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 HF/6-31G(2df,p)

	hartrees
Energy at 0K	-245.819517
Energy at 298.15K	-245.825313
HF Energy	-245.819517
Nuclear repulsion energy	158.742736

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	2973	28.16
2	A'	3162	2863	33.11
3	A'	3142	2845	39.64
4	A'	2616	2369	2.67
5	A'	1641	1486	2.87
6	A'	1622	1469	5.60
7	A'	1611	1458	0.05
8	A'	1548	1402	66.75
9	A'	1360	1231	99.16
10	A'	1277	1157	142.45
11	A'	1098	994	37.77
12	A'	1004	909	11.39
13	A'	598	542	3.88
14	A'	408	370	3.60
15	A'	200	181	3.53
16	A"	3199	2897	62.42
17	A"	3197	2895	25.29
18	A"	1617	1464	6.49
19	A"	1381	1250	4.68
20	A"	1288	1166	5.39
21	A"	1133	1026	2.28
22	A"	423	383	4.73
23	A"	228	207	4.93
24	A"	90	81	0.03

Unscaled Zero Point Vibrational Energy (zpe) 18563.3 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 16809.0 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 HF/6-31G(2df,p)

A	B	C
1.01515	0.08341	0.07936

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.116	-0.370	0.000
O2	-0.735	-0.576	0.000
C3	0.000	0.592	0.000
C4	1.437	0.260	0.000
N5	2.545	0.044	0.000
H6	-2.584	-1.344	0.000
H7	-2.434	0.178	0.885
H8	-2.434	0.178	-0.885
H9	-0.205	1.200	-0.880
H10	-0.205	1.200	0.880

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.3962	2.3242	3.6075	4.6785	1.0809	1.0887	1.0887	2.6247	2.6247
O2	1.3962		1.3803	2.3265	3.3374	2.0025	2.0592	2.0592	2.0514	2.0514
C3	2.3242	1.3803		1.4746	2.6030	3.2292	2.6231	2.6231	1.0885	1.0885
C4	3.6075	2.3265	1.4746		1.1288	4.3286	3.9715	3.9715	2.0862	2.0862
N5	4.6785	3.3374	2.6030	1.1288		5.3131	5.0586	5.0586	3.1096	3.1096
H6	1.0809	2.0025	3.2292	4.3286	5.3131		1.7671	1.7671	3.5924	3.5924
H7	1.0887	2.0592	2.6231	3.9715	5.0586	1.7671		1.7703	3.0214	2.4523
H8	1.0887	2.0592	2.6231	3.9715	5.0586	1.7671	1.7703		2.4523	3.0214
H9	2.6247	2.0514	1.0885	2.0862	3.1096	3.5924	3.0214	2.4523		1.7594
H10	2.6247	2.0514	1.0885	2.0862	3.1096	3.5924	2.4523	3.0214	1.7594

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.671	O2	C1	H6	107.198
O2	C1	H7	111.328	O2	C1	H8	111.328
O2	C3	C4	109.112	O2	C3	H9	111.849
O2	C3	H10	111.849	C3	C4	N5	177.969
C4	C3	H9	108.021	C4	C3	H10	108.021
H6	C1	H7	109.072	H6	C1	H8	109.072
H7	C1	H8	108.788	H9	C3	H10	107.846

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.185
2	O	-0.423
3	C	-0.091
4	C	0.147
5	N	-0.206
6	H	0.168
7	H	0.131
8	H	0.131
9	H	0.164
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
	-4.638	1.832	0.000	4.986
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.563	0.727	0.000
y	0.727	-28.881	0.000
z	0.000	0.000	-28.933

Traceless
	x	y	z
x	-7.656	0.727	0.000
y	0.727	3.867	0.000
z	0.000	0.000	3.789

Polar
3z²-r²	7.578
x²-y²	-7.682
xy	0.727
xz	0.000
yz	0.000

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

	x	y	z
x	7.505	0.016	0.000
y	0.016	4.665	0.000
z	0.000	0.000	4.467

<r²> (average value of r²) Å²

<r²>	141.003
(<r²>)^1/2	11.874

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-245.822069
Energy at 298.15K	-245.827973
HF Energy	-245.822069
Nuclear repulsion energy	161.304598

