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	hartrees
Energy at 0K	-227.298034
Energy at 298.15K	-227.305108
Nuclear repulsion energy	154.968719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3526	3348	0.01
2	A'	3107	2949	24.98
3	A'	3082	2926	4.04
4	A'	2403	2281	13.29
5	A'	1706	1620	27.40
6	A'	1522	1444	4.27
7	A'	1493	1417	3.35
8	A'	1411	1339	16.51
9	A'	1313	1246	1.64
10	A'	1149	1091	12.09
11	A'	1030	978	51.24
12	A'	976	926	8.01
13	A'	845	802	220.97
14	A'	529	502	2.37
15	A'	376	357	8.02
16	A'	162	154	7.15
17	A"	3619	3435	0.43
18	A"	3159	2999	20.62
19	A"	3126	2967	0.67
20	A"	1408	1337	0.22
21	A"	1320	1253	0.41
22	A"	1173	1113	0.06
23	A"	979	929	0.89
24	A"	764	725	2.45
25	A"	398	378	0.03
26	A"	318	302	54.44
27	A"	106	100	1.79

Atom	x (Å)	y (Å)	z (Å)
H1	2.532	-0.044	0.816
H2	2.532	-0.044	-0.816
N3	2.217	-0.558	0.000
H4	0.484	-1.278	0.875
H5	0.484	-1.278	-0.875
C6	0.779	-0.695	0.000
H7	0.273	1.229	0.880
H8	0.273	1.229	-0.880
C9	0.000	0.638	0.000
N10	-2.586	0.253	0.000
C11	-1.444	0.444	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6317	1.0143	2.3923	2.9292	2.0407	2.5943	3.0987	2.7467	5.1915	4.0889
H2	1.6317		1.0143	2.9292	2.3923	2.0407	3.0987	2.5943	2.7467	5.1915	4.0889
N3	1.0143	1.0143		2.0710	2.0710	1.4446	2.7830	2.7830	2.5186	4.8706	3.7957
H4	2.3923	2.9292	2.0710		1.7510	1.0926	2.5166	3.0683	2.1616	3.5403	2.7298
H5	2.9292	2.3923	2.0710	1.7510		1.0926	3.0683	2.5166	2.1616	3.5403	2.7298
C6	2.0407	2.0407	1.4446	1.0926	1.0926		2.1756	2.1756	1.5437	3.4956	2.4980
H7	2.5943	3.0987	2.7830	2.5166	3.0683	2.1756		1.7598	1.0949	3.1470	2.0834
H8	3.0987	2.5943	2.7830	3.0683	2.5166	2.1756	1.7598		1.0949	3.1470	2.0834
C9	2.7467	2.7467	2.5186	2.1616	2.1616	1.5437	1.0949	1.0949		2.6146	1.4573
N10	5.1915	5.1915	4.8706	3.5403	3.5403	3.4956	3.1470	3.1470	2.6146		1.1576
C11	4.0889	4.0889	3.7957	2.7298	2.7298	2.4980	2.0834	2.0834	1.4573	1.1576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	107.098	H1	N3	C6	110.976
H2	N3	C6	110.976	N3	C6	H4	108.631
N3	C6	H5	108.631	N3	C6	C9	114.835
H4	C6	H5	106.512	H4	C6	C9	108.956
H5	C6	C9	108.956	C6	C9	H7	109.914
C6	C9	H8	109.914	C6	C9	C11	112.659
H7	C9	H8	106.960	H7	C9	C11	108.609
H8	C9	C11	108.609	C9	C11	N10	178.100

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

using model chemistry: B1B95/6-31G*

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	0.315
2	H	0.315
3	N	-0.723
4	H	0.192
5	H	0.192
6	C	-0.186
7	H	0.208
8	H	0.208
9	C	-0.398
10	N	-0.458
11	C	0.335

	x	y	z	Total
	3.623	1.621	0.000	3.969
CHELPG
AIM
ESP

	x	y	z
x	8.427	0.134	0.000
y	0.134	4.829	0.000
z	0.000	0.000	4.893

<r²>	151.574
(<r²>)^1/2	12.312

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

using model chemistry: B1B95/6-31G*

States and conformations

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