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 mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-247.206009
Energy at 298.15K	-247.211584
HF Energy	-247.206009
Nuclear repulsion energy	157.356760

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 mPW1PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3046	13.48
2	A'	3007	2882	51.97
3	A'	2996	2871	23.51
4	A'	2405	2305	0.86
5	A'	1495	1433	5.89
6	A'	1471	1410	8.60
7	A'	1459	1398	0.87
8	A'	1400	1342	45.80
9	A'	1234	1182	112.47
10	A'	1189	1139	75.08
11	A'	1028	985	33.90
12	A'	967	927	6.40
13	A'	555	532	1.27
14	A'	378	362	1.76
15	A'	181	173	2.01
16	A"	3071	2943	46.03
17	A"	3033	2906	32.15
18	A"	1463	1402	8.98
19	A"	1250	1198	3.83
20	A"	1171	1122	3.06
21	A"	1021	978	1.46
22	A"	380	365	1.17
23	A"	224	215	4.05
24	A"	86	83	0.04

Unscaled Zero Point Vibrational Energy (zpe) 17321.1 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 16598.8 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 mPW1PW91/cc-pVDZ

A	B	C
0.99351	0.08254	0.07850

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.122	-0.355	0.000
O2	-0.737	-0.604	0.000
C3	0.000	0.582	0.000
C4	1.430	0.267	0.000
N5	2.568	0.052	0.000
H6	-2.622	-1.330	0.000
H7	-2.436	0.210	0.897
H8	-2.436	0.210	-0.897
H9	-0.216	1.204	-0.891
H10	-0.216	1.204	0.891

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4066	2.3191	3.6054	4.7071	1.0959	1.1057	1.1057	2.6184	2.6184
O2	1.4066		1.3969	2.3359	3.3698	2.0192	2.0865	2.0865	2.0825	2.0825
C3	2.3191	1.3969		1.4640	2.6219	3.2448	2.6223	2.6223	1.1078	1.1078
C4	3.6054	2.3359	1.4640		1.1582	4.3550	3.9688	3.9688	2.0926	2.0926
N5	4.7071	3.3698	2.6219	1.1582		5.3706	5.0859	5.0859	3.1414	3.1414
H6	1.0959	2.0192	3.2448	4.3550	5.3706		1.7919	1.7919	3.6061	3.6061
H7	1.1057	2.0865	2.6223	3.9688	5.0859	1.7919		1.7942	3.0189	2.4325
H8	1.1057	2.0865	2.6223	3.9688	5.0859	1.7919	1.7942		2.4325	3.0189
H9	2.6184	2.0825	1.1078	2.0926	3.1414	3.6061	3.0189	2.4325		1.7819
H10	2.6184	2.0825	1.1078	2.0926	3.1414	3.6061	2.4325	3.0189	1.7819

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.633	O2	C1	H6	106.932
O2	C1	H7	111.742	O2	C1	H8	111.742
O2	C3	C4	109.448	O2	C3	H9	111.973
O2	C3	H10	111.973	C3	C4	N5	178.283
C4	C3	H9	108.110	C4	C3	H10	108.110
H6	C1	H7	108.955	H6	C1	H8	108.955
H7	C1	H8	108.444	H9	C3	H10	107.071

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.068
2	O	-0.317
3	C	0.176
4	C	-0.079
5	N	-0.134
6	H	0.065
7	H	0.037
8	H	0.037
9	H	0.074
10	H	0.074

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

	x	y	z	Total
	-4.230	1.665	0.000	4.546
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.441	0.654	0.000
y	0.654	-28.859	0.000
z	0.000	0.000	-28.979

Traceless
	x	y	z
x	-6.522	0.654	0.000
y	0.654	3.351	0.000
z	0.000	0.000	3.171

Polar
3z²-r²	6.342
x²-y²	-6.582
xy	0.654
xz	0.000
yz	0.000

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

	x	y	z
x	8.109	0.029	0.000
y	0.029	4.759	0.000
z	0.000	0.000	4.483

<r²> (average value of r²) Å²

<r²>	142.144
(<r²>)^1/2	11.922

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-247.208640
Energy at 298.15K	-247.214308
HF Energy	-247.208640
Nuclear repulsion energy	160.093841

