	3.5926	3.5926
H7	1.0940	2.0805	2.6201	3.9657	5.0816	1.7766		1.7797	3.0051	2.4253
H8	1.0940	2.0805	2.6201	3.9657	5.0816	1.7766	1.7797		2.4253	3.0051
H9	2.6158	2.0749	1.0962	2.0886	3.1383	3.5926	3.0051	2.4253		1.7691
H10	2.6158	2.0749	1.0962	2.0886	3.1383	3.5926	2.4253	3.0051	1.7691

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.427	O2	C1	H6	106.855
O2	C1	H7	111.290	O2	C1	H8	111.290
O2	C3	C4	109.224	O2	C3	H9	111.494
O2	C3	H10	111.494	C3	C4	N5	178.168
C4	C3	H9	108.471	C4	C3	H10	108.471
H6	C1	H7	109.248	H6	C1	H8	109.248
H7	C1	H8	108.860	H9	C3	H10	107.591

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.122
2	O	-0.266
3	C	0.028
4	C	-0.086
5	N	-0.032
6	H	0.132
7	H	0.077
8	H	0.077
9	H	0.096
10	H	0.096

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

	x	y	z	Total
	-4.370	1.690	0.000	4.686
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.494	0.677	0.000
y	0.677	-29.505	0.000
z	0.000	0.000	-29.457

Traceless
	x	y	z
x	-7.013	0.677	0.000
y	0.677	3.471	0.000
z	0.000	0.000	3.543

Polar
3z²-r²	7.085
x²-y²	-6.990
xy	0.677
xz	0.000
yz	0.000

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

	x	y	z
x	8.717	0.077	0.000
y	0.077	5.386	0.000
z	0.000	0.000	5.059

<r²> (average value of r²) Å²

<r²>	142.826
(<r²>)^1/2	11.951

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-247.159489
Energy at 298.15K	-247.165145
HF Energy	-246.856896
Nuclear repulsion energy	160.086638

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3035	15.93
2	A	3127	3000	3.93
3	A	3084	2959	31.89
4	A	3022	2899	35.21
5	A	3019	2897	32.19
6	A	2283	2190	1.05
7	A	1523	1461	9.24
8	A	1506	1445	7.37
9	A	1495	1434	3.58
10	A	1485	1425	1.35
11	A	1399	1343	15.05
12	A	1321	1267	6.82
13	A	1226	1176	31.11
14	A	1190	1142	5.31
15	A	1155	1108	118.85
16	A	1038	996	7.25
17	A	943	905	32.03
18	A	900	863	17.19
19	A	597	573	1.65
20	A	390	374	2.84
21	A	357	343	1.13
22	A	253	243	10.33
23	A	175	168	3.29
24	A	115	110	8.17

Unscaled Zero Point Vibrational Energy (zpe) 17382.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 16676.8 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/cc-pVTZ

A	B	C
0.40176	0.11294	0.09535

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.584	-0.756	0.136
O2	1.067	0.428	-0.442
C3	-0.063	0.922	0.208
C4	-1.253	0.054	0.041
N5	-2.164	-0.642	-0.096
H6	2.478	-1.013	-0.422
H7	0.871	-1.581	0.071
H8	1.850	-0.599	1.186
H9	-0.291	1.895	-0.219
H10	0.101	1.048	1.284

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4153	2.3519	2.9518	3.7572	1.0851	1.0927	1.0942	3.2661	2.6017
O2	1.4153		1.3942	2.3990	3.4211	2.0169	2.0830	2.0786	2.0112	2.0728
C3	2.3519	1.3942		1.4821	2.6364	3.2553	2.6753	2.6325	1.0875	1.0956
C4	2.9518	2.3990	1.4821		1.1545	3.9079	2.6810	3.3713	2.0941	2.0900
N5	3.7572	3.4211	2.6364	1.1545		4.6682	3.1821	4.2141	3.1564	3.1454
H6	1.0851	2.0169	3.2553	3.9079	4.6682		1.7739	1.7757	4.0203	3.5788
H7	1.0927	2.0830	2.6753	2.6810	3.1821	1.7739		1.7793	3.6771	2.9966
H8	1.0942	2.0786	2.6325	3.3713	4.2141	1.7757	1.7793		3.5750	2.4045
H9	3.2661	2.0112	1.0875	2.0941	3.1564	4.0203	3.6771	3.5750		1.7695
H10	2.6017	2.0728	1.0956	2.0900	3.1454	3.5788	2.9966	2.4045	1.7695

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.674	O2	C1	H6	106.792
O2	C1	H7	111.659	O2	C1	H8	111.205
O2	C3	C4	113.003	O2	C3	H9	107.633
O2	C3	H10	112.162	C3	C4	N5	178.710
C4	C3	H9	108.188	C4	C3	H10	107.404
H6	C1	H7	109.080	H6	C1	H8	109.142
H7	C1	H8	108.899	H9	C3	H10	108.297

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.087
2	O	-0.303
3	C	0.044
4	C	-0.105
5	N	-0.064
6	H	0.119
7	H	0.087
8	H	0.068
9	H	0.138
10	H	0.103

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

	x	y	z	Total
	2.660	1.313	1.461	3.307
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.749	-5.642	0.653
y	-5.642	-28.175	0.630
z	0.653	0.630	-29.929

Traceless
	x	y	z
x	-7.697	-5.642	0.653
y	-5.642	5.163	0.630
z	0.653	0.630	2.534

Polar
3z²-r²	5.067
x²-y²	-8.574
xy	-5.642
xz	0.653
yz	0.630

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

	x	y	z
x	7.469	0.338	0.159
y	0.338	6.163	0.176
z	0.159	0.176	5.088

<r²> (average value of r²) Å²

<r²>	122.931
(<r²>)^1/2	11.087

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)