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	hartrees
Energy at 0K	-227.408824
Energy at 298.15K	-227.415892
Nuclear repulsion energy	154.141398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3327	0.22
2	A'	3074	2945	27.08
3	A'	3047	2919	5.86
4	A'	2366	2267	11.31
5	A'	1701	1630	24.23
6	A'	1522	1458	3.16
7	A'	1496	1433	2.52
8	A'	1409	1350	15.90
9	A'	1316	1261	2.93
10	A'	1122	1075	8.60
11	A'	1002	960	61.80
12	A'	957	916	5.19
13	A'	845	809	211.42
14	A'	523	501	2.18
15	A'	377	361	7.40
16	A'	164	157	7.05
17	A"	3560	3410	0.00
18	A"	3121	2990	24.84
19	A"	3084	2954	1.79
20	A"	1406	1347	0.20
21	A"	1320	1265	0.39
22	A"	1175	1125	0.03
23	A"	981	940	0.83
24	A"	766	734	1.96
25	A"	394	377	0.02
26	A"	322	308	52.37
27	A"	108	103	1.80

Atom	x (Å)	y (Å)	z (Å)
H1	2.548	-0.057	0.818
H2	2.548	-0.057	-0.818
N3	2.229	-0.573	0.000
H4	0.483	-1.284	0.879
H5	0.483	-1.284	-0.879
C6	0.780	-0.702	0.000
H7	0.278	1.235	0.882
H8	0.278	1.235	-0.882
C9	0.000	0.644	0.000
N10	-2.598	0.263	0.000
C11	-1.453	0.455	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6366	1.0184	2.4032	2.9414	2.0524	2.6126	3.1165	2.7664	5.2202	4.1152
H2	1.6366		1.0184	2.9414	2.4032	2.0524	3.1165	2.6126	2.7664	5.2202	4.1152
N3	1.0184	1.0184		2.0806	2.0806	1.4551	2.8021	2.8021	2.5394	4.8987	3.8222
H4	2.4032	2.9414	2.0806		1.7574	1.0952	2.5278	3.0806	2.1733	3.5575	2.7460
H5	2.9414	2.4032	2.0806	1.7574		1.0952	3.0806	2.5278	2.1733	3.5575	2.7460
C6	2.0524	2.0524	1.4551	1.0952	1.0952		2.1869	2.1869	1.5555	3.5127	2.5141
H7	2.6126	3.1165	2.8021	2.5278	3.0806	2.1869		1.7640	1.0977	3.1612	2.0935
H8	3.1165	2.6126	2.8021	3.0806	2.5278	2.1869	1.7640		1.0977	3.1612	2.0935
C9	2.7664	2.7664	2.5394	2.1733	2.1733	1.5555	1.0977	1.0977		2.6255	1.4648
N10	5.2202	5.2202	4.8987	3.5575	3.5575	3.5127	3.1612	3.1612	2.6255		1.1611
C11	4.1152	4.1152	3.8222	2.7460	2.7460	2.5141	2.0935	2.0935	1.4648	1.1611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	106.938	H1	N3	C6	110.912
H2	N3	C6	110.912	N3	C6	H4	108.514
N3	C6	H5	108.514	N3	C6	C9	114.977
H4	C6	H5	106.709	H4	C6	C9	108.908
H5	C6	C9	108.908	C6	C9	H7	109.821
C6	C9	H8	109.821	C6	C9	C11	112.657
H7	C9	H8	106.936	H7	C9	C11	108.716
H8	C9	C11	108.716	C9	C11	N10	177.944

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

using model chemistry: B3LYPultrafine/6-31G*

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	0.301
2	H	0.301
3	N	-0.697
4	H	0.171
5	H	0.171
6	C	-0.143
7	H	0.185
8	H	0.185
9	C	-0.353
10	N	-0.467
11	C	0.346

	x	y	z	Total
	3.625	1.595	0.000	3.960
CHELPG
AIM
ESP

	x	y	z
x	8.537	0.113	0.000
y	0.113	4.857	0.000
z	0.000	0.000	4.937

<r²>	153.235
(<r²>)^1/2	12.379

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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