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	hartrees
Energy at 0K	-34.507597
Energy at 298.15K	-34.512247
Nuclear repulsion energy	71.967857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3406	3059	6.25
2	A'	3380	3035	16.23
3	A'	3315	2977	30.90
4	A'	3226	2897	36.18
5	A'	2590	2326	70.29
6	A'	1866	1676	23.36
7	A'	1613	1449	14.97
8	A'	1549	1391	2.95
9	A'	1432	1286	2.09
10	A'	1405	1262	1.42
11	A'	1219	1095	0.08
12	A'	1088	977	5.92
13	A'	973	873	3.84
14	A'	597	536	0.12
15	A'	416	374	1.71
16	A'	191	171	5.00
17	A"	3287	2952	37.02
18	A"	1607	1443	8.96
19	A"	1189	1067	9.42
20	A"	1097	985	44.97
21	A"	896	805	4.09
22	A"	541	485	4.64
23	A"	209	187	1.11
24	A"	188	169	0.75

Atom	x (Å)	y (Å)	z (Å)
H1	2.627	0.117	0.000
H2	2.414	-1.408	0.880
H3	2.414	-1.408	-0.880
C4	2.108	-0.840	0.000
H5	-0.007	-1.545	0.000
C6	0.606	-0.653	0.000
H7	0.552	1.477	0.000
C8	0.000	0.550	0.000
N9	-2.606	0.773	0.000
C10	-1.457	0.668	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7732	1.7732	1.0886	3.1143	2.1629	2.4806	2.6624	5.2735	4.1208
H2	1.7732		1.7608	1.0916	2.5802	2.1485	3.5444	3.2307	5.5438	4.4801
H3	1.7732	1.7608		1.0916	2.5802	2.1485	3.5444	3.2307	5.5438	4.4801
C4	1.0886	1.0916	1.0916		2.2290	1.5135	2.7904	2.5247	4.9817	3.8704
H5	3.1143	2.5802	2.5802	2.2290		1.0819	3.0730	2.0948	3.4824	2.6457
C6	2.1629	2.1485	2.1485	1.5135	1.0819		2.1306	1.3470	3.5139	2.4495
H7	2.4806	3.5444	3.5444	2.7904	3.0730	2.1306		1.0790	3.2353	2.1659
C8	2.6624	3.2307	3.2307	2.5247	2.0948	1.3470	1.0790		2.6151	1.4616
N9	5.2735	5.5438	5.5438	4.9817	3.4824	3.5139	3.2353	2.6151		1.1535
C10	4.1208	4.4801	4.4801	3.8704	2.6457	2.4495	2.1659	1.4616	1.1535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.846	H1	C4	H3	108.846
H1	C4	C6	111.402	H2	C4	H3	107.511
H2	C4	C6	110.070	H3	C4	C6	110.070
C4	C6	H5	117.404	C4	C6	C8	123.814
H5	C6	C8	118.782	C6	C8	H7	122.479
C6	C8	C10	121.363	H7	C8	C10	116.158
C8	C10	N9	179.402

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

using model chemistry: HF/CEP-31G*

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	0.147
2	H	0.128
3	H	0.128
4	C	-0.330
5	H	0.282
6	C	-0.189
7	H	0.297
8	C	-0.200
9	N	0.326
10	C	-0.589

	x	y	z	Total
	4.880	-1.324	0.000	5.056
CHELPG
AIM
ESP

	x	y	z
x	9.653	-2.271	0.000
y	-2.271	6.838	0.000
z	0.000	0.000	4.041

<r²>	121.704
(<r²>)^1/2	11.032

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

using model chemistry: HF/CEP-31G*

States and conformations

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