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	hartrees
Energy at 0K	-35.193411
Energy at 298.15K	-35.197719
HF Energy	-34.520835
Nuclear repulsion energy	71.618145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3064	5.43
2	A'	3197	3046	10.46
3	A'	3172	3022	11.18
4	A'	3065	2920	16.98
5	A'	2130	2029	0.07
6	A'	1684	1604	5.38
7	A'	1527	1455	14.71
8	A'	1450	1381	2.53
9	A'	1335	1272	0.25
10	A'	1318	1256	0.63
11	A'	1147	1093	0.03
12	A'	1031	982	5.29
13	A'	914	871	5.83
14	A'	541	515	0.04
15	A'	385	366	0.93
16	A'	168	160	3.58
17	A"	3150	3001	13.84
18	A"	1509	1438	9.87
19	A"	1076	1025	1.70
20	A"	973	927	52.12
21	A"	770	733	0.69
22	A"	452	431	2.97
23	A"	182	174	1.50
24	A"	168	160	0.21

Atom	x (Å)	y (Å)	z (Å)
H1	2.617	0.130	0.000
H2	2.425	-1.404	0.883
H3	2.425	-1.404	-0.883
C4	2.106	-0.837	0.000
H5	-0.009	-1.560	0.000
C6	0.610	-0.662	0.000
H7	0.570	1.475	0.000
C8	0.000	0.548	0.000
N9	-2.625	0.779	0.000
C10	-1.441	0.669	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7797	1.7797	1.0939	3.1231	2.1583	2.4495	2.6506	5.2828	4.0946
H2	1.7797		1.7653	1.0960	2.5938	2.1505	3.5361	3.2353	5.5719	4.4748
H3	1.7797	1.7653		1.0960	2.5938	2.1505	3.5361	3.2353	5.5719	4.4748
C4	1.0939	1.0960	1.0960		2.2355	1.5071	2.7759	2.5210	5.0000	3.8544
H5	3.1231	2.5938	2.5938	2.2355		1.0905	3.0895	2.1077	3.5090	2.6496
C6	2.1583	2.1505	2.1505	1.5071	1.0905		2.1370	1.3545	3.5411	2.4450
H7	2.4495	3.5361	3.5361	2.7759	3.0895	2.1370		1.0884	3.2705	2.1670
C8	2.6506	3.2353	3.2353	2.5210	2.1077	1.3545	1.0884		2.6354	1.4465
N9	5.2828	5.5719	5.5719	5.0000	3.5090	3.5411	3.2705	2.6354		1.1889
C10	4.0946	4.4748	4.4748	3.8544	2.6496	2.4450	2.1670	1.4465	1.1889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.725	H1	C4	H3	108.725
H1	C4	C6	111.167	H2	C4	H3	107.289
H2	C4	C6	110.415	H3	C4	C6	110.415
C4	C6	H5	117.872	C4	C6	C8	123.433
H5	C6	C8	118.695	C6	C8	H7	121.659
C6	C8	C10	121.556	H7	C8	C10	116.785
C8	C10	N9	179.528

All results from a given calculation for C₄H₅N ((E)-2-Butenenitrile)

using model chemistry: MP2/CEP-121G*

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 C4H5N ((E)-2-Butenenitrile)

using model chemistry: MP2/CEP-121G*

States and conformations

All results from a given calculation for C₄H₅N ((E)-2-Butenenitrile)