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 B3LYP/CEP-31G*

	hartrees
Energy at 0K	-45.789519
Energy at 298.15K	-45.794979
HF Energy	-45.789519
Nuclear repulsion energy	84.442350

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3040	29.70
2	A'	3003	2900	74.30
3	A'	2995	2893	43.15
4	A'	2359	2278	1.07
5	A'	1510	1458	4.34
6	A'	1490	1439	7.19
7	A'	1475	1424	0.90
8	A'	1407	1359	48.42
9	A'	1213	1171	38.02
10	A'	1140	1101	150.40
11	A'	982	949	35.80
12	A'	935	903	8.82
13	A'	527	508	0.94
14	A'	371	358	1.62
15	A'	175	169	1.45
16	A"	3057	2952	62.70
17	A"	3036	2932	48.27
18	A"	1487	1436	8.79
19	A"	1250	1207	1.39
20	A"	1169	1129	1.75
21	A"	1017	982	2.48
22	A"	358	346	0.42
23	A"	224	217	4.40
24	A"	86	83	0.24

Unscaled Zero Point Vibrational Energy (zpe) 17207.3 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 16617.1 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 B3LYP/CEP-31G*

A	B	C
0.96882	0.07984	0.07594

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.162	-0.331	0.000
O2	-0.757	-0.610	0.000
C3	0.000	0.592	0.000
C4	1.458	0.255	0.000
N5	2.613	0.027	0.000
H6	-2.674	-1.304	0.000
H7	-2.461	0.240	0.903
H8	-2.461	0.240	-0.903
H9	-0.206	1.210	-0.898
H10	-0.206	1.210	0.898

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4327	2.3510	3.6669	4.7888	1.0992	1.1091	1.1091	2.6473	2.6473
O2	1.4327		1.4202	2.3772	3.4296	2.0389	2.1072	2.1072	2.1027	2.1027
C3	2.3510	1.4202		1.4961	2.6736	3.2779	2.6451	2.6451	1.1098	1.1098
C4	3.6669	2.3772	1.4961		1.1779	4.4158	4.0213	4.0213	2.1184	2.1184
N5	4.7888	3.4296	2.6736	1.1779		5.4520	5.1583	5.1583	3.1868	3.1868
H6	1.0992	2.0389	3.2779	4.4158	5.4520		1.8008	1.8008	3.6355	3.6355
H7	1.1091	2.1072	2.6451	4.0213	5.1583	1.8008		1.8060	3.0449	2.4548
H8	1.1091	2.1072	2.6451	4.0213	5.1583	1.8008	1.8060		2.4548	3.0449
H9	2.6473	2.1027	1.1098	2.1184	3.1868	3.6355	3.0449	2.4548		1.7970
H10	2.6473	2.1027	1.1098	2.1184	3.1868	3.6355	2.4548	3.0449	1.7970

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.992	O2	C1	H6	106.530
O2	C1	H7	111.362	O2	C1	H8	111.362
O2	C3	C4	109.183	O2	C3	H9	111.847
O2	C3	H10	111.847	C3	C4	N5	178.146
C4	C3	H9	107.845	C4	C3	H10	107.845
H6	C1	H7	109.259	H6	C1	H8	109.259
H7	C1	H8	109.010	H9	C3	H10	108.115

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.370
2	O	-0.198
3	C	-0.245
4	C	-0.441
5	N	0.388
6	H	0.235
7	H	0.152
8	H	0.152
9	H	0.162
10	H	0.162

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

	x	y	z	Total
	-4.570	2.049	0.000	5.008
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.571	0.532	0.000
y	0.532	-29.083	0.000
z	0.000	0.000	-28.847

Traceless
	x	y	z
x	-6.606	0.532	0.000
y	0.532	3.126	0.000
z	0.000	0.000	3.480

Polar
3z²-r²	6.960
x²-y²	-6.488
xy	0.532
xz	0.000
yz	0.000

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

	x	y	z
x	8.201	0.016	0.000
y	0.016	4.628	0.000
z	0.000	0.000	4.333

<r²> (average value of r²) Å²

<r²>	115.917
(<r²>)^1/2	10.766

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-45.792465
Energy at 298.15K	-45.798030
HF Energy	-45.792465
Nuclear repulsion energy	85.883890

