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	hartrees
Energy at 0K	-284.869485
Energy at 298.15K	-284.877551
HF Energy	-284.869485
Nuclear repulsion energy	214.472928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3030	11.72
2	A'	3116	2951	6.26
3	A'	3081	2918	29.41
4	A'	3060	2899	12.26
5	A'	2399	2272	0.39
6	A'	1604	1519	4.87
7	A'	1577	1493	1.76
8	A'	1572	1489	10.65
9	A'	1484	1406	6.10
10	A'	1471	1394	11.13
11	A'	1409	1334	45.82
12	A'	1181	1119	79.45
13	A'	1140	1080	77.31
14	A'	1037	983	6.14
15	A'	971	920	16.55
16	A'	912	864	3.32
17	A'	600	569	0.67
18	A'	420	398	1.67
19	A'	312	296	1.88
20	A'	135	127	2.12
21	A"	3190	3022	13.87
22	A"	3113	2949	33.12
23	A"	3090	2927	18.56
24	A"	1559	1477	8.37
25	A"	1342	1271	0.42
26	A"	1295	1227	1.21
27	A"	1215	1151	9.46
28	A"	1080	1023	0.85
29	A"	877	831	1.96
30	A"	456	432	0.10
31	A"	281	267	0.69
32	A"	132	125	9.08
33	A"	114	108	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.911	2.553	0.000
C2	-1.271	1.070	0.000
O3	0.000	0.353	0.000
C4	-0.199	-1.079	0.000
C5	1.124	-1.705	0.000
N6	2.174	-2.196	0.000
H7	-1.815	3.168	0.000
H8	-0.317	2.782	0.887
H9	-0.317	2.782	-0.887
H10	-1.857	0.804	-0.891
H11	-1.857	0.804	0.891
H12	-0.754	-1.411	-0.889
H13	-0.754	-1.411	0.889

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5259	2.3810	3.7009	4.7191	5.6625	1.0931	1.0922	1.0922	2.1778	2.1778	4.0648	4.0648
C2	1.5259		1.4589	2.4010	3.6650	4.7461	2.1678	2.1517	2.1517	1.0986	1.0986	2.6851	2.6851
O3	2.3810	1.4589		1.4458	2.3448	3.3497	3.3493	2.6054	2.6054	2.1081	2.1081	2.1141	2.1141
C4	3.7009	2.4010	1.4458		1.4635	2.6225	4.5440	3.9636	3.9636	2.6623	2.6623	1.0994	1.0994
C5	4.7191	3.6650	2.3448	1.4635		1.1590	5.6905	4.7956	4.7956	3.9966	3.9966	2.0983	2.0983
N6	5.6625	4.7461	3.3497	2.6225	1.1590		6.6841	5.6364	5.6364	5.1026	5.1026	3.1588	3.1588
H7	1.0931	2.1678	3.3493	4.5440	5.6905	6.6841		1.7832	1.7832	2.5262	2.5262	4.7833	4.7833
H8	1.0922	2.1517	2.6054	3.9636	4.7956	5.6364	1.7832		1.7738	3.0729	2.5066	4.5745	4.2156
H9	1.0922	2.1517	2.6054	3.9636	4.7956	5.6364	1.7832	1.7738		2.5066	3.0729	4.2156	4.5745
H10	2.1778	1.0986	2.1081	2.6623	3.9966	5.1026	2.5262	3.0729	2.5066		1.7815	2.4742	3.0481
H11	2.1778	1.0986	2.1081	2.6623	3.9966	5.1026	2.5262	2.5066	3.0729	1.7815		3.0481	2.4742
H12	4.0648	2.6851	2.1141	1.0994	2.0983	3.1588	4.7833	4.5745	4.2156	2.4742	3.0481		1.7788
H13	4.0648	2.6851	2.1141	1.0994	2.0983	3.1588	4.7833	4.2156	4.5745	3.0481	2.4742	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.803	C1	C2	H10	111.112
C1	C2	H11	111.112	C2	C1	H7	110.641
C2	C1	H8	109.423	C2	C1	H9	109.423
C2	O3	C4	111.502	O3	C2	H10	110.236
O3	C2	H11	110.236	O3	C4	C5	107.408
O3	C4	H12	111.604	O3	C4	H13	111.604
C4	C5	N6	179.714	C5	C4	H12	109.090
C5	C4	H13	109.090	H7	C1	H8	109.369
H7	C1	H9	109.369	H8	C1	H9	108.584
H10	C2	H11	108.344	H12	C4	H13	107.998

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: M06-2X/3-21G*

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	-0.589
2	C	-0.147
3	O	-0.498
4	C	-0.132
5	C	0.305
6	N	-0.445
7	H	0.199
8	H	0.223
9	H	0.223
10	H	0.192
11	H	0.192
12	H	0.239
13	H	0.239

	x	y	z	Total
	-4.548	1.203	0.000	4.705
CHELPG
AIM
ESP

	x	y	z
x	7.402	-1.677	0.000
y	-1.677	7.426	0.000
z	0.000	0.000	5.098

<r²>	231.820
(<r²>)^1/2	15.226

All results from a given calculation for C4H7NO (Ethoxyacetonitrile)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)