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 mPW1PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3048	13.71
2	A	3136	3005	3.74
3	A	3092	2963	33.60
4	A	3019	2894	37.19
5	A	3016	2890	31.67
6	A	2387	2288	0.32
7	A	1487	1425	11.00
8	A	1467	1406	2.22
9	A	1463	1402	8.51
10	A	1445	1384	4.66
11	A	1379	1322	18.06
12	A	1306	1252	13.00
13	A	1227	1176	98.43
14	A	1181	1132	53.56
15	A	1170	1121	6.39
16	A	1026	983	10.95
17	A	974	934	27.29
18	A	917	879	16.55
19	A	607	581	1.84
20	A	387	371	2.63
21	A	368	352	1.14
22	A	253	242	9.58
23	A	174	166	2.98
24	A	117	112	7.90

Unscaled Zero Point Vibrational Energy (zpe) 17388.9 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 16663.8 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 mPW1PW91/cc-pVDZ

A	B	C
0.40720	0.11225	0.09519

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.573	-0.759	0.135
O2	1.075	0.431	-0.438
C3	-0.061	0.918	0.208
C4	-1.245	0.054	0.037
N5	-2.167	-0.636	-0.096
H6	2.469	-1.031	-0.434
H7	0.841	-1.583	0.069
H8	1.849	-0.611	1.195
H9	-0.286	1.901	-0.227
H10	0.101	1.056	1.294

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4114	2.3426	2.9347	3.7497	1.0959	1.1036	1.1052	3.2658	2.6087
O2	1.4114		1.3940	2.3975	3.4300	2.0206	2.0892	2.0857	2.0145	2.0827
C3	2.3426	1.3940		1.4758	2.6348	3.2578	2.6616	2.6381	1.0985	1.1070
C4	2.9347	2.3975	1.4758		1.1591	3.8982	2.6514	3.3698	2.0980	2.0967
N5	3.7497	3.4300	2.6348	1.1591		4.6660	3.1584	4.2187	3.1607	3.1524
H6	1.0959	2.0206	3.2578	3.8982	4.6660		1.7913	1.7929	4.0293	3.5989
H7	1.1036	2.0892	2.6616	2.6514	3.1584	1.7913		1.7961	3.6734	3.0014
H8	1.1052	2.0857	2.6381	3.3698	4.2187	1.7929	1.7961		3.5905	2.4174
H9	3.2658	2.0145	1.0985	2.0980	3.1607	4.0293	3.6734	3.5905		1.7828
H10	2.6087	2.0827	1.1070	2.0967	3.1524	3.5989	3.0014	2.4174	1.7828

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.233	O2	C1	H6	106.710
O2	C1	H7	111.750	O2	C1	H8	111.362
O2	C3	C4	113.291	O2	C3	H9	107.255
O2	C3	H10	112.258	C3	C4	N5	179.357
C4	C3	H9	108.285	C4	C3	H10	107.692
H6	C1	H7	109.057	H6	C1	H8	109.087
H7	C1	H8	108.808	H9	C3	H10	107.869

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.053
2	O	-0.312
3	C	0.170
4	C	-0.091
5	N	-0.138
6	H	0.063
7	H	0.057
8	H	0.037
9	H	0.091
10	H	0.071

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

	x	y	z	Total
	2.524	1.210	1.325	3.097
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.610	-5.237	0.542
y	-5.237	-27.679	0.544
z	0.542	0.544	-29.409

Traceless
	x	y	z
x	-7.066	-5.237	0.542
y	-5.237	4.831	0.544
z	0.542	0.544	2.235

Polar
3z²-r²	4.470
x²-y²	-7.931
xy	-5.237
xz	0.542
yz	0.544

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

	x	y	z
x	6.877	0.374	0.187
y	0.374	5.580	0.205
z	0.187	0.205	4.480

<r²> (average value of r²) Å²

<r²>	122.740
(<r²>)^1/2	11.079

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: mPW1PW91/cc-pVDZ

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: mPW1PW91/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)