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	hartrees
Energy at 0K	-227.356138
Energy at 298.15K	-227.363151
Nuclear repulsion energy	154.450408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3512	3388	2.39
2	A'	3071	2962	22.87
3	A'	3051	2943	3.06
4	A'	2350	2266	16.81
5	A'	1645	1587	26.23
6	A'	1473	1421	4.17
7	A'	1437	1386	4.50
8	A'	1374	1325	15.55
9	A'	1273	1227	0.54
10	A'	1125	1085	21.89
11	A'	1018	982	30.84
12	A'	961	927	4.34
13	A'	790	762	182.30
14	A'	522	504	2.19
15	A'	376	363	6.76
16	A'	162	157	7.07
17	A"	3601	3474	2.82
18	A"	3125	3014	17.23
19	A"	3096	2987	0.04
20	A"	1374	1326	0.04
21	A"	1288	1243	0.28
22	A"	1142	1101	0.01
23	A"	959	925	0.27
24	A"	752	725	2.08
25	A"	381	367	0.15
26	A"	292	282	38.77
27	A"	101	97	2.51

Atom	x (Å)	y (Å)	z (Å)
H1	2.556	-0.062	0.820
H2	2.556	-0.062	-0.820
N3	2.222	-0.562	0.000
H4	0.481	-1.279	0.881
H5	0.481	-1.279	-0.881
C6	0.778	-0.694	0.000
H7	0.270	1.238	0.886
H8	0.270	1.238	-0.886
C9	0.000	0.643	0.000
N10	-2.593	0.252	0.000
C11	-1.448	0.447	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6391	1.0164	2.4070	2.9463	2.0575	2.6315	3.1350	2.7757	5.2233	4.1185
H2	1.6391		1.0164	2.9463	2.4070	2.0575	3.1350	2.6315	2.7757	5.2233	4.1185
N3	1.0164	1.0164		2.0790	2.0790	1.4498	2.7991	2.7991	2.5276	4.8827	3.8054
H4	2.4070	2.9463	2.0790		1.7615	1.0985	2.5260	3.0824	2.1686	3.5447	2.7335
H5	2.9463	2.4070	2.0790	1.7615		1.0985	3.0824	2.5260	2.1686	3.5447	2.7335
C6	2.0575	2.0575	1.4498	1.0985	1.0985		2.1853	2.1853	1.5472	3.5009	2.5009
H7	2.6315	3.1350	2.7991	2.5260	3.0824	2.1853		1.7715	1.1004	3.1542	2.0880
H8	3.1350	2.6315	2.7991	3.0824	2.5260	2.1853	1.7715		1.1004	3.1542	2.0880
C9	2.7757	2.7757	2.5276	2.1686	2.1686	1.5472	1.1004	1.1004		2.6220	1.4609
N10	5.2233	5.2233	4.8827	3.5447	3.5447	3.5009	3.1542	3.1542	2.6220		1.1615
C11	4.1185	4.1185	3.8054	2.7335	2.7335	2.5009	2.0880	2.0880	1.4609	1.1615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	107.470	H1	N3	C6	111.876
H2	N3	C6	111.876	N3	C6	H4	108.555
N3	C6	H5	108.555	N3	C6	C9	114.962
H4	C6	H5	106.598	H4	C6	C9	108.925
H5	C6	C9	108.925	C6	C9	H7	110.114
C6	C9	H8	110.114	C6	C9	C11	112.448
H7	C9	H8	107.212	H7	C9	C11	108.395
H8	C9	C11	108.395	C9	C11	N10	178.101

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

using model chemistry: B3PW91/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	-0.033
2	H	-0.033
3	N	-0.201
4	H	-0.252
5	H	-0.252
6	C	0.717
7	H	-0.123
8	H	-0.123
9	C	0.676
10	N	-0.288
11	C	-0.088

	x	y	z	Total
	3.828	1.460	0.000	4.097
CHELPG
AIM
ESP

	x	y	z
x	10.308	-0.168	0.000
y	-0.168	6.760	0.000
z	0.000	0.000	6.197

<r²>	152.993
(<r²>)^1/2	12.369

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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