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 mPW1PW91/6-31G**

	hartrees
Energy at 0K	-247.195737
Energy at 298.15K	-247.201331
HF Energy	-247.195737
Nuclear repulsion energy	157.458898

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3030	16.21
2	A'	3019	2873	52.09
3	A'	3004	2859	24.10
4	A'	2414	2297	0.59
5	A'	1532	1458	4.73
6	A'	1508	1435	8.85
7	A'	1491	1419	0.97
8	A'	1423	1354	40.88
9	A'	1244	1184	84.11
10	A'	1195	1137	97.15
11	A'	1028	978	33.74
12	A'	966	920	6.81
13	A'	556	529	1.48
14	A'	381	363	2.20
15	A'	182	174	2.34
16	A"	3079	2930	48.44
17	A"	3038	2890	31.85
18	A"	1504	1431	8.97
19	A"	1270	1208	3.55
20	A"	1191	1133	2.53
21	A"	1037	987	1.29
22	A"	384	365	1.82
23	A"	231	220	4.54
24	A"	89	84	0.07

Unscaled Zero Point Vibrational Energy (zpe) 17474.3 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 16626.8 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 mPW1PW91/6-31G**

A	B	C
0.99609	0.08256	0.07850

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.123	-0.356	0.000
O2	-0.737	-0.605	0.000
C3	0.000	0.584	0.000
C4	1.430	0.269	0.000
N5	2.567	0.054	0.000
H6	-2.617	-1.327	0.000
H7	-2.435	0.204	0.892
H8	-2.435	0.204	-0.892
H9	-0.217	1.201	-0.886
H10	-0.217	1.201	0.886

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4083	2.3214	3.6071	4.7076	1.0894	1.0989	1.0989	2.6159	2.6159
O2	1.4083		1.3983	2.3360	3.3687	2.0143	2.0822	2.0822	2.0778	2.0778
C3	2.3214	1.3983		1.4643	2.6210	3.2402	2.6209	2.6209	1.1016	1.1016
C4	3.6071	2.3360	1.4643		1.1571	4.3501	3.9671	3.9671	2.0895	2.0895
N5	4.7076	3.3687	2.6210	1.1571		5.3648	5.0832	5.0832	3.1383	3.1383
H6	1.0894	2.0143	3.2402	4.3501	5.3648		1.7814	1.7814	3.5969	3.5969
H7	1.0989	2.0822	2.6209	3.9671	5.0832	1.7814		1.7844	3.0129	2.4321
H8	1.0989	2.0822	2.6209	3.9671	5.0832	1.7814	1.7844		2.4321	3.0129
H9	2.6159	2.0778	1.1016	2.0895	3.1383	3.5969	3.0129	2.4321		1.7724
H10	2.6159	2.0778	1.1016	2.0895	3.1383	3.5969	2.4321	3.0129	1.7724

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.607	O2	C1	H6	106.810
O2	C1	H7	111.708	O2	C1	H8	111.708
O2	C3	C4	109.360	O2	C3	H9	111.893
O2	C3	H10	111.893	C3	C4	N5	178.250
C4	C3	H9	108.219	C4	C3	H10	108.219
H6	C1	H7	108.989	H6	C1	H8	108.989
H7	C1	H8	108.566	H9	C3	H10	107.115

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.139
2	O	-0.473
3	C	0.004
4	C	0.346
5	N	-0.477
6	H	0.162
7	H	0.125
8	H	0.125
9	H	0.163
10	H	0.163

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

	x	y	z	Total
	-4.347	1.777	0.000	4.696
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.462	0.689	0.000
y	0.689	-28.756	0.000
z	0.000	0.000	-28.864

Traceless
	x	y	z
x	-6.652	0.689	0.000
y	0.689	3.407	0.000
z	0.000	0.000	3.246

Polar
3z²-r²	6.491
x²-y²	-6.706
xy	0.689
xz	0.000
yz	0.000

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

	x	y	z
x	7.957	-0.004	0.000
y	-0.004	4.616	0.000
z	0.000	0.000	4.359

<r²> (average value of r²) Å²

<r²>	142.027
(<r²>)^1/2	11.917

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-247.198352
Energy at 298.15K	-247.204034
HF Energy	-247.198352
Nuclear repulsion energy	160.268461

