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 B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-247.270788
Energy at 298.15K	-247.276333
HF Energy	-247.270788
Nuclear repulsion energy	156.605271

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 B3LYPultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3043	16.22
2	A'	2973	2884	55.87
3	A'	2958	2870	25.20
4	A'	2373	2302	0.43
5	A'	1487	1443	4.72
6	A'	1465	1421	7.16
7	A'	1453	1409	0.93
8	A'	1393	1351	46.99
9	A'	1211	1175	58.88
10	A'	1159	1124	130.89
11	A'	995	965	32.97
12	A'	952	923	6.84
13	A'	546	529	1.32
14	A'	376	365	1.72
15	A'	179	174	1.94
16	A"	3025	2934	53.39
17	A"	2987	2897	37.47
18	A"	1455	1411	7.48
19	A"	1239	1202	3.65
20	A"	1162	1127	3.51
21	A"	1018	987	1.73
22	A"	375	364	1.11
23	A"	227	221	3.90
24	A"	85	83	0.05

Unscaled Zero Point Vibrational Energy (zpe) 17114.9 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 16601.5 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.98197	0.08174	0.07771

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.133	-0.372	0.000
O2	-0.737	-0.609	0.000
C3	0.000	0.589	0.000
C4	1.437	0.278	0.000
N5	2.577	0.064	0.000
H6	-2.623	-1.354	0.000
H7	-2.453	0.192	0.899
H8	-2.453	0.192	-0.899
H9	-0.222	1.211	-0.893
H10	-0.222	1.211	0.893

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4158	2.3391	3.6280	4.7303	1.0983	1.1083	1.1083	2.6369	2.6369
O2	1.4158		1.4066	2.3475	3.3819	2.0280	2.0962	2.0962	2.0915	2.0915
C3	2.3391	1.4066		1.4702	2.6305	3.2645	2.6423	2.6423	1.1103	1.1103
C4	3.6280	2.3475	1.4702		1.1606	4.3754	3.9930	3.9930	2.1021	2.1021
N5	4.7303	3.3819	2.6305	1.1606		5.3903	5.1116	5.1116	3.1541	3.1541
H6	1.0983	2.0280	3.2645	4.3754	5.3903		1.7970	1.7970	3.6254	3.6254
H7	1.1083	2.0962	2.6423	3.9930	5.1116	1.7970		1.7978	3.0373	2.4526
H8	1.1083	2.0962	2.6423	3.9930	5.1116	1.7970	1.7978		2.4526	3.0373
H9	2.6369	2.0915	1.1103	2.1021	3.1541	3.6254	3.0373	2.4526		1.7854
H10	2.6369	2.0915	1.1103	2.1021	3.1541	3.6254	2.4526	3.0373	1.7854

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.946	O2	C1	H6	106.862
O2	C1	H7	111.714	O2	C1	H8	111.714
O2	C3	C4	109.353	O2	C3	H9	111.863
O2	C3	H10	111.863	C3	C4	N5	178.375
C4	C3	H9	108.294	C4	C3	H10	108.294
H6	C1	H7	109.049	H6	C1	H8	109.049
H7	C1	H8	108.391	H9	C3	H10	107.038

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.125
2	O	-0.304
3	C	0.213
4	C	-0.119
5	N	-0.091
6	H	0.044
7	H	0.017
8	H	0.017
9	H	0.050
10	H	0.050

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

	x	y	z	Total
	-4.161	1.606	0.000	4.460
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.593	0.661	0.000
y	0.661	-29.025	0.000
z	0.000	0.000	-29.173

Traceless
	x	y	z
x	-6.494	0.661	0.000
y	0.661	3.358	0.000
z	0.000	0.000	3.136

Polar
3z²-r²	6.273
x²-y²	-6.568
xy	0.661
xz	0.000
yz	0.000

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

	x	y	z
x	8.233	0.067	0.000
y	0.067	4.833	0.000
z	0.000	0.000	4.540

<r²> (average value of r²) Å²

<r²>	143.480
(<r²>)^1/2	11.978

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-247.273262
Energy at 298.15K	-247.278898
HF Energy	-247.273262
Nuclear repulsion energy	159.245083

