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 mPW1PW91/6-31G*

	hartrees
Energy at 0K	-247.189431
Energy at 298.15K	-247.195028
HF Energy	-247.189431
Nuclear repulsion energy	157.471088

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3027	17.03
2	A'	3029	2872	52.75
3	A'	3013	2858	23.66
4	A'	2414	2289	0.54
5	A'	1548	1468	4.47
6	A'	1526	1447	8.95
7	A'	1506	1428	0.61
8	A'	1436	1362	42.52
9	A'	1250	1186	75.89
10	A'	1198	1136	105.54
11	A'	1030	977	34.19
12	A'	969	919	7.09
13	A'	556	527	1.51
14	A'	382	362	2.21
15	A'	183	173	2.35
16	A"	3086	2926	50.11
17	A"	3045	2887	34.03
18	A"	1522	1443	9.01
19	A"	1281	1215	3.60
20	A"	1199	1137	2.78
21	A"	1047	993	1.38
22	A"	385	365	1.88
23	A"	234	222	4.62
24	A"	90	85	0.07

Unscaled Zero Point Vibrational Energy (zpe) 17560.4 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 16652.5 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 mPW1PW91/6-31G*

A	B	C
0.99512	0.08259	0.07853

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.122	-0.353	0.000
O2	-0.737	-0.604	0.000
C3	0.000	0.584	0.000
C4	1.430	0.267	0.000
N5	2.567	0.050	0.000
H6	-2.617	-1.324	0.000
H7	-2.432	0.208	0.893
H8	-2.432	0.208	-0.893
H9	-0.219	1.200	-0.887
H10	-0.219	1.200	0.887

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4078	2.3199	3.6064	4.7067	1.0900	1.0994	1.0994	2.6120	2.6120
O2	1.4078		1.3980	2.3360	3.3683	2.0126	2.0811	2.0811	2.0763	2.0763
C3	2.3199	1.3980		1.4651	2.6219	3.2384	2.6183	2.6183	1.1018	1.1018
C4	3.6064	2.3360	1.4651		1.1570	4.3485	3.9651	3.9651	2.0922	2.0922
N5	4.7067	3.3683	2.6219	1.1570		5.3626	5.0810	5.0810	3.1415	3.1415
H6	1.0900	2.0126	3.2384	4.3485	5.3626		1.7835	1.7835	3.5931	3.5931
H7	1.0994	2.0811	2.6183	3.9651	5.0810	1.7835		1.7864	3.0087	2.4259
H8	1.0994	2.0811	2.6183	3.9651	5.0810	1.7835	1.7864		2.4259	3.0087
H9	2.6120	2.0763	1.1018	2.0922	3.1415	3.5931	3.0087	2.4259		1.7732
H10	2.6120	2.0763	1.1018	2.0922	3.1415	3.5931	2.4259	3.0087	1.7732

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.548	O2	C1	H6	106.680
O2	C1	H7	111.622	O2	C1	H8	111.622
O2	C3	C4	109.327	O2	C3	H9	111.767
O2	C3	H10	111.767	C3	C4	N5	178.294
C4	C3	H9	108.353	C4	C3	H10	108.353
H6	C1	H7	109.093	H6	C1	H8	109.093
H7	C1	H8	108.667	H9	C3	H10	107.150

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.270
2	O	-0.453
3	C	-0.109
4	C	0.371
5	N	-0.477
6	H	0.205
7	H	0.164
8	H	0.164
9	H	0.202
10	H	0.202

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

	x	y	z	Total
	-4.332	1.783	0.000	4.685
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.487	0.701	0.000
y	0.701	-28.769	0.000
z	0.000	0.000	-28.872

Traceless
	x	y	z
x	-6.666	0.701	0.000
y	0.701	3.410	0.000
z	0.000	0.000	3.256

Polar
3z²-r²	6.512
x²-y²	-6.717
xy	0.701
xz	0.000
yz	0.000

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

	x	y	z
x	7.861	-0.019	0.000
y	-0.019	4.564	0.000
z	0.000	0.000	4.309

<r²> (average value of r²) Å²

<r²>	141.987
(<r²>)^1/2	11.916

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-247.192048
Energy at 298.15K	-247.197729
HF Energy	-247.192048
Nuclear repulsion energy	160.260233

