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	hartrees
Energy at 0K	-208.880049
Energy at 298.15K	-208.884898
Nuclear repulsion energy	142.849962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3349	3043	3.66
2	A	3303	3001	9.93
3	A	3261	2963	5.90
4	A	3163	2874	15.15
5	A	2571	2336	45.76
6	A	1832	1665	25.34
7	A	1601	1454	15.67
8	A	1553	1411	1.49
9	A	1515	1376	2.65
10	A	1356	1232	1.66
11	A	1213	1103	0.24
12	A	1017	924	13.06
13	A	943	857	0.67
14	A	715	650	1.80
15	A	439	399	0.58
16	A	177	161	5.98
17	A	3209	2915	16.33
18	A	1600	1454	7.38
19	A	1186	1078	1.06
20	A	1090	990	2.57
21	A	829	753	46.02
22	A	583	530	1.28
23	A	322	292	2.88
24	A	164	149	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.229	0.234	0.000
N2	-2.203	-0.336	0.000
C3	0.000	0.983	0.000
H4	-0.110	2.049	0.000
C5	1.192	0.415	0.000
H6	2.043	1.074	0.000
C7	1.491	-1.050	0.000
H8	0.594	-1.651	0.000
H9	2.082	-1.305	0.873
H10	2.082	-1.305	-0.873

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1281	1.4392	2.1324	2.4283	3.3782	3.0083	2.6224	3.7545	3.7545
N2	1.1281		2.5672	3.1731	3.4771	4.4736	3.7624	3.0905	4.4790	4.4790
C3	1.4392	2.5672		1.0718	1.3207	2.0450	2.5209	2.6996	3.2142	3.2142
H4	2.1324	3.1731	1.0718		2.0893	2.3631	3.4878	3.7659	4.1006	4.1006
C5	2.4283	3.4771	1.3207	2.0893		1.0760	1.4948	2.1504	2.1241	2.1241
H6	3.3782	4.4736	2.0450	2.3631	1.0760		2.1940	3.0858	2.5343	2.5343
C7	3.0083	3.7624	2.5209	3.4878	1.4948	2.1940		1.0799	1.0845	1.0845
H8	2.6224	3.0905	2.6996	3.7659	2.1504	3.0858	1.0799		1.7594	1.7594
H9	3.7545	4.4790	3.2142	4.1006	2.1241	2.5343	1.0845	1.7594		1.7458
H10	3.7545	4.4790	3.2142	4.1006	2.1241	2.5343	1.0845	1.7594	1.7458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.477	C1	C3	C5	123.192
N2	C1	C3	179.007	C3	C5	H6	116.768
C3	C5	C7	127.005	H4	C3	C5	121.331
C5	C7	H8	112.273	C5	C7	H9	109.855
C5	C7	H10	109.855	H6	C5	C7	116.227
H8	C7	H9	108.761	H8	C7	H10	108.761
H9	C7	H10	107.194

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

using model chemistry: HF/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	C	0.926
2	N	-1.128
3	C	0.059
4	H	0.135
5	C	-0.232
6	H	0.121
7	C	-0.293
8	H	0.143
9	H	0.134
10	H	0.134

	x	y	z	Total
	4.425	1.262	0.000	4.601
CHELPG
AIM
ESP

	x	y	z
x	10.461	-0.229	0.000
y	-0.229	7.041	0.000
z	0.000	0.000	5.424

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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