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	hartrees
Energy at 0K	-34.527488
Energy at 298.15K	-34.532256
Nuclear repulsion energy	74.050446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3382	3055	7.24
2	A	3337	3015	18.67
3	A	3300	2981	9.44
4	A	3193	2884	25.08
5	A	2540	2295	43.69
6	A	1821	1645	22.14
7	A	1615	1459	14.56
8	A	1559	1409	0.92
9	A	1506	1361	2.52
10	A	1349	1219	1.51
11	A	1210	1093	0.23
12	A	1010	912	10.80
13	A	935	845	0.89
14	A	704	636	0.88
15	A	430	389	0.25
16	A	175	158	5.10
17	A	3250	2936	29.65
18	A	1615	1459	8.42
19	A	1179	1065	2.46
20	A	1083	978	3.21
21	A	820	741	50.60
22	A	572	517	1.72
23	A	314	284	2.25
24	A	150	135	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.281	0.326	0.000
N2	-2.292	-0.199	0.000
C3	0.000	1.015	0.000
H4	-0.054	2.089	0.000
C5	1.168	0.375	0.000
H6	2.056	0.988	0.000
C7	1.385	-1.117	0.000
H8	0.451	-1.666	0.000
H9	1.961	-1.405	0.876
H10	1.961	-1.405	-0.876

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1391	1.4545	2.1479	2.4491	3.4020	3.0311	2.6391	3.7777	3.7777
N2	1.1391		2.5935	3.2002	3.5072	4.5073	3.7899	3.1109	4.5066	4.5066
C3	1.4545	2.5935		1.0754	1.3315	2.0562	2.5425	2.7183	3.2356	3.2356
H4	2.1479	3.2002	1.0754		2.1048	2.3799	3.5144	3.7885	4.1276	4.1276
C5	2.4491	3.5072	1.3315	2.1048		1.0794	1.5083	2.1631	2.1370	2.1370
H6	3.4020	4.5073	2.0562	2.3799	1.0794		2.2103	3.1017	2.5509	2.5509
C7	3.0311	3.7899	2.5425	3.5144	1.5083	2.2103		1.0827	1.0872	1.0872
H8	2.6391	3.1109	2.7183	3.7885	2.1631	3.1017	1.0827		1.7646	1.7646
H9	3.7777	4.5066	3.2356	4.1276	2.1370	2.5509	1.0872	1.7646		1.7521
H10	3.7777	4.5066	3.2356	4.1276	2.1370	2.5509	1.0872	1.7646	1.7521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.396	C1	C3	C5	123.000
N2	C1	C3	179.118	C3	C5	H6	116.664
C3	C5	C7	126.982	H4	C3	C5	121.604
C5	C7	H8	112.157	C5	C7	H9	109.775
C5	C7	H10	109.775	H6	C5	C7	116.353
H8	C7	H9	108.820	H8	C7	H10	108.820
H9	C7	H10	107.367

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

using model chemistry: HF/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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Number	Element	Mulliken
1	C	-0.102
2	N	-0.086
3	C	-0.217
4	H	0.258
5	C	-0.085
6	H	0.214
7	C	-0.553
8	H	0.208
9	H	0.181
10	H	0.181

	x	y	z	Total
	4.449	1.042	0.000	4.570
CHELPG
AIM
ESP

	x	y	z
x	10.055	-0.414	0.000
y	-0.414	6.371	0.000
z	0.000	0.000	4.339

<r²>	101.778
(<r²>)^1/2	10.089

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

using model chemistry: HF/CEP-121G*

States and conformations

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