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	hartrees
Energy at 0K	-226.042785
Energy at 298.15K	-226.050146
Nuclear repulsion energy	155.769232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3728	3387	0.74
2	A'	3203	2910	41.85
3	A'	3194	2902	1.31
4	A'	2594	2357	15.75
5	A'	1802	1637	32.01
6	A'	1624	1475	3.02
7	A'	1594	1448	4.11
8	A'	1529	1389	15.87
9	A'	1417	1287	4.95
10	A'	1187	1078	19.24
11	A'	1100	999	49.15
12	A'	997	906	17.00
13	A'	888	806	197.81
14	A'	576	523	0.57
15	A'	408	371	8.38
16	A'	183	167	8.96
17	A"	3811	3462	1.96
18	A"	3252	2955	38.55
19	A"	3226	2931	0.82
20	A"	1502	1365	0.04
21	A"	1416	1286	0.12
22	A"	1258	1143	0.00
23	A"	1048	952	0.63
24	A"	818	743	0.97
25	A"	437	397	0.29
26	A"	318	289	48.52
27	A"	116	106	2.45

Atom	x (Å)	y (Å)	z (Å)
H1	2.539	-0.055	0.810
H2	2.539	-0.055	-0.810
N3	2.214	-0.542	0.000
H4	0.487	-1.272	0.870
H5	0.487	-1.272	-0.870
C6	0.776	-0.693	0.000
H7	0.257	1.225	0.875
H8	0.257	1.225	-0.875
C9	0.000	0.637	0.000
N10	-2.570	0.251	0.000
C11	-1.455	0.430	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6195	0.9998	2.3866	2.9178	2.0425	2.6176	3.1124	2.7536	5.1822	4.1043
H2	1.6195		0.9998	2.9178	2.3866	2.0425	3.1124	2.6176	2.7536	5.1822	4.1043
N3	0.9998	0.9998		2.0662	2.0662	1.4454	2.7784	2.7784	2.5085	4.8492	3.7955
H4	2.3866	2.9178	2.0662		1.7399	1.0841	2.5073	3.0549	2.1539	3.5247	2.7252
H5	2.9178	2.3866	2.0662	1.7399		1.0841	3.0549	2.5073	2.1539	3.5247	2.7252
C6	2.0425	2.0425	1.4454	1.0841	1.0841		2.1713	2.1713	1.5403	3.4769	2.4981
H7	2.6176	3.1124	2.7784	2.5073	3.0549	2.1713		1.7506	1.0850	3.1154	2.0802
H8	3.1124	2.6176	2.7784	3.0549	2.5073	2.1713	1.7506		1.0850	3.1154	2.0802
C9	2.7536	2.7536	2.5085	2.1539	2.1539	1.5403	1.0850	1.0850		2.5990	1.4697
N10	5.1822	5.1822	4.8492	3.5247	3.5247	3.4769	3.1154	3.1154	2.5990		1.1295
C11	4.1043	4.1043	3.7955	2.7252	2.7252	2.4981	2.0802	2.0802	1.4697	1.1295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	108.171	H1	N3	C6	112.008
H2	N3	C6	112.008	N3	C6	H4	108.706
N3	C6	H5	108.706	N3	C6	C9	114.275
H4	C6	H5	106.740	H4	C6	C9	109.074
H5	C6	C9	109.074	C6	C9	H7	110.396
C6	C9	H8	110.396	C6	C9	C11	112.160
H7	C9	H8	107.558	H7	C9	C11	108.089
H8	C9	C11	108.089	C9	C11	N10	178.959

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

using model chemistry: HF/6-311G**

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	0.187
2	H	0.187
3	N	-0.497
4	H	0.117
5	H	0.117
6	C	0.004
7	H	0.137
8	H	0.137
9	C	-0.146
10	N	-0.335
11	C	0.093

	x	y	z	Total
	3.823	1.571	0.000	4.133
CHELPG
AIM
ESP

	x	y	z
x	8.014	0.134	0.000
y	0.134	5.064	0.000
z	0.000	0.000	4.993

<r²>	151.371
(<r²>)^1/2	12.303

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

using model chemistry: HF/6-311G**

States and conformations

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