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	hartrees
Energy at 0K	-208.834725
Energy at 298.15K	-208.839541
Nuclear repulsion energy	142.091617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3369	3068	3.96
2	A	3324	3027	10.24
3	A	3279	2986	6.43
4	A	3172	2888	16.50
5	A	2568	2338	47.50
6	A	1841	1676	26.32
7	A	1578	1437	14.50
8	A	1538	1400	1.44
9	A	1497	1363	3.20
10	A	1348	1227	1.43
11	A	1205	1097	0.17
12	A	1018	927	13.39
13	A	948	863	0.70
14	A	711	647	1.73
15	A	434	395	0.47
16	A	175	160	5.91
17	A	3229	2940	16.98
18	A	1576	1435	7.38
19	A	1169	1064	1.34
20	A	1071	975	2.41
21	A	818	744	46.70
22	A	573	522	1.35
23	A	316	288	2.69
24	A	159	145	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.233	0.235	0.000
N2	-2.216	-0.340	0.000
C3	0.000	0.987	0.000
H4	-0.110	2.061	0.000
C5	1.199	0.415	0.000
H6	2.055	1.079	0.000
C7	1.498	-1.053	0.000
H8	0.594	-1.655	0.000
H9	2.092	-1.308	0.879
H10	2.092	-1.308	-0.879

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1383	1.4446	2.1437	2.4391	3.3949	3.0194	2.6284	3.7698	3.7698
N2	1.1383		2.5828	3.1931	3.4976	4.5005	3.7817	3.1021	4.5023	4.5023
C3	1.4446	2.5828		1.0788	1.3289	2.0572	2.5311	2.7085	3.2280	3.2280
H4	2.1437	3.1931	1.0788		2.1028	2.3771	3.5040	3.7818	4.1196	4.1196
C5	2.4391	3.4976	1.3289	2.1028		1.0832	1.4979	2.1572	2.1307	2.1307
H6	3.3949	4.5005	2.0572	2.3771	1.0832		2.2034	3.1005	2.5443	2.5443
C7	3.0194	3.7817	2.5311	3.5040	1.4979	2.2034		1.0869	1.0913	1.0913
H8	2.6284	3.1021	2.7085	3.7818	2.1572	3.1005	1.0869		1.7718	1.7718
H9	3.7698	4.5023	3.2280	4.1196	2.1307	2.5443	1.0913	1.7718		1.7581
H10	3.7698	4.5023	3.2280	4.1196	2.1307	2.5443	1.0913	1.7718	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.555	C1	C3	C5	123.090
N2	C1	C3	178.900	C3	C5	H6	116.685
C3	C5	C7	127.012	H4	C3	C5	121.355
C5	C7	H8	112.163	C5	C7	H9	109.754
C5	C7	H10	109.754	H6	C5	C7	116.302
H8	C7	H9	108.866	H8	C7	H10	108.866
H9	C7	H10	107.309

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

using model chemistry: HF/aug-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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Number	Element	Mulliken
1	C	-0.566
2	N	-0.290
3	C	1.016
4	H	-0.352
5	C	0.222
6	H	-0.412
7	C	0.307
8	H	-0.067
9	H	0.071
10	H	0.071

	x	y	z	Total
	4.455	1.268	0.000	4.631
CHELPG
AIM
ESP

<r²>	126.636
(<r²>)^1/2	11.253

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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