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/6-31+G**

	hartrees
Energy at 0K	-247.031655
Energy at 298.15K	-247.037162
HF Energy	-246.778690
Nuclear repulsion energy	156.530924

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3048	14.87
2	A'	3039	2894	62.18
3	A'	3029	2885	24.00
4	A'	2304	2194	1.00
5	A'	1537	1464	4.88
6	A'	1521	1449	6.33
7	A'	1496	1425	0.26
8	A'	1426	1358	42.02
9	A'	1234	1175	41.89
10	A'	1159	1104	144.42
11	A'	989	942	35.01
12	A'	956	911	8.90
13	A'	536	510	1.21
14	A'	375	357	1.79
15	A'	177	168	2.19
16	A"	3102	2954	44.20
17	A"	3067	2921	27.22
18	A"	1515	1443	8.79
19	A"	1269	1208	3.51
20	A"	1189	1133	4.20
21	A"	1040	991	2.39
22	A"	354	337	1.26
23	A"	222	212	5.03
24	A"	85	81	0.14

Unscaled Zero Point Vibrational Energy (zpe) 17410.6 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 16581.9 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/6-31+G**

A	B	C
0.98180	0.08161	0.07757

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.139	-0.368	0.000
O2	-0.736	-0.610	0.000
C3	0.000	0.595	0.000
C4	1.434	0.276	0.000
N5	2.582	0.061	0.000
H6	-2.618	-1.344	0.000
H7	-2.444	0.188	0.894
H8	-2.444	0.188	-0.894
H9	-0.224	1.201	-0.889
H10	-0.224	1.201	0.889

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4233	2.3458	3.6307	4.7403	1.0875	1.0963	1.0963	2.6303	2.6303
O2	1.4233		1.4120	2.3443	3.3854	2.0199	2.0861	2.0861	2.0810	2.0810
C3	2.3458	1.4120		1.4692	2.6364	3.2580	2.6337	2.6337	1.0985	1.0985
C4	3.6307	2.3443	1.4692		1.1676	4.3641	3.9806	3.9806	2.0962	2.0962
N5	4.7403	3.3854	2.6364	1.1676		5.3865	5.1061	5.1061	3.1559	3.1559
H6	1.0875	2.0199	3.2580	4.3641	5.3865		1.7831	1.7831	3.6054	3.6054
H7	1.0963	2.0861	2.6337	3.9806	5.1061	1.7831		1.7881	3.0216	2.4398
H8	1.0963	2.0861	2.6337	3.9806	5.1061	1.7831	1.7881		2.4398	3.0216
H9	2.6303	2.0810	1.0985	2.0962	3.1559	3.6054	3.0216	2.4398		1.7771
H10	2.6303	2.0810	1.0985	2.0962	3.1559	3.6054	2.4398	3.0216	1.7771

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.651	O2	C1	H6	106.352
O2	C1	H7	111.113	O2	C1	H8	111.113
O2	C3	C4	108.896	O2	C3	H9	111.366
O2	C3	H10	111.366	C3	C4	N5	178.052
C4	C3	H9	108.584	C4	C3	H10	108.584
H6	C1	H7	109.469	H6	C1	H8	109.469
H7	C1	H8	109.270	H9	C3	H10	107.967

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.148
2	O	-0.354
3	C	0.082
4	C	0.128
5	N	-0.448
6	H	0.159
7	H	0.129
8	H	0.129
9	H	0.162
10	H	0.162

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

	x	y	z	Total
	-4.553	1.952	0.000	4.954
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.851	0.719	0.000
y	0.719	-29.997	0.000
z	0.000	0.000	-29.807

Traceless
	x	y	z
x	-6.949	0.719	0.000
y	0.719	3.332	0.000
z	0.000	0.000	3.617

Polar
3z²-r²	7.234
x²-y²	-6.854
xy	0.719
xz	0.000
yz	0.000

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

	x	y	z
x	8.745	-0.035	0.000
y	-0.035	5.344	0.000
z	0.000	0.000	4.997

<r²> (average value of r²) Å²

<r²>	144.148
(<r²>)^1/2	12.006

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-247.033983
Energy at 298.15K	-247.039605
HF Energy	-246.780598
Nuclear repulsion energy	159.344316