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 B3LYPultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3045	16.52
2	A	3097	3004	5.26
3	A	3051	2959	37.44
4	A	2986	2896	47.44
5	A	2980	2891	28.64
6	A	2355	2284	0.12
7	A	1479	1435	10.25
8	A	1460	1416	0.96
9	A	1456	1412	7.83
10	A	1439	1396	3.14
11	A	1374	1333	18.94
12	A	1297	1258	9.92
13	A	1205	1169	45.58
14	A	1163	1128	13.44
15	A	1151	1117	101.51
16	A	1019	988	7.62
17	A	945	916	30.87
18	A	898	871	17.84
19	A	596	579	1.72
20	A	387	375	2.68
21	A	363	352	0.94
22	A	253	245	8.92
23	A	175	170	3.07
24	A	116	113	7.62

Unscaled Zero Point Vibrational Energy (zpe) 17191.3 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 16675.6 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.40414	0.11068	0.09400

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.593	-0.758	0.136
O2	1.075	0.433	-0.442
C3	-0.068	0.921	0.210
C4	-1.257	0.052	0.038
N5	-2.178	-0.643	-0.096
H6	2.486	-1.025	-0.444
H7	0.865	-1.589	0.084
H8	1.880	-0.601	1.194
H9	-0.292	1.906	-0.228
H10	0.097	1.059	1.298

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4211	2.3629	2.9644	3.7797	1.0982	1.1057	1.1077	3.2833	2.6244
O2	1.4211		1.4038	2.4116	3.4439	2.0288	2.0993	2.0957	2.0211	2.0916
C3	2.3629	1.4038		1.4825	2.6438	3.2771	2.6806	2.6607	1.1005	1.1091
C4	2.9644	2.4116	1.4825		1.1614	3.9251	2.6830	3.4061	2.1068	2.1057
N5	3.7797	3.4439	2.6438	1.1614		4.6929	3.1918	4.2582	3.1733	3.1647
H6	1.0982	2.0288	3.2771	3.9251	4.6929		1.7958	1.7979	4.0441	3.6172
H7	1.1057	2.0993	2.6806	2.6830	3.1918	1.7958		1.8000	3.6943	3.0123
H8	1.1077	2.0957	2.6607	3.4061	4.2582	1.7979	1.8000		3.6082	2.4376
H9	3.2833	2.0211	1.1005	2.1068	3.1733	4.0441	3.6943	3.6082		1.7874
H10	2.6244	2.0916	1.1091	2.1057	3.1647	3.6172	3.0123	2.4376	1.7874

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.533	O2	C1	H6	106.568
O2	C1	H7	111.755	O2	C1	H8	111.331
O2	C3	C4	113.322	O2	C3	H9	107.000
O2	C3	H10	112.148	C3	C4	N5	179.132
C4	C3	H9	108.401	C4	C3	H10	107.814
H6	C1	H7	109.131	H6	C1	H8	109.176
H7	C1	H8	108.815	H9	C3	H10	107.977

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.106
2	O	-0.297
3	C	0.211
4	C	-0.130
5	N	-0.098
6	H	0.042
7	H	0.036
8	H	0.017
9	H	0.066
10	H	0.047

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

	x	y	z	Total
	2.492	1.196	1.301	3.055
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.703	-5.228	0.515
y	-5.228	-27.940	0.525
z	0.515	0.525	-29.588

Traceless
	x	y	z
x	-6.938	-5.228	0.515
y	-5.228	4.705	0.525
z	0.515	0.525	2.233

Polar
3z²-r²	4.466
x²-y²	-7.762
xy	-5.228
xz	0.515
yz	0.525

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

	x	y	z
x	6.983	0.344	0.186
y	0.344	5.658	0.205
z	0.186	0.205	4.538

<r²> (average value of r²) Å²

<r²>	124.166
(<r²>)^1/2	11.143

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)