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	hartrees
Energy at 0K	-225.910599
Energy at 298.15K	-225.917467
Nuclear repulsion energy	154.540055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3842	3459	9.53
2	A'	3250	2926	60.49
3	A'	3242	2920	4.19
4	A'	2515	2265	20.59
5	A'	1822	1641	50.86
6	A'	1651	1487	6.98
7	A'	1630	1468	8.87
8	A'	1534	1382	15.57
9	A'	1447	1303	0.18
10	A'	1205	1085	61.23
11	A'	1096	987	15.39
12	A'	1007	907	14.34
13	A'	576	519	4.11
14	A'	424	382	23.87
15	A'	284	256	476.99
16	A'	186	168	1.81
17	A"	3981	3585	19.18
18	A"	3315	2985	56.26
19	A"	3292	2964	0.99
20	A"	1487	1338	0.46
21	A"	1417	1276	1.38
22	A"	1266	1140	0.17
23	A"	1033	931	1.60
24	A"	832	749	3.53
25	A"	443	399	0.02
26	A"	247	223	29.63
27	A"	114	102	2.70

Atom	x (Å)	y (Å)	z (Å)
H1	2.672	-0.286	0.844
H2	2.672	-0.286	-0.844
N3	2.210	-0.535	0.000
H4	0.481	-1.274	0.869
H5	0.481	-1.274	-0.869
C6	0.772	-0.699	0.000
H7	0.273	1.227	0.873
H8	0.273	1.227	-0.873
C9	0.000	0.649	0.000
N10	-2.600	0.285	0.000
C11	-1.459	0.452	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6873	0.9936	2.4037	2.9510	2.1193	2.8363	3.3154	2.9538	5.3694	4.2808
H2	1.6873		0.9936	2.9510	2.4037	2.1193	3.3154	2.8363	2.9538	5.3694	4.2808
N3	0.9936	0.9936		2.0712	2.0712	1.4472	2.7607	2.7607	2.5074	4.8795	3.8002
H4	2.4037	2.9510	2.0712		1.7370	1.0817	2.5099	3.0551	2.1640	3.5603	2.7386
H5	2.9510	2.4037	2.0712	1.7370		1.0817	3.0551	2.5099	2.1640	3.5603	2.7386
C6	2.1193	2.1193	1.4472	1.0817	1.0817		2.1728	2.1728	1.5531	3.5126	2.5110
H7	2.8363	3.3154	2.7607	2.5099	3.0551	2.1728		1.7468	1.0826	3.1474	2.0894
H8	3.3154	2.8363	2.7607	3.0551	2.5099	2.1728	1.7468		1.0826	3.1474	2.0894
C9	2.9538	2.9538	2.5074	2.1640	2.1640	1.5531	1.0826	1.0826		2.6253	1.4726
N10	5.3694	5.3694	4.8795	3.5603	3.5603	3.5126	3.1474	3.1474	2.6253		1.1527
C11	4.2808	4.2808	3.8002	2.7386	2.7386	2.5110	2.0894	2.0894	1.4726	1.1527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	116.214	H1	N3	C6	119.354
H2	N3	C6	119.354	N3	C6	H4	109.116
N3	C6	H5	109.116	N3	C6	C9	113.340
H4	C6	H5	106.812	H4	C6	C9	109.125
H5	C6	C9	109.125	C6	C9	H7	109.759
C6	C9	H8	109.759	C6	C9	C11	112.145
H7	C9	H8	107.558	H7	C9	C11	108.750
H8	C9	C11	108.750	C9	C11	N10	179.312

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

using model chemistry: HF/SDD

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	0.325
2	H	0.325
3	N	-0.789
4	H	0.190
5	H	0.190
6	C	-0.160
7	H	0.215
8	H	0.215
9	C	-0.326
10	N	-0.080
11	C	-0.106

	x	y	z	Total
	4.340	1.124	0.000	4.483
CHELPG
AIM
ESP

	x	y	z
x	7.773	0.125	0.000
y	0.125	4.405	0.000
z	0.000	0.000	4.589

<r²>	154.372
(<r²>)^1/2	12.425

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

using model chemistry: HF/SDD

States and conformations

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