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3031	16.81
2	A	3140	2987	4.53
3	A	3100	2950	35.63
4	A	3031	2884	41.19
5	A	3027	2880	27.86
6	A	2396	2280	0.18
7	A	1524	1450	10.20
8	A	1506	1433	7.52
9	A	1498	1425	2.85
10	A	1482	1410	3.28
11	A	1399	1331	15.68
12	A	1322	1258	9.21
13	A	1236	1176	77.69
14	A	1194	1136	30.11
15	A	1185	1127	47.99
16	A	1038	988	8.14
17	A	975	928	29.66
18	A	916	871	19.11
19	A	608	578	2.08
20	A	393	374	2.47
21	A	369	351	1.58
22	A	257	244	10.79
23	A	177	169	3.69
24	A	119	113	9.02

Unscaled Zero Point Vibrational Energy (zpe) 17537.7 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 16687.1 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 mPW1PW91/6-31G**

A	B	C
0.40468	0.11297	0.09551

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.566	-0.764	0.135
O2	1.075	0.431	-0.436
C3	-0.061	0.923	0.207
C4	-1.243	0.056	0.037
N5	-2.160	-0.639	-0.096
H6	2.465	-1.029	-0.420
H7	0.838	-1.581	0.052
H8	1.824	-0.625	1.194
H9	-0.283	1.901	-0.229
H10	0.102	1.063	1.287

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4130	2.3453	2.9281	3.7345	1.0894	1.0966	1.0983	3.2635	2.6088
O2	1.4130		1.3956	2.3961	3.4244	2.0159	2.0844	2.0813	2.0114	2.0772
C3	2.3453	1.3956		1.4759	2.6338	3.2537	2.6657	2.6312	1.0926	1.1007
C4	2.9281	2.3961	1.4759		1.1580	3.8907	2.6487	3.3481	2.0963	2.0936
N5	3.7345	3.4244	2.6338	1.1580		4.6520	3.1461	4.1872	3.1607	3.1499
H6	1.0894	2.0159	3.2537	3.8907	4.6520		1.7810	1.7826	4.0210	3.5877
H7	1.0966	2.0844	2.6657	2.6487	3.1461	1.7810		1.7856	3.6684	3.0091
H8	1.0983	2.0813	2.6312	3.3481	4.1872	1.7826	1.7856		3.5830	2.4127
H9	3.2635	2.0114	1.0926	2.0963	3.1607	4.0210	3.6684	3.5830		1.7740
H10	2.6088	2.0772	1.1007	2.0936	3.1499	3.5877	3.0091	2.4127	1.7740

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.231	O2	C1	H6	106.620
O2	C1	H7	111.691	O2	C1	H8	111.324
O2	C3	C4	113.087	O2	C3	H9	107.244
O2	C3	H10	112.092	C3	C4	N5	179.060
C4	C3	H9	108.479	C4	C3	H10	107.809
H6	C1	H7	109.118	H6	C1	H8	109.138
H7	C1	H8	108.884	H9	C3	H10	107.964

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.155
2	O	-0.463
3	C	-0.034
4	C	0.339
5	N	-0.475
6	H	0.158
7	H	0.147
8	H	0.124
9	H	0.193
10	H	0.164

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

	x	y	z	Total
	2.520	1.228	1.419	3.142
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.703	-5.535	0.589
y	-5.535	-27.522	0.578
z	0.589	0.578	-29.320

Traceless
	x	y	z
x	-7.282	-5.535	0.589
y	-5.535	4.990	0.578
z	0.589	0.578	2.292

Polar
3z²-r²	4.585
x²-y²	-8.182
xy	-5.535
xz	0.589
yz	0.578

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

	x	y	z
x	6.755	0.480	0.188
y	0.480	5.426	0.210
z	0.188	0.210	4.346

<r²> (average value of r²) Å²

<r²>	122.319
(<r²>)^1/2	11.060

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)