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	hartrees
Energy at 0K	-248.047405
Energy at 298.15K	-248.054171
Nuclear repulsion energy	196.851114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	3069	1.29
2	A'	3097	3063	2.50
3	A'	3080	3046	8.65
4	A'	2978	2945	11.16
5	A'	2948	2915	8.09
6	A'	2295	2270	24.65
7	A'	1685	1667	31.88
8	A'	1407	1392	6.26
9	A'	1360	1345	23.68
10	A'	1339	1325	12.02
11	A'	1309	1295	3.97
12	A'	1257	1243	0.74
13	A'	1221	1207	1.01
14	A'	1103	1091	8.35
15	A'	1060	1048	8.72
16	A'	959	948	1.15
17	A'	916	906	7.81
18	A'	572	566	0.93
19	A'	500	495	0.38
20	A'	261	258	0.92
21	A'	144	142	3.00
22	A"	3060	3027	9.35
23	A"	2976	2943	3.00
24	A"	1396	1380	11.34
25	A"	1212	1199	0.02
26	A"	1037	1025	1.31
27	A"	945	935	27.92
28	A"	817	808	9.94
29	A"	702	695	2.06
30	A"	487	482	4.94
31	A"	282	279	0.17
32	A"	194	192	0.77
33	A"	135	133	2.46

Atom	x (Å)	y (Å)	z (Å)
N1	-1.431	2.793	0.000
C2	-0.791	1.812	0.000
H3	1.095	0.784	0.000
C4	0.000	0.642	0.000
H5	-1.631	-0.694	0.000
C6	-0.530	-0.596	0.000
H7	-0.060	-2.455	0.877
H8	-0.060	-2.455	-0.877
C9	0.262	-1.845	0.000
H10	2.284	-2.637	0.000
H11	2.097	-1.099	-0.895
H12	2.097	-1.099	0.895
C13	1.758	-1.662	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1717	3.2278	2.5843	3.4927	3.5073	5.4952	5.4952	4.9382	6.5794	5.3288	5.3288	5.4792
C2	1.1717		2.1476	1.4127	2.6431	2.4226	4.4176	4.4176	3.8063	5.4080	4.1966	4.1966	4.3089
H3	3.2278	2.1476		1.1042	3.1005	2.1322	3.5494	3.5494	2.7584	3.6216	2.3131	2.3131	2.5344
C4	2.5843	1.4127	1.1042		2.1076	1.3465	3.2192	3.2192	2.5008	3.9954	2.8681	2.8681	2.8978
H5	3.4927	2.6431	3.1005	2.1076		1.1049	2.5178	2.5178	2.2157	4.3702	3.8545	3.8545	3.5244
C6	3.5073	2.4226	2.1322	1.3465	1.1049		2.1087	2.1087	1.4793	3.4759	2.8202	2.8202	2.5242
H7	5.4952	4.4176	3.5494	3.2192	2.5178	2.1087		1.7546	1.1159	2.5093	3.1037	2.5478	2.1691
H8	5.4952	4.4176	3.5494	3.2192	2.5178	2.1087	1.7546		1.1159	2.5093	2.5478	3.1037	2.1691
C9	4.9382	3.8063	2.7584	2.5008	2.2157	1.4793	1.1159	1.1159		2.1710	2.1735	2.1735	1.5072
H10	6.5794	5.4080	3.6216	3.9954	4.3702	3.4759	2.5093	2.5093	2.1710		1.7894	1.7894	1.1075
H11	5.3288	4.1966	2.3131	2.8681	3.8545	2.8202	3.1037	2.5478	2.1735	1.7894		1.7906	1.1105
H12	5.3288	4.1966	2.3131	2.8681	3.8545	2.8202	2.5478	3.1037	2.1735	1.7894	1.7906		1.1105
C13	5.4792	4.3089	2.5344	2.8978	3.5244	2.5242	2.1691	2.1691	1.5072	1.1075	1.1105	1.1105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.127	C2	C4	H3	116.606
C2	C4	C6	122.789	H3	C4	C6	120.605
C4	C6	H5	118.244	C4	C6	C9	124.435
H5	C6	C9	117.320	C6	C9	H7	107.867
C6	C9	H8	107.867	C6	C9	C13	115.387
H7	C9	H8	103.653	H7	C9	C13	110.681
H8	C9	C13	110.681	C9	C13	H10	111.343
C9	C13	H11	111.359	C9	C13	H12	111.359
H10	C13	H11	107.558	H10	C13	H12	107.558
H11	C13	H12	107.459

All results from a given calculation for C₅H₇N ((E)-2-Pentenenitrile)

using model chemistry: LSDA/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	N	-0.074
2	C	-0.103
3	H	0.064
4	C	-0.040
5	H	0.050
6	C	-0.035
7	H	0.092
8	H	0.092
9	C	-0.120
10	H	0.074
11	H	0.084
12	H	0.084
13	C	-0.171

	x	y	z	Total
	2.056	-4.367	0.000	4.827
CHELPG
AIM
ESP

	x	y	z
x	8.573	-1.983	0.000
y	-1.983	13.384	0.000
z	0.000	0.000	5.537

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H7N ((E)-2-Pentenenitrile)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₇N ((E)-2-Pentenenitrile)