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	2971	29.42
2	A	3264	2956	10.48
3	A	3212	2908	44.99
4	A	3177	2877	30.10
5	A	3148	2850	40.55
6	A	2604	2358	1.32
7	A	1629	1475	8.50
8	A	1619	1466	0.10
9	A	1617	1465	7.02
10	A	1601	1450	0.36
11	A	1519	1376	28.84
12	A	1431	1296	14.51
13	A	1350	1223	109.49
14	A	1288	1166	19.49
15	A	1274	1154	82.73
16	A	1133	1026	8.46
17	A	1034	936	34.08
18	A	950	860	32.67
19	A	651	589	1.40
20	A	422	382	1.60
21	A	413	374	4.61
22	A	282	256	15.12
23	A	183	166	3.59
24	A	117	106	9.11

Unscaled Zero Point Vibrational Energy (zpe) 18599.4 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 16841.8 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 HF/6-31G(2df,p)

A	B	C
0.42226	0.11169	0.09532

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.606	-0.734	0.132
O2	1.050	0.421	-0.432
C3	-0.069	0.908	0.204
C4	-1.258	0.033	0.032
N5	-2.164	-0.631	-0.087
H6	2.489	-0.972	-0.442
H7	0.915	-1.571	0.085
H8	1.889	-0.566	1.169
H9	-0.301	1.872	-0.226
H10	0.090	1.041	1.271

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4002	2.3471	2.9665	3.7776	1.0798	1.0858	1.0876	3.2492	2.5973
O2	1.4002		1.3770	2.3866	3.3999	2.0024	2.0623	2.0585	1.9938	2.0512
C3	2.3471	1.3770		1.4864	2.6158	3.2401	2.6702	2.6338	1.0807	1.0870
C4	2.9665	2.3866	1.4864		1.1295	3.9085	2.7016	3.3990	2.0896	2.0901
N5	3.7776	3.3999	2.6158	1.1295		4.6792	3.2243	4.2433	3.1237	3.1177
H6	1.0798	2.0024	3.2401	3.9085	4.6792		1.7645	1.7659	3.9901	3.5695
H7	1.0858	2.0623	2.6702	2.7016	3.2243	1.7645		1.7695	3.6650	2.9846
H8	1.0876	2.0585	2.6338	3.3990	4.2433	1.7659	1.7695		3.5614	2.4139
H9	3.2492	1.9938	1.0807	2.0896	3.1237	3.9901	3.6650	3.5614		1.7567
H10	2.5973	2.0512	1.0870	2.0901	3.1177	3.5695	2.9846	2.4139	1.7567

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.370	O2	C1	H6	106.984
O2	C1	H7	111.487	O2	C1	H8	111.054
O2	C3	C4	112.861	O2	C3	H9	107.829
O2	C3	H10	112.174	C3	C4	N5	179.377
C4	C3	H9	107.928	C4	C3	H10	107.613
H6	C1	H7	109.129	H6	C1	H8	109.122
H7	C1	H8	109.007	H9	C3	H10	108.269

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.100
2	O	-0.440
3	C	-0.008
4	C	0.095
5	N	-0.215
6	H	0.138
7	H	0.120
8	H	0.100
9	H	0.171
10	H	0.140

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

	x	y	z	Total
	2.811	1.365	1.461	3.450
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.456	-5.675	0.631
y	-5.675	-27.924	0.606
z	0.631	0.606	-29.475

Traceless
	x	y	z
x	-7.757	-5.675	0.631
y	-5.675	5.042	0.606
z	0.631	0.606	2.715

Polar
3z²-r²	5.430
x²-y²	-8.533
xy	-5.675
xz	0.631
yz	0.606

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

	x	y	z
x	6.627	0.382	0.161
y	0.382	5.397	0.161
z	0.161	0.161	4.474

<r²> (average value of r²) Å²

<r²>	122.707
(<r²>)^1/2	11.077

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: HF/6-31G(2df,p)

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: HF/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)