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/TZVP

	hartrees
Energy at 0K	-247.045759
Energy at 298.15K	-247.051213
HF Energy	-247.045759
Nuclear repulsion energy	156.346476

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3041	13.00
2	A'	2911	2878	56.93
3	A'	2888	2855	28.86
4	A'	2291	2265	0.26
5	A'	1462	1446	6.32
6	A'	1437	1421	9.03
7	A'	1423	1406	0.98
8	A'	1359	1343	25.87
9	A'	1172	1158	19.15
10	A'	1102	1089	147.07
11	A'	955	944	27.23
12	A'	929	918	11.14
13	A'	531	525	1.20
14	A'	364	360	1.21
15	A'	172	170	1.95
16	A"	2962	2928	49.30
17	A"	2910	2876	29.16
18	A"	1431	1414	9.71
19	A"	1206	1193	2.53
20	A"	1134	1121	2.12
21	A"	986	975	1.51
22	A"	359	355	0.73
23	A"	226	223	4.33
24	A"	85	84	0.05

Unscaled Zero Point Vibrational Energy (zpe) 16684.0 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 16493.8 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 PBEPBEultrafine/TZVP

A	B	C
0.98257	0.08150	0.07751

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.135	-0.380	0.000
O2	-0.733	-0.631	0.000
C3	0.000	0.582	0.000
C4	1.433	0.292	0.000
N5	2.580	0.096	0.000
H6	-2.627	-1.359	0.000
H7	-2.449	0.183	0.900
H8	-2.449	0.183	-0.900
H9	-0.230	1.199	-0.894
H10	-0.230	1.199	0.894

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4251	2.3419	3.6313	4.7388	1.0961	1.1064	1.1064	2.6311	2.6311
O2	1.4251		1.4170	2.3543	3.3909	2.0297	2.1016	2.1016	2.0979	2.0979
C3	2.3419	1.4170		1.4623	2.6249	3.2665	2.6391	2.6391	1.1103	1.1103
C4	3.6313	2.3543	1.4623		1.1629	4.3832	3.9863	3.9863	2.0947	2.0947
N5	4.7388	3.3909	2.6249	1.1629		5.4061	5.1088	5.1088	3.1478	3.1478
H6	1.0961	2.0297	3.2665	4.3832	5.4061		1.7943	1.7943	3.6182	3.6182
H7	1.1064	2.1016	2.6391	3.9863	5.1088	1.7943		1.7998	3.0288	2.4406
H8	1.1064	2.1016	2.6391	3.9863	5.1088	1.7943	1.7998		2.4406	3.0288
H9	2.6311	2.0979	1.1103	2.0947	3.1478	3.6182	3.0288	2.4406		1.7875
H10	2.6311	2.0979	1.1103	2.0947	3.1478	3.6182	2.4406	3.0288	1.7875

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.975	O2	C1	H6	106.494
O2	C1	H7	111.611	O2	C1	H8	111.611
O2	C3	C4	109.691	O2	C3	H9	111.648
O2	C3	H10	111.648	C3	C4	N5	178.258
C4	C3	H9	108.251	C4	C3	H10	108.251
H6	C1	H7	109.104	H6	C1	H8	109.104
H7	C1	H8	108.845	H9	C3	H10	107.219

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.234
2	O	-0.203
3	C	-0.217
4	C	0.037
5	N	-0.046
6	H	0.156
7	H	0.114
8	H	0.114
9	H	0.139
10	H	0.139

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

	x	y	z	Total
	-4.396	1.720	0.000	4.721
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.532	0.645	0.000
y	0.645	-29.771	0.000
z	0.000	0.000	-29.631

Traceless
	x	y	z
x	-6.831	0.645	0.000
y	0.645	3.311	0.000
z	0.000	0.000	3.521

Polar
3z²-r²	7.041
x²-y²	-6.761
xy	0.645
xz	0.000
yz	0.000

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

	x	y	z
x	9.215	0.055	0.000
y	0.055	5.523	0.000
z	0.000	0.000	5.201

<r²> (average value of r²) Å²

<r²>	144.191
(<r²>)^1/2	12.008

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-247.048208
Energy at 298.15K	-247.053751
HF Energy	-247.048208
Nuclear repulsion energy	159.177825

