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	hartrees
Energy at 0K	-210.113620
Energy at 298.15K	-210.118174
Nuclear repulsion energy	141.942281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3071	6.21
2	A	3164	3046	11.25
3	A	3136	3019	2.86
4	A	3036	2923	10.39
5	A	2341	2253	17.36
6	A	1704	1641	16.70
7	A	1493	1437	21.06
8	A	1436	1382	6.97
9	A	1402	1350	4.63
10	A	1267	1219	0.64
11	A	1130	1088	0.19
12	A	975	939	16.01
13	A	913	879	2.21
14	A	672	647	1.68
15	A	400	385	0.17
16	A	159	153	4.47
17	A	3088	2973	12.21
18	A	1490	1435	11.64
19	A	1068	1028	0.32
20	A	985	948	0.54
21	A	752	724	45.90
22	A	537	517	3.82
23	A	291	281	2.72
24	A	148	142	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.221	0.252	0.000
N2	-2.221	-0.329	0.000
C3	0.000	0.983	0.000
H4	-0.096	2.065	0.000
C5	1.208	0.404	0.000
H6	2.072	1.066	0.000
C7	1.486	-1.057	0.000
H8	0.572	-1.654	0.000
H9	2.081	-1.334	0.877
H10	2.081	-1.334	-0.877

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1566	1.4232	2.1338	2.4335	3.3919	3.0065	2.6168	3.7664	3.7664
N2	1.1566		2.5797	3.2010	3.5065	4.5139	3.7777	3.0918	4.5042	4.5042
C3	1.4232	2.5797		1.0860	1.3395	2.0735	2.5241	2.6988	3.2355	3.2355
H4	2.1338	3.2010	1.0860		2.1115	2.3868	3.5001	3.7788	4.1304	4.1304
C5	2.4335	3.5065	1.3395	2.1115		1.0885	1.4877	2.1544	2.1336	2.1336
H6	3.3919	4.5139	2.0735	2.3868	1.0885		2.2031	3.1065	2.5553	2.5553
C7	3.0065	3.7777	2.5241	3.5001	1.4877	2.2031		1.0912	1.0957	1.0957
H8	2.6168	3.0918	2.6988	3.7788	2.1544	3.1065	1.0912		1.7746	1.7746
H9	3.7664	4.5042	3.2355	4.1304	2.1336	2.5553	1.0957	1.7746		1.7546
H10	3.7664	4.5042	3.2355	4.1304	2.1336	2.5553	1.0957	1.7746	1.7546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.857	C1	C3	C5	123.461
N2	C1	C3	179.204	C3	C5	H6	116.925
C3	C5	C7	126.371	H4	C3	C5	120.681
C5	C7	H8	112.403	C5	C7	H9	110.440
C5	C7	H10	110.440	H6	C5	C7	116.704
H8	C7	H9	108.478	H8	C7	H10	108.478
H9	C7	H10	106.390

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

using model chemistry: B3PW91/6-311G*

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	0.100
2	N	-0.278
3	C	-0.207
4	H	0.249
5	C	-0.143
6	H	0.224
7	C	-0.696
8	H	0.260
9	H	0.246
10	H	0.246

	x	y	z	Total
	4.072	1.150	0.000	4.232
CHELPG
AIM
ESP

<r²>	125.985
(<r²>)^1/2	11.224

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

using model chemistry: B3PW91/6-311G*

States and conformations

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