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	hartrees
Energy at 0K	-227.134021
Energy at 298.15K	-227.141011
Nuclear repulsion energy	153.428162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3369	3350	0.93
2	A'	2986	2969	25.32
3	A'	2966	2949	4.61
4	A'	2271	2258	13.55
5	A'	1601	1591	16.72
6	A'	1419	1410	2.90
7	A'	1385	1377	3.04
8	A'	1328	1320	18.80
9	A'	1235	1228	3.06
10	A'	1108	1101	8.49
11	A'	981	975	49.64
12	A'	946	941	8.14
13	A'	832	827	177.20
14	A'	508	505	4.29
15	A'	366	364	5.62
16	A'	157	156	5.15
17	A"	3450	3430	0.01
18	A"	3038	3021	18.81
19	A"	3008	2990	0.26
20	A"	1343	1335	0.51
21	A"	1252	1245	0.71
22	A"	1110	1103	0.00
23	A"	936	931	0.40
24	A"	740	736	2.67
25	A"	379	377	0.15
26	A"	327	325	38.67
27	A"	104	103	1.50

Atom	x (Å)	y (Å)	z (Å)
H1	2.539	-0.027	0.819
H2	2.539	-0.027	-0.819
N3	2.237	-0.575	0.000
H4	0.480	-1.295	0.888
H5	0.480	-1.295	-0.888
C6	0.787	-0.704	0.000
H7	0.281	1.242	0.892
H8	0.281	1.242	-0.892
C9	0.000	0.640	0.000
N10	-2.610	0.261	0.000
C11	-1.452	0.458	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6374	1.0308	2.4190	2.9597	2.0490	2.5903	3.1033	2.7494	5.2211	4.1021
H2	1.6374		1.0308	2.9597	2.4190	2.0490	3.1033	2.5903	2.7494	5.2211	4.1021
N3	1.0308	1.0308		2.0960	2.0960	1.4560	2.8146	2.8146	2.5458	4.9183	3.8305
H4	2.4190	2.9597	2.0960		1.7760	1.1099	2.5445	3.1051	2.1825	3.5715	2.7554
H5	2.9597	2.4190	2.0960	1.7760		1.1099	3.1051	2.5445	2.1825	3.5715	2.7554
C6	2.0490	2.0490	1.4560	1.1099	1.1099		2.1991	2.1991	1.5572	3.5308	2.5218
H7	2.5903	3.1033	2.8146	2.5445	3.1051	2.1991		1.7837	1.1120	3.1806	2.1006
H8	3.1033	2.5903	2.8146	3.1051	2.5445	2.1991	1.7837		1.1120	3.1806	2.1006
C9	2.7494	2.7494	2.5458	2.1825	2.1825	1.5572	1.1120	1.1120		2.6372	1.4630
N10	5.2211	5.2211	4.9183	3.5715	3.5715	3.5308	3.1806	3.1806	2.6372		1.1749
C11	4.1021	4.1021	3.8305	2.7554	2.7554	2.5218	2.1006	2.1006	1.4630	1.1749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	105.173	H1	N3	C6	109.787
H2	N3	C6	109.787	N3	C6	H4	108.795
N3	C6	H5	108.795	N3	C6	C9	115.281
H4	C6	H5	106.263	H4	C6	C9	108.667
H5	C6	C9	108.667	C6	C9	H7	109.828
C6	C9	H8	109.828	C6	C9	C11	113.192
H7	C9	H8	106.648	H7	C9	C11	108.562
H8	C9	C11	108.562	C9	C11	N10	177.487

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

using model chemistry: PBEPBE/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	0.081
2	H	0.081
3	N	-0.159
4	H	0.054
5	H	0.054
6	C	0.001
7	H	0.067
8	H	0.067
9	C	-0.032
10	N	-0.117
11	C	-0.098

	x	y	z	Total
	3.644	1.368	0.000	3.893
CHELPG
AIM
ESP

	x	y	z
x	9.232	0.022	0.000
y	0.022	5.461	0.000
z	0.000	0.000	5.286

<r²>	153.885
(<r²>)^1/2	12.405

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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