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3049	15.44
2	A	3161	3011	3.65
3	A	3121	2972	33.12
4	A	3050	2905	39.35
5	A	3047	2902	34.65
6	A	2284	2175	1.00
7	A	1533	1460	10.17
8	A	1518	1446	7.65
9	A	1505	1433	3.59
10	A	1495	1424	0.89
11	A	1402	1335	18.73
12	A	1319	1257	6.58
13	A	1227	1169	37.22
14	A	1191	1135	6.82
15	A	1158	1103	116.24
16	A	1038	989	7.75
17	A	940	895	39.03
18	A	901	858	18.87
19	A	591	563	1.91
20	A	388	370	3.06
21	A	347	331	0.94
22	A	252	240	11.57
23	A	175	166	3.84
24	A	117	111	9.46

Unscaled Zero Point Vibrational Energy (zpe) 17481.1 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 16649.0 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/6-31+G**

A	B	C
0.39708	0.11208	0.09445

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.597	-0.758	0.136
O2	1.071	0.428	-0.441
C3	-0.065	0.925	0.208
C4	-1.257	0.053	0.039
N5	-2.182	-0.644	-0.095
H6	2.494	-1.006	-0.427
H7	0.887	-1.590	0.066
H8	1.862	-0.601	1.189
H9	-0.288	1.901	-0.227
H10	0.101	1.056	1.286

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4198	2.3661	2.9685	3.7868	1.0879	1.0957	1.0971	3.2788	2.6173
O2	1.4198		1.3991	2.4068	3.4420	2.0199	2.0884	2.0836	2.0152	2.0780
C3	2.3661	1.3991		1.4874	2.6523	3.2676	2.6926	2.6468	1.0905	1.0988
C4	2.9685	2.4068	1.4874		1.1650	3.9255	2.7011	3.3885	2.1033	2.0989
N5	3.7868	3.4420	2.6523	1.1650		4.7011	3.2146	4.2428	3.1743	3.1630
H6	1.0879	2.0199	3.2676	3.9255	4.7011		1.7795	1.7815	4.0279	3.5933
H7	1.0957	2.0884	2.6926	2.7011	3.2146	1.7795		1.7864	3.6940	3.0177
H8	1.0971	2.0836	2.6468	3.3885	4.2428	1.7815	1.7864		3.5895	2.4203
H9	3.2788	2.0152	1.0905	2.1033	3.1743	4.0279	3.6940	3.5895		1.7753
H10	2.6173	2.0780	1.0988	2.0989	3.1630	3.5933	3.0177	2.4203	1.7753

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.140	O2	C1	H6	106.560
O2	C1	H7	111.592	O2	C1	H8	111.106
O2	C3	C4	112.951	O2	C3	H9	107.431
O2	C3	H10	112.029	C3	C4	N5	179.165
C4	C3	H9	108.371	C4	C3	H10	107.551
H6	C1	H7	109.166	H6	C1	H8	109.242
H7	C1	H8	109.110	H9	C3	H10	108.370

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.202
2	O	-0.368
3	C	0.036
4	C	0.217
5	N	-0.466
6	H	0.155
7	H	0.151
8	H	0.125
9	H	0.187
10	H	0.165

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

	x	y	z	Total
	2.647	1.266	1.632	3.357
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.395	-6.038	0.843
y	-6.038	-28.364	0.740
z	0.843	0.740	-30.344

Traceless
	x	y	z
x	-8.041	-6.038	0.843
y	-6.038	5.506	0.740
z	0.843	0.740	2.535

Polar
3z²-r²	5.070
x²-y²	-9.032
xy	-6.038
xz	0.843
yz	0.740

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

	x	y	z
x	7.568	0.576	0.163
y	0.576	6.140	0.192
z	0.163	0.192	5.101

<r²> (average value of r²) Å²

<r²>	124.099
(<r²>)^1/2	11.140

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B2PLYP/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)