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	hartrees
Energy at 0K	-208.738349
Energy at 298.15K	-208.743070
Nuclear repulsion energy	138.359564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3058	10.19
2	A'	3372	3035	15.13
3	A'	3309	2977	26.09
4	A'	3203	2883	32.60
5	A'	2509	2258	65.41
6	A'	1851	1666	21.44
7	A'	1637	1473	22.61
8	A'	1577	1419	5.18
9	A'	1457	1312	4.24
10	A'	1451	1306	0.15
11	A'	1241	1117	0.82
12	A'	1104	993	9.13
13	A'	991	892	5.21
14	A'	616	554	0.44
15	A'	432	389	1.46
16	A'	201	181	4.17
17	A"	3276	2948	31.00
18	A"	1630	1467	13.93
19	A"	1213	1092	1.32
20	A"	1107	996	62.38
21	A"	936	842	2.52
22	A"	554	498	3.72
23	A"	196	176	1.02
24	A"	192	173	0.86

Atom	x (Å)	y (Å)	z (Å)
H1	2.662	0.416	0.000
H2	2.640	-1.110	0.874
H3	2.640	-1.110	-0.874
C4	2.263	-0.590	0.000
H5	0.281	-1.557	0.000
C6	0.759	-0.593	0.000
H7	0.436	1.488	0.000
C8	0.000	0.508	0.000
N9	-2.593	0.448	0.000
C10	-1.439	0.464	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7581	1.7581	1.0818	3.0924	2.1542	2.4713	2.6636	5.2554	4.1013
H2	1.7581		1.7478	1.0847	2.5559	2.1381	3.5176	3.2173	5.5301	4.4587
H3	1.7581	1.7478		1.0847	2.5559	2.1381	3.5176	3.2173	5.5301	4.4587
C4	1.0818	1.0847	1.0847		2.2056	1.5041	2.7670	2.5148	4.9657	3.8487
H5	3.0924	2.5559	2.5559	2.2056		1.0760	3.0491	2.0836	3.5042	2.6530
C6	2.1542	2.1381	2.1381	1.5041	1.0760		2.1062	1.3369	3.5100	2.4384
H7	2.4713	3.5176	3.5176	2.7670	3.0491	2.1062		1.0729	3.2025	2.1365
C8	2.6636	3.2173	3.2173	2.5148	2.0836	1.3369	1.0729		2.5940	1.4397
N9	5.2554	5.5301	5.5301	4.9657	3.5042	3.5100	3.2025	2.5940		1.1544
C10	4.1013	4.4587	4.4587	3.8487	2.6530	2.4384	2.1365	1.4397	1.1544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.482	H1	C4	H3	108.482
H1	C4	C6	111.784	H2	C4	H3	107.344
H2	C4	C6	110.308	H3	C4	C6	110.308
C4	C6	H5	116.511	C4	C6	C8	124.449
H5	C6	C8	119.040	C6	C8	H7	121.471
C6	C8	C10	122.813	H7	C8	C10	115.716
C8	C10	N9	178.993

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

using model chemistry: HF/LANL2DZ

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	0.189
2	H	0.200
3	H	0.200
4	C	-0.584
5	H	0.208
6	C	-0.030
7	H	0.231
8	C	-0.225
9	N	-0.083
10	C	-0.107

	x	y	z	Total
	5.017	-0.774	0.000	5.076
CHELPG
AIM
ESP

	x	y	z
x	9.975	-1.894	0.000
y	-1.894	6.203	0.000
z	0.000	0.000	3.673

<r²>	153.044
(<r²>)^1/2	12.371

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

using model chemistry: HF/LANL2DZ

States and conformations

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