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	hartrees
Energy at 0K	-227.117757
Energy at 298.15K	-227.124719
Nuclear repulsion energy	153.491156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3382	3333	0.75
2	A'	3007	2964	24.12
3	A'	2977	2935	5.94
4	A'	2278	2246	13.92
5	A'	1655	1631	22.66
6	A'	1471	1450	4.19
7	A'	1442	1422	2.84
8	A'	1355	1336	16.46
9	A'	1264	1246	1.52
10	A'	1109	1094	6.95
11	A'	974	960	62.25
12	A'	946	932	3.99
13	A'	829	817	217.38
14	A'	509	502	4.35
15	A'	364	359	6.88
16	A'	156	154	6.17
17	A"	3472	3422	0.07
18	A"	3057	3013	20.11
19	A"	3017	2974	1.66
20	A"	1367	1347	0.34
21	A"	1277	1259	0.57
22	A"	1135	1119	0.05
23	A"	950	937	0.79
24	A"	744	734	2.83
25	A"	382	377	0.00
26	A"	322	317	51.28
27	A"	103	102	1.59

Atom	x (Å)	y (Å)	z (Å)
H1	2.547	-0.049	0.822
H2	2.547	-0.049	-0.822
N3	2.235	-0.580	0.000
H4	0.480	-1.290	0.885
H5	0.480	-1.290	-0.885
C6	0.783	-0.704	0.000
H7	0.285	1.242	0.888
H8	0.285	1.242	-0.888
C9	0.000	0.647	0.000
N10	-2.608	0.261	0.000
C11	-1.452	0.462	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6433	1.0267	2.4109	2.9531	2.0528	2.6053	3.1155	2.7649	5.2291	4.1136
H2	1.6433		1.0267	2.9531	2.4109	2.0528	3.1155	2.6053	2.7649	5.2291	4.1136
N3	1.0267	1.0267		2.0893	2.0893	1.4570	2.8127	2.8127	2.5493	4.9155	3.8308
H4	2.4109	2.9531	2.0893		1.7698	1.1036	2.5393	3.0970	2.1824	3.5674	2.7538
H5	2.9531	2.4109	2.0893	1.7698		1.1036	3.0970	2.5393	2.1824	3.5674	2.7538
C6	2.0528	2.0528	1.4570	1.1036	1.1036		2.1962	2.1962	1.5610	3.5258	2.5204
H7	2.6053	3.1155	2.8127	2.5393	3.0970	2.1962		1.7761	1.1065	3.1813	2.1005
H8	3.1155	2.6053	2.8127	3.0970	2.5393	2.1962	1.7761		1.1065	3.1813	2.1005
C9	2.7649	2.7649	2.5493	2.1824	2.1824	1.5610	1.1065	1.1065		2.6365	1.4632
N10	5.2291	5.2291	4.9155	3.5674	3.5674	3.5258	3.1813	3.1813	2.6365		1.1740
C11	4.1136	4.1136	3.8308	2.7538	2.7538	2.5204	2.1005	2.1005	1.4632	1.1740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	106.315	H1	N3	C6	110.274
H2	N3	C6	110.274	N3	C6	H4	108.569
N3	C6	H5	108.569	N3	C6	C9	115.234
H4	C6	H5	106.609	H4	C6	C9	108.761
H5	C6	C9	108.761	C6	C9	H7	109.660
C6	C9	H8	109.660	C6	C9	C11	112.861
H7	C9	H8	106.750	H7	C9	C11	108.860
H8	C9	C11	108.860	C9	C11	N10	177.388

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

using model chemistry: PBEPBE/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	0.303
2	H	0.303
3	N	-0.675
4	H	0.185
5	H	0.185
6	C	-0.192
7	H	0.198
8	H	0.198
9	C	-0.400
10	N	-0.462
11	C	0.357

	x	y	z	Total
	3.646	1.572	0.000	3.970
CHELPG
AIM
ESP

	x	y	z
x	9.113	0.043	0.000
y	0.043	5.034	0.000
z	0.000	0.000	5.045

<r²>	153.954
(<r²>)^1/2	12.408

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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