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 PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-246.956037
Energy at 298.15K	-246.961521
HF Energy	-246.956037
Nuclear repulsion energy	156.049779

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	3040	16.28
2	A'	2921	2872	56.54
3	A'	2891	2844	29.88
4	A'	2295	2257	0.33
5	A'	1495	1470	4.32
6	A'	1470	1445	9.46
7	A'	1447	1423	1.53
8	A'	1372	1350	36.24
9	A'	1186	1167	30.99
10	A'	1132	1114	136.70
11	A'	975	959	29.56
12	A'	934	919	5.85
13	A'	533	524	1.25
14	A'	370	364	1.70
15	A'	174	171	2.03
16	A"	2969	2920	54.43
17	A"	2912	2864	38.58
18	A"	1463	1439	8.32
19	A"	1220	1200	3.19
20	A"	1151	1132	2.04
21	A"	1005	988	0.99
22	A"	370	363	1.24
23	A"	238	234	3.99
24	A"	89	87	0.04

Unscaled Zero Point Vibrational Energy (zpe) 16851.2 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 16573.1 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 PBEPBEultrafine/6-31G*

A	B	C
0.97409	0.08132	0.07729

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

Geometric Data calculated at PBEPBEultrafine/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	-2.641	-1.333	0.000
H7	-2.449	0.215	0.901
H8	-2.449	0.215	-0.901
H9	-0.227	1.210	-0.894
H10	-0.227	1.210	0.894

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4219	2.3350	3.6295	4.7447	1.1001	1.1106	1.1106	2.6262	2.6262
O2	1.4219		1.4144	2.3542	3.3982	2.0295	2.1042	2.1042	2.1003	2.1003
C3	2.3350	1.4144		1.4700	2.6420	3.2637	2.6356	2.6356	1.1142	1.1142
C4	3.6295	2.3542	1.4700		1.1723	4.3831	3.9894	3.9894	2.1078	2.1078
N5	4.7447	3.3982	2.6420	1.1723		5.4119	5.1204	5.1204	3.1710	3.1710
H6	1.1001	2.0295	3.2637	4.3831	5.4119		1.8013	1.8013	3.6181	3.6181
H7	1.1106	2.1042	2.6356	3.9894	5.1204	1.8013		1.8024	3.0248	2.4344
H8	1.1106	2.1042	2.6356	3.9894	5.1204	1.8013	1.8024		2.4344	3.0248
H9	2.6262	2.1003	1.1142	2.1078	3.1710	3.6181	3.0248	2.4344		1.7882
H10	2.6262	2.1003	1.1142	2.1078	3.1710	3.6181	2.4344	3.0248	1.7882

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.821	O2	C1	H6	106.464
O2	C1	H7	111.784	O2	C1	H8	111.784
O2	C3	C4	109.390	O2	C3	H9	111.780
O2	C3	H10	111.780	C3	C4	N5	178.422
C4	C3	H9	108.517	C4	C3	H10	108.517
H6	C1	H7	109.136	H6	C1	H8	109.136
H7	C1	H8	108.473	H9	C3	H10	106.735

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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
	-4.161	1.644	0.000	4.474
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.441	0.685	0.000
y	0.685	-28.913	0.000
z	0.000	0.000	-29.072

Traceless
	x	y	z
x	-6.449	0.685	0.000
y	0.685	3.344	0.000
z	0.000	0.000	3.105

Polar
3z²-r²	6.209
x²-y²	-6.529
xy	0.685
xz	0.000
yz	0.000

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

	x	y	z
x	8.400	0.017	0.000
y	0.017	4.751	0.000
z	0.000	0.000	4.449

<r²> (average value of r²) Å²

<r²>	144.018
(<r²>)^1/2	12.001

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-246.958856
Energy at 298.15K	-246.964405
HF Energy	-246.958856
Nuclear repulsion energy	158.875535

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3095	3044	16.69
2	A	3039	2989	5.17
3	A	2999	2950	36.74
4	A	2936	2888	46.88
5	A	2916	2868	32.49
6	A	2275	2238	0.05
7	A	1487	1463	10.07
8	A	1465	1441	7.10
9	A	1452	1428	2.41
10	A	1439	1415	3.34
11	A	1352	1330	13.91
12	A	1276	1255	6.03
13	A	1180	1161	20.26
14	A	1151	1132	6.44
15	A	1121	1103	112.82
16	A	1002	985	6.21
17	A	925	909	28.92
18	A	883	869	15.49
19	A	584	574	2.14
20	A	382	376	2.37
21	A	351	346	1.09
22	A	249	245	8.41
23	A	174	171	3.89
24	A	116	114	7.95

Unscaled Zero Point Vibrational Energy (zpe) 16924.4 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 16645.1 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 PBEPBEultrafine/6-31G*

A	B	C
0.39318	0.11197	0.09441

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.565	-0.777	0.140
O2	1.086	0.434	-0.445
C3	-0.061	0.935	0.210
C4	-1.251	0.068	0.043
N5	-2.167	-0.650	-0.101
H6	2.471	-1.051	-0.422
H7	0.823	-1.595	0.058
H8	1.826	-0.635	1.209
H9	-0.272	1.923	-0.234
H10	0.113	1.079	1.300

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4278	2.3627	2.9422	3.7428	1.0998	1.1075	1.1097	3.2875	2.6274
O2	1.4278		1.4131	2.4155	3.4465	2.0304	2.1066	2.1035	2.0267	2.0997
C3	2.3627	1.4131		1.4818	2.6545	3.2793	2.6842	2.6499	1.1034	1.1126
C4	2.9422	2.4155	1.4818		1.1732	3.9140	2.6583	3.3646	2.1152	2.1122
N5	3.7428	3.4465	2.6545	1.1732		4.6664	3.1400	4.2030	3.1980	3.1864
H6	1.0998	2.0304	3.2793	3.9140	4.6664		1.8002	1.8021	4.0502	3.6141
H7	1.1075	2.1066	2.6842	2.6583	3.1400	1.8002		1.8039	3.6957	3.0329
H8	1.1097	2.1035	2.6499	3.3646	4.2030	1.8021	1.8039		3.6090	2.4251
H9	3.2875	2.0267	1.1034	2.1152	3.1980	4.0502	3.6957	3.6090		1.7921
H10	2.6274	2.0997	1.1126	2.1122	3.1864	3.6141	3.0329	2.4251	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	112.542	O2	C1	H6	106.168
O2	C1	H7	111.761	O2	C1	H8	111.368
O2	C3	C4	113.085	O2	C3	H9	106.642
O2	C3	H10	111.927	C3	C4	N5	177.916
C4	C3	H9	108.934	C4	C3	H10	108.162
H6	C1	H7	109.287	H6	C1	H8	109.294
H7	C1	H8	108.897	H9	C3	H10	107.934

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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
	2.452	1.210	1.326	3.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.577	-5.326	0.492
y	-5.326	-27.714	0.512
z	0.492	0.512	-29.468

Traceless
	x	y	z
x	-6.986	-5.326	0.492
y	-5.326	4.809	0.512
z	0.492	0.512	2.177

Polar
3z²-r²	4.355
x²-y²	-7.863
xy	-5.326
xz	0.492
yz	0.512

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

	x	y	z
x	7.069	0.478	0.198
y	0.478	5.634	0.228
z	0.198	0.228	4.450

<r²> (average value of r²) Å²

<r²>	123.664
(<r²>)^1/2	11.120

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)