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 PBEPBE/6-31G*

	hartrees
Energy at 0K	-246.956050
Energy at 298.15K	-246.961538
HF Energy	-246.956050
Nuclear repulsion energy	156.049141

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3046	16.28
2	A'	2921	2880	56.50
3	A'	2893	2851	29.84
4	A'	2295	2262	0.33
5	A'	1495	1474	4.24
6	A'	1470	1449	9.74
7	A'	1447	1426	1.41
8	A'	1375	1355	36.28
9	A'	1187	1170	30.38
10	A'	1132	1116	136.80
11	A'	975	961	29.60
12	A'	935	922	5.85
13	A'	534	526	1.26
14	A'	370	365	1.70
15	A'	175	173	2.02
16	A"	2970	2928	54.36
17	A"	2913	2871	38.61
18	A"	1463	1442	8.35
19	A"	1223	1206	3.18
20	A"	1152	1135	2.03
21	A"	1005	991	1.00
22	A"	370	365	1.25
23	A"	237	234	3.98
24	A"	90	88	0.04

Unscaled Zero Point Vibrational Energy (zpe) 16858.6 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 16617.5 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 PBEPBE/6-31G*

A	B	C
0.97420	0.08132	0.07729

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.138	-0.354	0.000
O2	-0.741	-0.620	0.000
C3	0.000	0.585	0.000
C4	1.437	0.275	0.000
N5	2.589	0.059	0.000
H6	-2.642	-1.332	0.000
H7	-2.449	0.216	0.901
H8	-2.449	0.216	-0.901
H9	-0.227	1.209	-0.894
H10	-0.227	1.209	0.894

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4220	2.3345	3.6292	4.7447	1.1001	1.1106	1.1106	2.6253	2.6253
O2	1.4220		1.4146	2.3544	3.3985	2.0295	2.1043	2.1043	2.1003	2.1003
C3	2.3345	1.4146		1.4699	2.6420	3.2635	2.6351	2.6351	1.1142	1.1142
C4	3.6292	2.3544	1.4699		1.1723	4.3834	3.9890	3.9890	2.1078	2.1078
N5	4.7447	3.3985	2.6420	1.1723		5.4124	5.1200	5.1200	3.1710	3.1710
H6	1.1001	2.0295	3.2635	4.3834	5.4124		1.8012	1.8012	3.6173	3.6173
H7	1.1106	2.1043	2.6351	3.9890	5.1200	1.8012		1.8025	3.0239	2.4333
H8	1.1106	2.1043	2.6351	3.9890	5.1200	1.8012	1.8025		2.4333	3.0239
H9	2.6253	2.1003	1.1142	2.1078	3.1710	3.6173	3.0239	2.4333		1.7883
H10	2.6253	2.1003	1.1142	2.1078	3.1710	3.6173	2.4333	3.0239	1.7883

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.772	O2	C1	H6	106.463
O2	C1	H7	111.790	O2	C1	H8	111.790
O2	C3	C4	109.400	O2	C3	H9	111.765
O2	C3	H10	111.765	C3	C4	N5	178.421
C4	C3	H9	108.525	C4	C3	H10	108.525
H6	C1	H7	109.127	H6	C1	H8	109.127
H7	C1	H8	108.479	H9	C3	H10	106.741

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.258
2	O	-0.399
3	C	-0.124
4	C	0.369
5	N	-0.454
6	H	0.190
7	H	0.153
8	H	0.153
9	H	0.185
10	H	0.185

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

	x	y	z	Total
	-4.160	1.645	0.000	4.474
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.441	0.682	0.000
y	0.682	-28.916	0.000
z	0.000	0.000	-29.072

Traceless
	x	y	z
x	-6.447	0.682	0.000
y	0.682	3.340	0.000
z	0.000	0.000	3.106

Polar
3z²-r²	6.213
x²-y²	-6.525
xy	0.682
xz	0.000
yz	0.000

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

	x	y	z
x	8.401	0.017	0.000
y	0.017	4.750	0.000
z	0.000	0.000	4.449

<r²> (average value of r²) Å²

<r²>	144.014
(<r²>)^1/2	12.001

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-246.958861
Energy at 298.15K	-246.964413
HF Energy	-246.958861
Nuclear repulsion energy	158.876715

