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	hartrees
Energy at 0K	-210.086687
Energy at 298.15K	-210.091032
HF Energy	-210.086687
Nuclear repulsion energy	138.304554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	3064	13.35
2	A'	3095	3054	1.49
3	A'	3056	3016	12.83
4	A'	2965	2927	15.13
5	A'	2246	2217	22.44
6	A'	1650	1628	22.54
7	A'	1455	1436	19.31
8	A'	1380	1362	2.14
9	A'	1308	1291	0.77
10	A'	1286	1269	1.99
11	A'	1110	1096	0.12
12	A'	1023	1009	7.51
13	A'	893	882	8.52
14	A'	552	544	0.04
15	A'	389	384	1.45
16	A'	170	168	4.06
17	A"	3012	2973	10.52
18	A"	1445	1426	7.83
19	A"	1040	1026	0.89
20	A"	960	948	38.14
21	A"	784	774	1.01
22	A"	480	474	3.67
23	A"	189	187	1.73
24	A"	164	162	0.60

Atom	x (Å)	y (Å)	z (Å)
H1	2.660	0.399	0.000
H2	2.629	-1.147	0.878
H3	2.629	-1.147	-0.878
C4	2.246	-0.612	0.000
H5	0.253	-1.573	0.000
C6	0.754	-0.606	0.000
H7	0.460	1.494	0.000
C8	0.000	0.507	0.000
N9	-2.585	0.481	0.000
C10	-1.422	0.479	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7788	1.7788	1.0932	3.1117	2.1545	2.4571	2.6619	5.2454	4.0824
H2	1.7788		1.7567	1.0974	2.5686	2.1399	3.5284	3.2276	5.5322	4.4524
H3	1.7788	1.7567		1.0974	2.5686	2.1399	3.5284	3.2276	5.5322	4.4524
C4	1.0932	1.0974	1.0974		2.2121	1.4916	2.7613	2.5091	4.9528	3.8265
H5	3.1117	2.5686	2.5686	2.2121		1.0892	3.0734	2.0949	3.5030	2.6485
C6	2.1545	2.1399	2.1399	1.4916	1.0892		2.1198	1.3439	3.5114	2.4313
H7	2.4571	3.5284	3.5284	2.7613	3.0734	2.1198		1.0887	3.2088	2.1379
C8	2.6619	3.2276	3.2276	2.5091	2.0949	1.3439	1.0887		2.5852	1.4222
N9	5.2454	5.5322	5.5322	4.9528	3.5030	3.5114	3.2088	2.5852		1.1631
C10	4.0824	4.4524	4.4524	3.8265	2.6485	2.4313	2.1379	1.4222	1.1631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.559	H1	C4	H3	108.559
H1	C4	C6	111.856	H2	C4	H3	106.550
H2	C4	C6	110.570	H3	C4	C6	110.570
C4	C6	H5	117.229	C4	C6	C8	124.218
H5	C6	C8	118.552	C6	C8	H7	121.103
C6	C8	C10	122.677	H7	C8	C10	116.219
C8	C10	N9	178.910

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	H	0.112
2	H	0.138
3	H	0.138
4	C	-0.305
5	H	0.113
6	C	-0.131
7	H	0.107
8	C	0.216
9	N	-0.989
10	C	0.602

	x	y	z	Total
	4.764	-0.704	0.000	4.815
CHELPG
AIM
ESP

	x	y	z
x	12.813	-1.884	0.000
y	-1.884	7.554	0.000
z	0.000	0.000	5.777

<r²>	152.061
(<r²>)^1/2	12.331

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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