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	hartrees
Energy at 0K	-227.385482
Energy at 298.15K	-227.392522
Nuclear repulsion energy	154.733402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3537	3389	2.45
2	A'	3088	2959	22.93
3	A'	3070	2942	2.58
4	A'	2371	2273	17.21
5	A'	1654	1585	27.02
6	A'	1481	1419	4.27
7	A'	1445	1385	4.60
8	A'	1384	1326	15.61
9	A'	1280	1227	0.58
10	A'	1136	1089	22.39
11	A'	1031	988	29.46
12	A'	968	928	4.92
13	A'	797	764	182.27
14	A'	527	505	1.96
15	A'	379	363	6.97
16	A'	163	157	7.22
17	A"	3627	3475	3.24
18	A"	3143	3012	16.92
19	A"	3116	2986	0.00
20	A"	1382	1325	0.04
21	A"	1296	1242	0.27
22	A"	1148	1100	0.01
23	A"	964	924	0.29
24	A"	755	724	2.08
25	A"	385	369	0.17
26	A"	293	280	39.22
27	A"	102	98	2.57

Atom	x (Å)	y (Å)	z (Å)
H1	2.551	-0.056	0.818
H2	2.551	-0.056	-0.818
N3	2.218	-0.556	0.000
H4	0.481	-1.277	0.879
H5	0.481	-1.277	-0.879
C6	0.778	-0.691	0.000
H7	0.268	1.236	0.885
H8	0.268	1.236	-0.885
C9	0.000	0.642	0.000
N10	-2.588	0.247	0.000
C11	-1.446	0.442	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6367	1.0147	2.4031	2.9417	2.0536	2.6243	3.1278	2.7683	5.2127	4.1099
H2	1.6367		1.0147	2.9417	2.4031	2.0536	3.1278	2.6243	2.7683	5.2127	4.1099
N3	1.0147	1.0147		2.0760	2.0760	1.4471	2.7925	2.7925	2.5210	4.8731	3.7977
H4	2.4031	2.9417	2.0760		1.7589	1.0970	2.5216	3.0775	2.1647	3.5379	2.7282
H5	2.9417	2.4031	2.0760	1.7589		1.0970	3.0775	2.5216	2.1647	3.5379	2.7282
C6	2.0536	2.0536	1.4471	1.0970	1.0970		2.1813	2.1813	1.5436	3.4942	2.4959
H7	2.6243	3.1278	2.7925	2.5216	3.0775	2.1813		1.7694	1.0988	3.1493	2.0853
H8	3.1278	2.6243	2.7925	3.0775	2.5216	2.1813	1.7694		1.0988	3.1493	2.0853
C9	2.7683	2.7683	2.5210	2.1647	2.1647	1.5436	1.0988	1.0988		2.6183	1.4596
N10	5.2127	5.2127	4.8731	3.5379	3.5379	3.4942	3.1493	3.1493	2.6183		1.1591
C11	4.1099	4.1099	3.7977	2.7282	2.7282	2.4959	2.0853	2.0853	1.4596	1.1591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	107.505	H1	N3	C6	111.864
H2	N3	C6	111.864	N3	C6	H4	108.594
N3	C6	H5	108.594	N3	C6	C9	114.865
H4	C6	H5	106.580	H4	C6	C9	108.946
H5	C6	C9	108.946	C6	C9	H7	110.142
C6	C9	H8	110.142	C6	C9	C11	112.394
H7	C9	H8	107.258	H7	C9	C11	108.373
H8	C9	C11	108.373	C9	C11	N10	178.126

All results from a given calculation for C₃H₆N₂ (3-Aminopropionitrile)

using model chemistry: mPW1PW91/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	-0.018
2	H	-0.018
3	N	-0.237
4	H	-0.228
5	H	-0.228
6	C	0.673
7	H	-0.092
8	H	-0.092
9	C	0.617
10	N	-0.321
11	C	-0.057

	x	y	z	Total
	3.823	1.476	0.000	4.098
CHELPG
AIM
ESP

	x	y	z
x	10.183	-0.150	0.000
y	-0.150	6.704	0.000
z	0.000	0.000	6.153

<r²>	152.483
(<r²>)^1/2	12.348

All results from a given calculation for C3H6N2 (3-Aminopropionitrile)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₆N₂ (3-Aminopropionitrile)