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	hartrees
Energy at 0K	-286.461100
Energy at 298.15K	-286.468881
HF Energy	-286.461100
Nuclear repulsion energy	216.763491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3051	15.26
2	A'	3081	2962	12.93
3	A'	3000	2884	60.62
4	A'	2994	2878	17.84
5	A'	2411	2317	0.92
6	A'	1508	1449	4.58
7	A'	1477	1420	2.25
8	A'	1472	1414	5.42
9	A'	1438	1383	8.31
10	A'	1387	1334	30.49
11	A'	1363	1311	55.96
12	A'	1202	1156	215.82
13	A'	1155	1110	21.91
14	A'	1080	1038	19.43
15	A'	971	933	4.47
16	A'	914	879	5.26
17	A'	562	540	0.82
18	A'	421	404	1.07
19	A'	298	287	1.76
20	A'	131	126	3.02
21	A"	3177	3053	16.49
22	A"	3038	2920	5.62
23	A"	3028	2911	75.53
24	A"	1453	1397	6.80
25	A"	1290	1240	2.65
26	A"	1245	1197	4.24
27	A"	1174	1129	7.47
28	A"	1019	979	0.97
29	A"	821	789	0.96
30	A"	380	365	1.07
31	A"	247	237	0.39
32	A"	113	108	5.75
33	A"	75	72	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.962	2.522	0.000
C2	-1.238	1.042	0.000
O3	0.000	0.360	0.000
C4	-0.169	-1.024	0.000
C5	1.141	-1.674	0.000
N6	2.163	-2.218	0.000
H7	-1.903	3.086	0.000
H8	-0.384	2.805	0.889
H9	-0.384	2.805	-0.889
H10	-1.827	0.749	-0.890
H11	-1.827	0.749	0.890
H12	-0.726	-1.373	-0.889
H13	-0.726	-1.373	0.889

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5060	2.3658	3.6333	4.6936	5.6766	1.0970	1.0970	1.0970	2.1642	2.1642	4.0024	4.0024
C2	1.5060		1.4131	2.3258	3.6106	4.7103	2.1495	2.1513	2.1513	1.1065	1.1065	2.6238	2.6238
O3	2.3658	1.4131		1.3943	2.3328	3.3650	3.3238	2.6294	2.6294	2.0693	2.0693	2.0793	2.0793
C4	3.6333	2.3258	1.3943		1.4624	2.6192	4.4604	3.9364	3.9364	2.5859	2.5859	1.1064	1.1064
C5	4.6936	3.6106	2.3328	1.4624		1.1571	5.6500	4.8146	4.8146	3.9342	3.9342	2.0901	2.0901
N6	5.6766	4.7103	3.3650	2.6192	1.1571		6.6822	5.7011	5.7011	5.0513	5.0513	3.1385	3.1385
H7	1.0970	2.1495	3.3238	4.4604	5.6500	6.6822		1.7815	1.7815	2.5013	2.5013	4.6965	4.6965
H8	1.0970	2.1513	2.6294	3.9364	4.8146	5.7011	1.7815		1.7781	3.0775	2.5114	4.5537	4.1920
H9	1.0970	2.1513	2.6294	3.9364	4.8146	5.7011	1.7815	1.7781		2.5114	3.0775	4.1920	4.5537
H10	2.1642	1.1065	2.0693	2.5859	3.9342	5.0513	2.5013	3.0775	2.5114		1.7793	2.3912	2.9804
H11	2.1642	1.1065	2.0693	2.5859	3.9342	5.0513	2.5013	2.5114	3.0775	1.7793		2.9804	2.3912
H12	4.0024	2.6238	2.0793	1.1064	2.0901	3.1385	4.6965	4.5537	4.1920	2.3912	2.9804		1.7786
H13	4.0024	2.6238	2.0793	1.1064	2.0901	3.1385	4.6965	4.1920	4.5537	2.9804	2.3912	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.241	C1	C2	H10	110.943
C1	C2	H11	110.943	C2	C1	H7	110.347
C2	C1	H8	110.491	C2	C1	H9	110.491
C2	O3	C4	111.879	O3	C2	H10	109.837
O3	C2	H11	109.837	O3	C4	C5	109.474
O3	C4	H12	111.995	O3	C4	H13	111.995
C4	C5	N6	178.419	C5	C4	H12	108.112
C5	C4	H13	108.112	H7	C1	H8	108.585
H7	C1	H9	108.585	H8	C1	H9	108.276
H10	C2	H11	107.038	H12	C4	H13	106.992

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B1B95/cc-pVDZ

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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All results from a given calculation for C4H7NO (Ethoxyacetonitrile)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)