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3029	17.79
2	A	3147	2984	4.98
3	A	3107	2947	36.87
4	A	3040	2883	43.10
5	A	3034	2877	26.80
6	A	2396	2272	0.15
7	A	1541	1461	10.42
8	A	1523	1444	7.88
9	A	1513	1435	2.72
10	A	1499	1421	2.57
11	A	1412	1339	16.56
12	A	1332	1263	9.17
13	A	1243	1179	70.36
14	A	1201	1139	25.18
15	A	1191	1129	60.92
16	A	1047	993	7.74
17	A	978	927	30.74
18	A	917	870	19.83
19	A	608	577	2.05
20	A	395	374	2.41
21	A	370	351	1.60
22	A	258	245	10.81
23	A	178	169	3.70
24	A	119	113	8.93

Unscaled Zero Point Vibrational Energy (zpe) 17621.4 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 16710.4 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 mPW1PW91/6-31G*

A	B	C
0.40501	0.11289	0.09548

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.566	-0.764	0.136
O2	1.075	0.430	-0.437
C3	-0.060	0.923	0.207
C4	-1.244	0.057	0.038
N5	-2.161	-0.638	-0.096
H6	2.466	-1.027	-0.420
H7	0.839	-1.582	0.052
H8	1.823	-0.622	1.195
H9	-0.278	1.901	-0.230
H10	0.107	1.063	1.286

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4125	2.3446	2.9292	3.7360	1.0900	1.0971	1.0989	3.2615	2.6060
O2	1.4125		1.3954	2.3965	3.4247	2.0144	2.0836	2.0802	2.0093	2.0754
C3	2.3446	1.3954		1.4767	2.6346	3.2525	2.6657	2.6285	1.0929	1.1010
C4	2.9292	2.3965	1.4767		1.1580	3.8921	2.6500	3.3477	2.0989	2.0967
N5	3.7360	3.4247	2.6346	1.1580		4.6544	3.1479	4.1877	3.1636	3.1535
H6	1.0900	2.0144	3.2525	3.8921	4.6544		1.7828	1.7845	4.0172	3.5839
H7	1.0971	2.0836	2.6657	2.6500	3.1479	1.7828		1.7876	3.6680	3.0085
H8	1.0989	2.0802	2.6285	3.3477	4.1877	1.7845	1.7876		3.5789	2.4066
H9	3.2615	2.0093	1.0929	2.0989	3.1636	4.0172	3.6680	3.5789		1.7750
H10	2.6060	2.0754	1.1010	2.0967	3.1535	3.5839	3.0085	2.4066	1.7750

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.233	O2	C1	H6	106.500
O2	C1	H7	111.634	O2	C1	H8	111.236
O2	C3	C4	113.080	O2	C3	H9	107.074
O2	C3	H10	111.943	C3	C4	N5	179.041
C4	C3	H9	108.611	C4	C3	H10	107.973
H6	C1	H7	109.203	H6	C1	H8	109.227
H7	C1	H8	108.977	H9	C3	H10	108.003

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.286
2	O	-0.444
3	C	-0.136
4	C	0.354
5	N	-0.475
6	H	0.200
7	H	0.187
8	H	0.163
9	H	0.234
10	H	0.203

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

	x	y	z	Total
	2.519	1.225	1.419	3.140
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.715	-5.518	0.586
y	-5.518	-27.549	0.571
z	0.586	0.571	-29.327

Traceless
	x	y	z
x	-7.277	-5.518	0.586
y	-5.518	4.973	0.571
z	0.586	0.571	2.304

Polar
3z²-r²	4.609
x²-y²	-8.166
xy	-5.518
xz	0.586
yz	0.571

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

	x	y	z
x	6.683	0.494	0.186
y	0.494	5.356	0.212
z	0.186	0.212	4.296

<r²> (average value of r²) Å²

<r²>	122.358
(<r²>)^1/2	11.062

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: mPW1PW91/6-31G*

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: mPW1PW91/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)