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	hartrees
Energy at 0K	-284.949154
Energy at 298.15K	-284.957257
HF Energy	-284.949154
Nuclear repulsion energy	218.189653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	2934	37.45
2	A'	3174	2877	18.53
3	A'	3161	2865	41.39
4	A'	3130	2837	43.14
5	A'	2603	2360	3.87
6	A'	1653	1499	3.84
7	A'	1629	1477	2.76
8	A'	1617	1466	3.21
9	A'	1586	1437	5.93
10	A'	1539	1395	43.11
11	A'	1513	1372	59.80
12	A'	1290	1169	258.95
13	A'	1253	1136	35.84
14	A'	1130	1024	18.47
15	A'	1017	921	21.44
16	A'	963	873	0.61
17	A'	612	555	2.26
18	A'	448	406	1.51
19	A'	330	299	3.25
20	A'	145	131	4.29
21	A"	3247	2943	40.62
22	A"	3192	2893	22.05
23	A"	3157	2861	48.94
24	A"	1600	1450	5.44
25	A"	1418	1285	4.69
26	A"	1382	1253	3.27
27	A"	1289	1169	6.62
28	A"	1133	1027	2.31
29	A"	883	800	0.13
30	A"	418	379	3.65
31	A"	270	244	0.47
32	A"	116	105	7.51
33	A"	79	72	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	-0.726	2.592	0.000
C2	-1.150	1.141	0.000
O3	0.000	0.337	0.000
C4	-0.261	-1.018	0.000
C5	1.013	-1.758	0.000
N6	1.966	-2.356	0.000
H7	-1.598	3.235	0.000
H8	-0.133	2.813	0.878
H9	-0.133	2.813	-0.878
H10	-1.752	0.918	-0.878
H11	-1.752	0.918	0.878
H12	-0.822	-1.321	-0.879
H13	-0.822	-1.321	0.879

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5111	2.3685	3.6396	4.6848	5.6330	1.0833	1.0820	1.0820	2.1503	2.1503	4.0114	4.0114
C2	1.5111		1.4034	2.3352	3.6176	4.6845	2.1406	2.1441	2.1441	1.0875	1.0875	2.6350	2.6350
O3	2.3685	1.4034		1.3803	2.3276	3.3348	3.3087	2.6297	2.6297	2.0437	2.0437	2.0490	2.0490
C4	3.6396	2.3352	1.3803		1.4734	2.5984	4.4578	3.9319	3.9319	2.5964	2.5964	1.0857	1.0857
C5	4.6848	3.6176	2.3276	1.4734		1.1253	5.6344	4.7936	4.7936	3.9467	3.9467	2.0810	2.0810
N6	5.6330	4.6845	3.3348	2.5984	1.1253		6.6303	5.6476	5.6476	5.0313	5.0313	3.1014	3.1014
H7	1.0833	2.1406	3.3087	4.4578	5.6344	6.6303		1.7589	1.7589	2.4820	2.4820	4.7040	4.7040
H8	1.0820	2.1441	2.6297	3.9319	4.7936	5.6476	1.7589		1.7561	3.0481	2.4913	4.5438	4.1905
H9	1.0820	2.1441	2.6297	3.9319	4.7936	5.6476	1.7589	1.7561		2.4913	3.0481	4.1905	4.5438
H10	2.1503	1.0875	2.0437	2.5964	3.9467	5.0313	2.4820	3.0481	2.4913		1.7564	2.4244	2.9941
H11	2.1503	1.0875	2.0437	2.5964	3.9467	5.0313	2.4820	2.4913	3.0481	1.7564		2.9941	2.4244
H12	4.0114	2.6350	2.0490	1.0857	2.0810	3.1014	4.7040	4.5438	4.1905	2.4244	2.9941		1.7575
H13	4.0114	2.6350	2.0490	1.0857	2.0810	3.1014	4.7040	4.1905	4.5438	2.9941	2.4244	1.7575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.655	C1	C2	H10	110.621
C1	C2	H11	110.621	C2	C1	H7	110.098
C2	C1	H8	110.457	C2	C1	H9	110.457
C2	O3	C4	114.048	O3	C2	H10	109.610
O3	C2	H11	109.610	O3	C4	C5	109.260
O3	C4	H12	111.827	O3	C4	H13	111.827
C4	C5	N6	178.080	C5	C4	H12	107.849
C5	C4	H13	107.849	H7	C1	H8	108.647
H7	C1	H9	108.647	H8	C1	H9	108.479
H10	C2	H11	107.712	H12	C4	H13	108.072

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: HF/Def2TZVPP

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	-0.163
2	C	0.134
3	O	-0.363
4	C	0.263
5	C	-0.159
6	N	-0.119
7	H	0.049
8	H	0.065
9	H	0.065
10	H	0.038
11	H	0.038
12	H	0.075
13	H	0.075

	x	y	z	Total
	-4.698	2.120	0.000	5.154
CHELPG
AIM
ESP

	x	y	z
x	8.213	-1.494	0.000
y	-1.494	8.812	0.000
z	0.000	0.000	6.336

<r²>	228.361
(<r²>)^1/2	15.112

All results from a given calculation for C4H7NO (Ethoxyacetonitrile)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)