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3042	31.83
2	A	3125	3018	9.85
3	A	3077	2971	52.49
4	A	3023	2919	47.63
5	A	3010	2907	57.65
6	A	2339	2258	0.38
7	A	1502	1451	10.75
8	A	1490	1439	5.13
9	A	1483	1432	4.58
10	A	1468	1417	1.81
11	A	1386	1338	23.80
12	A	1302	1257	5.37
13	A	1208	1166	38.70
14	A	1171	1131	4.48
15	A	1144	1105	123.33
16	A	1024	989	8.99
17	A	932	900	35.38
18	A	875	845	26.17
19	A	581	561	1.56
20	A	386	373	3.74
21	A	347	335	0.60
22	A	250	242	9.63
23	A	175	169	3.37
24	A	115	111	9.11

Unscaled Zero Point Vibrational Energy (zpe) 17280.3 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 16687.6 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 B3LYP/CEP-31G*

A	B	C
0.39478	0.10867	0.09210

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.593	-0.779	0.137
O2	1.097	0.438	-0.443
C3	-0.054	0.936	0.213
C4	-1.266	0.056	0.036
N5	-2.207	-0.641	-0.097
H6	2.506	-1.037	-0.419
H7	0.859	-1.601	0.039
H8	1.842	-0.636	1.208
H9	-0.280	1.920	-0.227
H10	0.107	1.060	1.303

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4367	2.3794	2.9803	3.8107	1.0996	1.1065	1.1087	3.3058	2.6363
O2	1.4367		1.4149	2.4408	3.4930	2.0402	2.1086	2.1058	2.0347	2.1006
C3	2.3794	1.4149		1.5087	2.6874	3.2934	2.7022	2.6565	1.1009	1.1084
C4	2.9803	2.4408	1.5087		1.1787	3.9534	2.6945	3.3927	2.1250	2.1208
N5	3.8107	3.4930	2.6874	1.1787		4.7413	3.2164	4.2547	3.2074	3.1953
H6	1.0996	2.0402	3.2934	3.9534	4.7413		1.8003	1.8028	4.0677	3.6218
H7	1.1065	2.1086	2.7022	2.6945	3.2164	1.8003		1.8065	3.7104	3.0404
H8	1.1087	2.1058	2.6565	3.3927	4.2547	1.8028	1.8065		3.6190	2.4282
H9	3.3058	2.0347	1.1009	2.1250	3.2074	4.0677	3.7104	3.6190		1.7966
H10	2.6363	2.1006	1.1084	2.1208	3.1953	3.6218	3.0404	2.4282	1.7966

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.108	O2	C1	H6	106.346
O2	C1	H7	111.355	O2	C1	H8	110.993
O2	C3	C4	113.166	O2	C3	H9	107.294
O2	C3	H10	112.141	C3	C4	N5	179.473
C4	C3	H9	108.018	C4	C3	H10	107.270
H6	C1	H7	109.375	H6	C1	H8	109.440
H7	C1	H8	109.273	H9	C3	H10	108.817

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.437
2	O	-0.194
3	C	-0.132
4	C	-0.578
5	N	0.389
6	H	0.226
7	H	0.187
8	H	0.162
9	H	0.228
10	H	0.150

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

	x	y	z	Total
	2.653	1.128	1.603	3.299
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.267	-5.691	0.840
y	-5.691	-27.637	0.674
z	0.840	0.674	-29.468

Traceless
	x	y	z
x	-7.715	-5.691	0.840
y	-5.691	5.231	0.674
z	0.840	0.674	2.484

Polar
3z²-r²	4.969
x²-y²	-8.630
xy	-5.691
xz	0.840
yz	0.674

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

	x	y	z
x	7.019	0.543	0.163
y	0.543	5.483	0.225
z	0.163	0.225	4.366

<r²> (average value of r²) Å²

<r²>	100.976
(<r²>)^1/2	10.049

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)