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	hartrees
Energy at 0K	-227.369441
Energy at 298.15K	-227.376534
Nuclear repulsion energy	155.073748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3386	0.56
2	A'	3083	2944	24.58
3	A'	3066	2927	1.84
4	A'	2388	2280	14.14
5	A'	1672	1597	24.29
6	A'	1496	1428	3.93
7	A'	1464	1398	3.13
8	A'	1395	1332	14.95
9	A'	1296	1237	1.47
10	A'	1142	1090	11.84
11	A'	1025	978	45.25
12	A'	970	926	6.10
13	A'	836	798	192.63
14	A'	535	511	1.64
15	A'	380	363	6.41
16	A'	164	156	6.93
17	A"	3634	3469	1.99
18	A"	3137	2995	16.75
19	A"	3109	2968	0.00
20	A"	1397	1333	0.08
21	A"	1308	1249	0.34
22	A"	1159	1106	0.03
23	A"	973	929	0.64
24	A"	760	725	2.61
25	A"	405	386	0.18
26	A"	309	295	43.00
27	A"	105	100	2.00

Atom	x (Å)	y (Å)	z (Å)
H1	2.532	-0.052	0.814
H2	2.532	-0.052	-0.814
N3	2.215	-0.565	0.000
H4	0.475	-1.278	0.876
H5	0.475	-1.278	-0.876
C6	0.776	-0.696	0.000
H7	0.274	1.232	0.880
H8	0.274	1.232	-0.880
C9	0.000	0.640	0.000
N10	-2.581	0.259	0.000
C11	-1.443	0.446	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6275	1.0125	2.3954	2.9305	2.0396	2.5981	3.1007	2.7479	5.1865	4.0873
H2	1.6275		1.0125	2.9305	2.3954	2.0396	3.1007	2.5981	2.7479	5.1865	4.0873
N3	1.0125	1.0125		2.0747	2.0747	1.4452	2.7873	2.7873	2.5215	4.8664	3.7948
H4	2.3954	2.9305	2.0747		1.7512	1.0935	2.5176	3.0692	2.1611	3.5308	2.7232
H5	2.9305	2.3954	2.0747	1.7512		1.0935	3.0692	2.5176	2.1611	3.5308	2.7232
C6	2.0396	2.0396	1.4452	1.0935	1.0935		2.1777	2.1777	1.5451	3.4901	2.4954
H7	2.5981	3.1007	2.7873	2.5176	3.0692	2.1777		1.7598	1.0951	3.1419	2.0826
H8	3.1007	2.5981	2.7873	3.0692	2.5176	2.1777	1.7598		1.0951	3.1419	2.0826
C9	2.7479	2.7479	2.5215	2.1611	2.1611	1.5451	1.0951	1.0951		2.6090	1.4555
N10	5.1865	5.1865	4.8664	3.5308	3.5308	3.4901	3.1419	3.1419	2.6090		1.1539
C11	4.0873	4.0873	3.7948	2.7232	2.7232	2.4954	2.0826	2.0826	1.4555	1.1539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	106.979	H1	N3	C6	110.947
H2	N3	C6	110.947	N3	C6	H4	108.825
N3	C6	H5	108.825	N3	C6	C9	114.922
H4	C6	H5	106.390	H4	C6	C9	108.771
H5	C6	C9	108.771	C6	C9	H7	109.971
C6	C9	H8	109.971	C6	C9	C11	112.500
H7	C9	H8	106.927	H7	C9	C11	108.650
H8	C9	C11	108.650	C9	C11	N10	178.292

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.255
2	H	0.255
3	N	-0.556
4	H	0.161
5	H	0.161
6	C	-0.181
7	H	0.176
8	H	0.176
9	C	-0.401
10	N	-0.328
11	C	0.281

	x	y	z	Total
	3.740	1.466	0.000	4.018
CHELPG
AIM
ESP

	x	y	z
x	8.689	0.039	0.000
y	0.039	5.243	0.000
z	0.000	0.000	5.187

<r²>	151.240
(<r²>)^1/2	12.298

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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