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	hartrees
Energy at 0K	-227.358606
Energy at 298.15K	-227.365702
Nuclear repulsion energy	154.831007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3551	3379	0.14
2	A'	3096	2946	25.35
3	A'	3075	2926	3.03
4	A'	2397	2281	14.29
5	A'	1682	1600	27.08
6	A'	1510	1436	4.23
7	A'	1478	1406	3.79
8	A'	1405	1337	15.31
9	A'	1305	1242	0.94
10	A'	1145	1089	13.59
11	A'	1025	975	44.98
12	A'	973	926	5.95
13	A'	825	785	227.38
14	A'	530	505	2.47
15	A'	380	362	7.55
16	A'	164	156	7.04
17	A"	3646	3469	1.09
18	A"	3150	2997	19.42
19	A"	3120	2969	0.24
20	A"	1401	1333	0.15
21	A"	1314	1251	0.33
22	A"	1165	1109	0.05
23	A"	976	928	0.72
24	A"	764	727	2.81
25	A"	399	379	0.02
26	A"	323	307	51.68
27	A"	107	102	1.90

Atom	x (Å)	y (Å)	z (Å)
H1	2.539	-0.053	0.817
H2	2.539	-0.053	-0.817
N3	2.218	-0.560	0.000
H4	0.482	-1.280	0.876
H5	0.482	-1.280	-0.876
C6	0.780	-0.697	0.000
H7	0.272	1.231	0.880
H8	0.272	1.231	-0.880
C9	0.000	0.638	0.000
N10	-2.589	0.258	0.000
C11	-1.445	0.446	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6333	1.0134	2.3958	2.9326	2.0433	2.6058	3.1090	2.7547	5.2011	4.0973
H2	1.6333		1.0134	2.9326	2.3958	2.0433	3.1090	2.6058	2.7547	5.2011	4.0973
N3	1.0134	1.0134		2.0738	2.0738	1.4451	2.7879	2.7879	2.5214	4.8761	3.7995
H4	2.3958	2.9326	2.0738		1.7513	1.0934	2.5193	3.0709	2.1628	3.5438	2.7314
H5	2.9326	2.3958	2.0738	1.7513		1.0934	3.0709	2.5193	2.1628	3.5438	2.7314
C6	2.0433	2.0433	1.4451	1.0934	1.0934		2.1792	2.1792	1.5461	3.5011	2.5017
H7	2.6058	3.1090	2.7879	2.5193	3.0709	2.1792		1.7608	1.0954	3.1468	2.0828
H8	3.1090	2.6058	2.7879	3.0709	2.5193	2.1792	1.7608		1.0954	3.1468	2.0828
C9	2.7547	2.7547	2.5214	2.1628	2.1628	1.5461	1.0954	1.0954		2.6164	1.4580
N10	5.2011	5.2011	4.8761	3.5438	3.5438	3.5011	3.1468	3.1468	2.6164		1.1587
C11	4.0973	4.0973	3.7995	2.7314	2.7314	2.5017	2.0828	2.0828	1.4580	1.1587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	107.384	H1	N3	C6	111.215
H2	N3	C6	111.215	N3	C6	H4	108.768
N3	C6	H5	108.768	N3	C6	C9	114.864
H4	C6	H5	106.429	H4	C6	C9	108.842
H5	C6	C9	108.842	C6	C9	H7	109.999
C6	C9	H8	109.999	C6	C9	C11	112.732
H7	C9	H8	106.971	H7	C9	C11	108.478
H8	C9	C11	108.478	C9	C11	N10	178.192

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

using model chemistry: mPW1PW91/6-31G**

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	0.262
2	H	0.262
3	N	-0.625
4	H	0.162
5	H	0.162
6	C	-0.119
7	H	0.179
8	H	0.179
9	C	-0.324
10	N	-0.484
11	C	0.346

	x	y	z	Total
	3.697	1.578	0.000	4.020
CHELPG
AIM
ESP

<r²>	151.871
(<r²>)^1/2	12.324

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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