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3095	3050	16.73
2	A	3039	2995	5.20
3	A	2998	2955	36.72
4	A	2935	2894	46.88
5	A	2915	2873	32.62
6	A	2275	2243	0.05
7	A	1487	1466	10.06
8	A	1465	1444	7.30
9	A	1452	1432	2.15
10	A	1439	1418	3.41
11	A	1352	1333	13.90
12	A	1276	1258	6.06
13	A	1180	1163	21.43
14	A	1151	1135	5.74
15	A	1123	1107	112.47
16	A	1002	988	6.23
17	A	925	912	28.89
18	A	883	870	15.62
19	A	584	576	2.13
20	A	383	377	2.39
21	A	352	347	1.09
22	A	249	246	8.39
23	A	174	171	3.87
24	A	117	115	7.96

Unscaled Zero Point Vibrational Energy (zpe) 16925.3 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 16683.3 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 PBEPBE/6-31G*

A	B	C
0.39314	0.11198	0.09442

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.566	-0.777	0.140
O2	1.086	0.433	-0.446
C3	-0.061	0.935	0.210
C4	-1.251	0.069	0.044
N5	-2.167	-0.650	-0.101
H6	2.471	-1.051	-0.421
H7	0.824	-1.596	0.058
H8	1.826	-0.634	1.209
H9	-0.272	1.923	-0.233
H10	0.113	1.079	1.300

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4277	2.3626	2.9427	3.7427	1.0998	1.1077	1.1098	3.2875	2.6269
O2	1.4277		1.4128	2.4152	3.4457	2.0305	2.1069	2.1034	2.0267	2.0998
C3	2.3626	1.4128		1.4820	2.6548	3.2792	2.6853	2.6491	1.1035	1.1127
C4	2.9427	2.4152	1.4820		1.1733	3.9149	2.6601	3.3646	2.1154	2.1123
N5	3.7427	3.4457	2.6548	1.1733		4.6667	3.1410	4.2026	3.1987	3.1866
H6	1.0998	2.0305	3.2792	3.9149	4.6667		1.8002	1.8022	4.0502	3.6136
H7	1.1077	2.1069	2.6853	2.6601	3.1410	1.8002		1.8039	3.6970	3.0335
H8	1.1098	2.1034	2.6491	3.3646	4.2026	1.8022	1.8039		3.6082	2.4239
H9	3.2875	2.0267	1.1035	2.1154	3.1987	4.0502	3.6970	3.6082		1.7921
H10	2.6269	2.0998	1.1127	2.1123	3.1866	3.6136	3.0335	2.4239	1.7921

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.557	O2	C1	H6	106.176
O2	C1	H7	111.784	O2	C1	H8	111.369
O2	C3	C4	113.074	O2	C3	H9	106.660
O2	C3	H10	111.943	C3	C4	N5	177.841
C4	C3	H9	108.932	C4	C3	H10	108.151
H6	C1	H7	109.273	H6	C1	H8	109.292
H7	C1	H8	108.882	H9	C3	H10	107.925

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.277
2	O	-0.388
3	C	-0.150
4	C	0.354
5	N	-0.454
6	H	0.186
7	H	0.176
8	H	0.151
9	H	0.215
10	H	0.186

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

	x	y	z	Total
	2.454	1.211	1.326	3.041
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.573	-5.325	0.492
y	-5.325	-27.714	0.511
z	0.492	0.511	-29.470

Traceless
	x	y	z
x	-6.981	-5.325	0.492
y	-5.325	4.807	0.511
z	0.492	0.511	2.174

Polar
3z²-r²	4.347
x²-y²	-7.859
xy	-5.325
xz	0.492
yz	0.511

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

	x	y	z
x	7.068	0.479	0.198
y	0.479	5.636	0.229
z	0.198	0.229	4.450

<r²> (average value of r²) Å²

<r²>	123.662
(<r²>)^1/2	11.120

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)