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	hartrees
Energy at 0K	-286.474685
Energy at 298.15K	-286.482323
HF Energy	-286.474685
Nuclear repulsion energy	215.208059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3023	28.31
2	A'	2993	2950	18.93
3	A'	2910	2868	88.10
4	A'	2901	2859	16.18
5	A'	2293	2260	0.18
6	A'	1500	1479	3.55
7	A'	1476	1455	1.61
8	A'	1464	1443	6.80
9	A'	1416	1396	8.58
10	A'	1380	1360	10.01
11	A'	1349	1330	51.99
12	A'	1124	1108	30.50
13	A'	1089	1074	211.66
14	A'	1010	996	17.31
15	A'	935	922	7.14
16	A'	875	862	8.91
17	A'	546	539	0.86
18	A'	412	406	1.11
19	A'	293	289	1.60
20	A'	127	125	3.08
21	A"	3073	3029	31.53
22	A"	2935	2893	34.18
23	A"	2924	2882	67.01
24	A"	1456	1435	6.84
25	A"	1274	1256	2.37
26	A"	1228	1210	3.58
27	A"	1159	1142	6.69
28	A"	1005	991	1.20
29	A"	814	802	0.60
30	A"	364	359	0.97
31	A"	240	236	0.35
32	A"	106	105	5.93
33	A"	64	63	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.016	2.526	0.000
C2	-1.270	1.029	0.000
O3	0.000	0.364	0.000
C4	-0.148	-1.043	0.000
C5	1.177	-1.670	0.000
N6	2.215	-2.191	0.000
H7	-1.969	3.070	0.000
H8	-0.447	2.818	0.889
H9	-0.447	2.818	-0.889
H10	-1.849	0.727	-0.892
H11	-1.849	0.727	0.892
H12	-0.701	-1.395	-0.891
H13	-0.701	-1.395	0.891

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5186	2.3893	3.6736	4.7354	5.7177	1.0967	1.0955	1.0955	2.1741	2.1741	4.0337	4.0337
C2	1.5186		1.4340	2.3568	3.6439	4.7451	2.1568	2.1610	2.1610	1.1051	1.1051	2.6448	2.6448
O3	2.3893	1.4340		1.4148	2.3504	3.3812	3.3463	2.6484	2.6484	2.0843	2.0843	2.0926	2.0926
C4	3.6736	2.3568	1.4148		1.4659	2.6269	4.4980	3.9737	3.9737	2.6116	2.6116	1.1061	1.1061
C5	4.7354	3.6439	2.3504	1.4659		1.1611	5.6892	4.8555	4.8555	3.9619	3.9619	2.0967	2.0967
N6	5.7177	4.7451	3.3812	2.6269	1.1611		6.7215	5.7415	5.7415	5.0814	5.0814	3.1512	3.1512
H7	1.0967	2.1568	3.3463	4.4980	5.6892	6.7215		1.7807	1.7807	2.5099	2.5099	4.7261	4.7261
H8	1.0955	2.1610	2.6484	3.9737	4.8555	5.7415	1.7807		1.7781	3.0842	2.5180	4.5810	4.2211
H9	1.0955	2.1610	2.6484	3.9737	4.8555	5.7415	1.7807	1.7781		2.5180	3.0842	4.2211	4.5810
H10	2.1741	1.1051	2.0843	2.6116	3.9619	5.0814	2.5099	3.0842	2.5180		1.7838	2.4123	2.9995
H11	2.1741	1.1051	2.0843	2.6116	3.9619	5.0814	2.5099	2.5180	3.0842	1.7838		2.9995	2.4123
H12	4.0337	2.6448	2.0926	1.1061	2.0967	3.1512	4.7261	4.5810	4.2211	2.4123	2.9995		1.7816
H13	4.0337	2.6448	2.0926	1.1061	2.0967	3.1512	4.7261	4.2211	4.5810	2.9995	2.4123	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.252	C1	C2	H10	110.551
C1	C2	H11	110.551	C2	C1	H7	110.234
C2	C1	H8	110.372	C2	C1	H9	110.372
C2	O3	C4	112.788	O3	C2	H10	110.063
O3	C2	H11	110.063	O3	C4	C5	109.487
O3	C4	H12	112.117	O3	C4	H13	112.117
C4	C5	N6	179.120	C5	C4	H12	107.836
C5	C4	H13	107.836	H7	C1	H8	108.684
H7	C1	H9	108.684	H8	C1	H9	108.441
H10	C2	H11	107.366	H12	C4	H13	107.261

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B97D3/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.308
2	C	-0.031
3	O	-0.344
4	C	0.075
5	C	0.033
6	N	-0.239
7	H	0.110
8	H	0.124
9	H	0.124
10	H	0.098
11	H	0.098
12	H	0.130
13	H	0.130

	x	y	z	Total
	-4.385	1.485	0.000	4.630
CHELPG
AIM
ESP

	x	y	z
x	8.940	-1.924	0.000
y	-1.924	9.054	0.000
z	0.000	0.000	6.260

<r²>	232.717
(<r²>)^1/2	15.255

All results from a given calculation for C4H7NO (Ethoxyacetonitrile)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)