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	hartrees
Energy at 0K	-227.373444
Energy at 298.15K	-227.380529
Nuclear repulsion energy	154.846460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3384	0.39
2	A'	3068	2953	29.99
3	A'	3046	2932	4.88
4	A'	2363	2275	13.95
5	A'	1717	1653	35.34
6	A'	1503	1447	6.43
7	A'	1474	1419	3.89
8	A'	1397	1345	16.11
9	A'	1304	1256	0.60
10	A'	1129	1087	12.45
11	A'	1012	974	51.35
12	A'	964	928	6.31
13	A'	826	795	240.22
14	A'	531	511	2.46
15	A'	377	363	7.94
16	A'	165	158	6.85
17	A"	3598	3464	0.02
18	A"	3115	2999	26.12
19	A"	3083	2968	0.58
20	A"	1407	1354	0.23
21	A"	1318	1269	0.59
22	A"	1171	1128	0.06
23	A"	976	939	0.57
24	A"	758	730	2.35
25	A"	396	381	0.01
26	A"	318	306	50.78
27	A"	106	102	1.72

Atom	x (Å)	y (Å)	z (Å)
H1	2.547	-0.078	0.818
H2	2.547	-0.078	-0.818
N3	2.216	-0.576	0.000
H4	0.474	-1.284	0.875
H5	0.474	-1.284	-0.875
C6	0.774	-0.700	0.000
H7	0.277	1.232	0.880
H8	0.277	1.232	-0.880
C9	0.000	0.640	0.000
N10	-2.583	0.273	0.000
C11	-1.444	0.457	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6365	1.0138	2.3993	2.9360	2.0500	2.6214	3.1226	2.7699	5.2070	4.1093
H2	1.6365		1.0138	2.9360	2.3993	2.0500	3.1226	2.6214	2.7699	5.2070	4.1093
N3	1.0138	1.0138		2.0740	2.0740	1.4477	2.7935	2.7935	2.5280	4.8738	3.8033
H4	2.3993	2.9360	2.0740		1.7498	1.0936	2.5241	3.0739	2.1663	3.5406	2.7341
H5	2.9360	2.3993	2.0740	1.7498		1.0936	3.0739	2.5241	2.1663	3.5406	2.7341
C6	2.0500	2.0500	1.4477	1.0936	1.0936		2.1808	2.1808	1.5479	3.4952	2.5017
H7	2.6214	3.1226	2.7935	2.5241	3.0739	2.1808		1.7591	1.0959	3.1427	2.0831
H8	3.1226	2.6214	2.7935	3.0739	2.5241	2.1808	1.7591		1.0959	3.1427	2.0831
C9	2.7699	2.7699	2.5280	2.1663	2.1663	1.5479	1.0959	1.0959		2.6093	1.4560
N10	5.2070	5.2070	4.8738	3.5406	3.5406	3.4952	3.1427	3.1427	2.6093		1.1537
C11	4.1093	4.1093	3.8033	2.7341	2.7341	2.5017	2.0831	2.0831	1.4560	1.1537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	107.635	H1	N3	C6	111.564
H2	N3	C6	111.564	N3	C6	H4	108.594
N3	C6	H5	108.594	N3	C6	C9	115.067
H4	C6	H5	106.266	H4	C6	C9	108.981
H5	C6	C9	108.981	C6	C9	H7	109.969
C6	C9	H8	109.969	C6	C9	C11	112.744
H7	C9	H8	106.752	H7	C9	C11	108.606
H8	C9	C11	108.606	C9	C11	N10	178.079

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

using model chemistry: B3PW91/6-311G*

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	0.322
2	H	0.322
3	N	-0.735
4	H	0.246
5	H	0.246
6	C	-0.291
7	H	0.256
8	H	0.256
9	C	-0.502
10	N	-0.274
11	C	0.153

	x	y	z	Total
	3.764	1.553	0.000	4.071
CHELPG
AIM
ESP

<r²>	152.225
(<r²>)^1/2	12.338

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

using model chemistry: B3PW91/6-311G*

States and conformations

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