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3042	13.50
2	A	3027	2993	3.06
3	A	2984	2950	33.36
4	A	2922	2889	44.76
5	A	2906	2873	31.05
6	A	2269	2243	0.02
7	A	1455	1439	9.61
8	A	1436	1420	6.85
9	A	1428	1411	4.22
10	A	1411	1395	7.14
11	A	1337	1321	10.78
12	A	1264	1250	4.64
13	A	1166	1153	14.66
14	A	1136	1123	4.00
15	A	1095	1083	119.17
16	A	988	976	6.41
17	A	905	895	32.97
18	A	878	868	13.88
19	A	584	578	1.77
20	A	374	370	2.65
21	A	346	342	0.82
22	A	244	241	9.84
23	A	175	173	3.66
24	A	114	113	8.56

Unscaled Zero Point Vibrational Energy (zpe) 16760.7 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 16569.6 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/TZVP

A	B	C
0.39482	0.11235	0.09458

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.568	-0.777	0.136
O2	1.089	0.443	-0.435
C3	-0.071	0.933	0.208
C4	-1.249	0.060	0.038
N5	-2.160	-0.650	-0.100
H6	2.486	-1.032	-0.406
H7	0.837	-1.596	0.018
H8	1.800	-0.652	1.210
H9	-0.292	1.914	-0.236
H10	0.090	1.078	1.296

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4300	2.3691	2.9397	3.7371	1.0961	1.1041	1.1060	3.2924	2.6397
O2	1.4300		1.4135	2.4150	3.4441	2.0315	2.1044	2.1006	2.0273	2.0969
C3	2.3691	1.4135		1.4755	2.6393	3.2818	2.6938	2.6485	1.1000	1.1093
C4	2.9397	2.4150	1.4755		1.1640	3.9157	2.6637	3.3433	2.1037	2.1005
N5	3.7371	3.4441	2.6393	1.1640		4.6712	3.1450	4.1712	3.1756	3.1623
H6	1.0961	2.0315	3.2818	3.9157	4.6712		1.7935	1.7960	4.0523	3.6171
H7	1.1041	2.1044	2.6938	2.6637	3.1450	1.7935		1.8004	3.6964	3.0566
H8	1.1060	2.1006	2.6485	3.3433	4.1712	1.7960	1.8004		3.6130	2.4336
H9	3.2924	2.0273	1.1000	2.1037	3.1756	4.0523	3.6964	3.6130		1.7871
H10	2.6397	2.0969	1.1093	2.1005	3.1623	3.6171	3.0566	2.4336	1.7871

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.846	O2	C1	H6	106.314
O2	C1	H7	111.645	O2	C1	H8	111.213
O2	C3	C4	113.412	O2	C3	H9	106.861
O2	C3	H10	111.879	C3	C4	N5	178.569
C4	C3	H9	108.665	C4	C3	H10	107.872
H6	C1	H7	109.207	H6	C1	H8	109.291
H7	C1	H8	109.102	H9	C3	H10	107.985

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.239
2	O	-0.218
3	C	-0.141
4	C	-0.066
5	N	-0.065
6	H	0.151
7	H	0.140
8	H	0.110
9	H	0.176
10	H	0.151

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

	x	y	z	Total
	2.511	1.230	1.419	3.136
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.697	-5.695	0.620
y	-5.695	-28.440	0.635
z	0.620	0.635	-30.229

Traceless
	x	y	z
x	-7.363	-5.695	0.620
y	-5.695	5.023	0.635
z	0.620	0.635	2.340

Polar
3z²-r²	4.680
x²-y²	-8.257
xy	-5.695
xz	0.620
yz	0.635

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

	x	y	z
x	7.908	0.549	0.189
y	0.549	6.396	0.246
z	0.189	0.246	5.236

<r²> (average value of r²) Å²

<r²>	123.925
(<r²>)^1/2	11.132

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: PBEPBEultrafine/TZVP

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/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)