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	hartrees
Energy at 0K	-208.834984
Energy at 298.15K	-208.839697
Nuclear repulsion energy	138.956672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3353	3053	4.44
2	A'	3326	3029	6.42
3	A'	3264	2972	17.87
4	A'	3171	2888	19.79
5	A'	2570	2340	61.73
6	A'	1853	1687	29.99
7	A'	1580	1439	15.91
8	A'	1520	1384	1.38
9	A'	1428	1301	3.36
10	A'	1409	1283	1.43
11	A'	1213	1105	0.08
12	A'	1088	991	6.00
13	A'	968	882	4.31
14	A'	604	550	0.34
15	A'	425	387	2.29
16	A'	194	177	5.72
17	A"	3232	2943	16.83
18	A"	1572	1431	7.81
19	A"	1170	1066	4.31
20	A"	1072	976	44.37
21	A"	883	804	4.27
22	A"	543	494	5.57
23	A"	214	195	1.25
24	A"	191	174	1.14

Atom	x (Å)	y (Å)	z (Å)
H1	2.651	0.448	0.000
H2	2.633	-1.091	0.879
H3	2.633	-1.091	-0.879
C4	2.256	-0.566	0.000
H5	0.276	-1.544	0.000
C6	0.758	-0.574	0.000
H7	0.423	1.509	0.000
C8	0.000	0.515	0.000
N9	-2.579	0.408	0.000
C10	-1.441	0.444	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7720	1.7720	1.0882	3.1001	2.1511	2.4677	2.6519	5.2302	4.0923
H2	1.7720		1.7583	1.0910	2.5563	2.1339	3.5233	3.2068	5.4939	4.4414
H3	1.7720	1.7583		1.0910	2.5563	2.1339	3.5233	3.2068	5.4939	4.4414
C4	1.0882	1.0910	1.0910		2.2085	1.4975	2.7683	2.5015	4.9319	3.8325
H5	3.1001	2.5563	2.5563	2.2085		1.0834	3.0568	2.0780	3.4587	2.6270
C6	2.1511	2.1339	2.1339	1.4975	1.0834		2.1100	1.3275	3.4789	2.4238
H7	2.4677	3.5233	3.5233	2.7683	3.0568	2.1100		1.0800	3.1975	2.1471
C8	2.6519	3.2068	3.2068	2.5015	2.0780	1.3275	1.0800		2.5812	1.4430
N9	5.2302	5.4939	5.4939	4.9319	3.4587	3.4789	3.1975	2.5812		1.1383
C10	4.0923	4.4414	4.4414	3.8325	2.6270	2.4238	2.1471	1.4430	1.1383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.811	H1	C4	H3	108.811
H1	C4	C6	111.619	H2	C4	H3	107.371
H2	C4	C6	110.059	H3	C4	C6	110.059
C4	C6	H5	116.768	C4	C6	C8	124.518
H5	C6	C8	118.715	C6	C8	H7	122.097
C6	C8	C10	122.005	H7	C8	C10	115.898
C8	C10	N9	178.957

All results from a given calculation for C₄H₅N ((E)-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	H	-0.113
2	H	0.087
3	H	0.087
4	C	0.331
5	H	-0.404
6	C	0.079
7	H	-0.444
8	C	1.446
9	N	-0.215
10	C	-0.856

	x	y	z	Total
	5.060	-0.648	0.000	5.102
CHELPG
AIM
ESP

<r²>	151.401
(<r²>)^1/2	12.305

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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