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	hartrees
Energy at 0K	-208.914784
Energy at 298.15K	-208.919392
Nuclear repulsion energy	140.459816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	3084	12.76
2	A	3085	3065	3.77
3	A	3058	3038	2.63
4	A	2965	2946	9.15
5	A	2220	2206	5.04
6	A	1623	1613	6.64
7	A	1508	1498	18.31
8	A	1427	1417	11.42
9	A	1415	1406	0.20
10	A	1268	1260	0.81
11	A	1120	1112	2.36
12	A	950	944	13.70
13	A	867	861	2.79
14	A	684	680	1.02
15	A	413	411	0.22
16	A	165	164	3.23
17	A	3002	2983	12.70
18	A	1514	1504	10.06
19	A	1070	1064	0.26
20	A	970	964	1.00
21	A	768	763	35.14
22	A	569	565	10.46
23	A	300	298	1.84
24	A	158	157	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	-1.225	0.263	0.000
N2	-2.239	-0.342	0.000
C3	0.000	0.994	0.000
H4	-0.093	2.084	0.000
C5	1.225	0.416	0.000
H6	2.102	1.072	0.000
C7	1.491	-1.073	0.000
H8	0.552	-1.646	0.000
H9	2.083	-1.357	0.889
H10	2.083	-1.357	-0.889

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1801	1.4271	2.1445	2.4552	3.4241	3.0273	2.6086	3.7898	3.7898
N2	1.1801		2.6072	3.2387	3.5458	4.5650	3.8008	3.0806	4.5278	4.5278
C3	1.4271	2.6072		1.0938	1.3545	2.1032	2.5490	2.6977	3.2648	3.2648
H4	2.1445	3.2387	1.0938		2.1258	2.4172	3.5324	3.7858	4.1675	4.1675
C5	2.4552	3.5458	1.3545	2.1258		1.0946	1.5131	2.1696	2.1614	2.1614
H6	3.4241	4.5650	2.1032	2.4172	1.0946		2.2301	3.1287	2.5863	2.5863
C7	3.0273	3.8008	2.5490	3.5324	1.5131	2.2301		1.1001	1.1053	1.1053
H8	2.6086	3.0806	2.6977	3.7858	2.1696	3.1287	1.1001		1.7941	1.7941
H9	3.7898	4.5278	3.2648	4.1675	2.1614	2.5863	1.1053	1.7941		1.7780
H10	3.7898	4.5278	3.2648	4.1675	2.1614	2.5863	1.1053	1.7941	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.944	C1	C3	C5	123.914
N2	C1	C3	179.994	C3	C5	H6	117.970
C3	C5	C7	125.383	H4	C3	C5	120.142
C5	C7	H8	111.270	C5	C7	H9	110.305
C5	C7	H10	110.305	H6	C5	C7	116.647
H8	C7	H9	108.881	H8	C7	H10	108.881
H9	C7	H10	107.088

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

using model chemistry: BLYP/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	0.280
2	N	-0.473
3	C	-0.156
4	H	0.215
5	C	-0.097
6	H	0.188
7	C	-0.584
8	H	0.215
9	H	0.206
10	H	0.206

	x	y	z	Total
	3.625	1.015	0.000	3.764
CHELPG
AIM
ESP

<r²>	127.651
(<r²>)^1/2	11.298

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

using model chemistry: BLYP/3-21G*

States and conformations

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