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	hartrees
Energy at 0K	-226.047837
Energy at 298.15K	-226.054907
Nuclear repulsion energy	154.299586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3490	3332	1.23
2	A'	3092	2953	24.34
3	A'	3073	2935	1.44
4	A'	2362	2256	9.01
5	A'	1716	1639	27.03
6	A'	1535	1466	6.86
7	A'	1516	1447	7.12
8	A'	1397	1334	8.15
9	A'	1324	1264	3.54
10	A'	1118	1067	21.08
11	A'	974	930	27.15
12	A'	969	925	1.45
13	A'	567	541	30.29
14	A'	547	522	334.24
15	A'	379	362	16.32
16	A'	177	169	4.16
17	A"	3600	3437	1.87
18	A"	3148	3006	16.93
19	A"	3116	2975	0.01
20	A"	1398	1335	0.08
21	A"	1336	1276	0.20
22	A"	1200	1146	0.14
23	A"	973	929	0.11
24	A"	766	731	4.03
25	A"	462	441	0.35
26	A"	326	311	54.25
27	A"	112	107	1.24

Atom	x (Å)	y (Å)	z (Å)
H1	2.599	-0.163	0.845
H2	2.599	-0.163	-0.845
N3	2.210	-0.573	0.000
H4	0.459	-1.284	0.881
H5	0.459	-1.284	-0.881
C6	0.764	-0.714	0.000
H7	0.295	1.224	0.886
H8	0.295	1.224	-0.886
C9	0.000	0.650	0.000
N10	-2.589	0.289	0.000
C11	-1.440	0.471	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6902	1.0166	2.4154	2.9688	2.0936	2.6894	3.1981	2.8509	5.2750	4.1746
H2	1.6902		1.0166	2.9688	2.4154	2.0936	3.1981	2.6894	2.8509	5.2750	4.1746
N3	1.0166	1.0166		2.0848	2.0848	1.4528	2.7718	2.7718	2.5259	4.8754	3.7965
H4	2.4154	2.9688	2.0848		1.7627	1.0929	2.5129	3.0722	2.1742	3.5412	2.7319
H5	2.9688	2.4154	2.0848	1.7627		1.0929	3.0722	2.5129	2.1742	3.5412	2.7319
C6	2.0936	2.0936	1.4528	1.0929	1.0929		2.1817	2.1817	1.5633	3.4994	2.5024
H7	2.6894	3.1981	2.7718	2.5129	3.0722	2.1817		1.7722	1.0960	3.1579	2.0884
H8	3.1981	2.6894	2.7718	3.0722	2.5129	2.1817	1.7722		1.0960	3.1579	2.0884
C9	2.8509	2.8509	2.5259	2.1742	2.1742	1.5633	1.0960	1.0960		2.6137	1.4512
N10	5.2750	5.2750	4.8754	3.5412	3.5412	3.4994	3.1579	3.1579	2.6137		1.1628
C11	4.1746	4.1746	3.7965	2.7319	2.7319	2.5024	2.0884	2.0884	1.4512	1.1628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	112.455	H1	N3	C6	114.805
H2	N3	C6	114.805	N3	C6	H4	109.147
N3	C6	H5	109.147	N3	C6	C9	113.703
H4	C6	H5	107.494	H4	C6	C9	108.584
H5	C6	C9	108.584	C6	C9	H7	108.985
C6	C9	H8	108.985	C6	C9	C11	112.166
H7	C9	H8	107.903	H7	C9	C11	109.353
H8	C9	C11	109.353	C9	C11	N10	178.090

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

using model chemistry: B1B95/3-21G*

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	0.287
2	H	0.287
3	N	-0.689
4	H	0.242
5	H	0.242
6	C	-0.234
7	H	0.260
8	H	0.260
9	C	-0.513
10	N	-0.486
11	C	0.343

	x	y	z	Total
	3.756	1.367	0.000	3.997
CHELPG
AIM
ESP

	x	y	z
x	7.932	0.076	0.000
y	0.076	4.214	0.000
z	0.000	0.000	4.506

<r²>	152.484
(<r²>)^1/2	12.348

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

using model chemistry: B1B95/3-21G*

States and conformations

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