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	hartrees
Energy at 0K	-227.321249
Energy at 298.15K	-227.328310
Nuclear repulsion energy	155.143579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3382	0.44
2	A'	3078	2948	24.76
3	A'	3061	2931	2.01
4	A'	2381	2280	13.53
5	A'	1660	1590	23.23
6	A'	1488	1425	3.51
7	A'	1456	1394	2.86
8	A'	1383	1325	15.80
9	A'	1285	1230	1.76
10	A'	1137	1089	12.10
11	A'	1020	977	43.67
12	A'	967	926	6.24
13	A'	829	794	190.57
14	A'	531	509	1.72
15	A'	375	359	6.56
16	A'	162	155	6.82
17	A"	3618	3465	1.53
18	A"	3132	2999	17.33
19	A"	3104	2973	0.02
20	A"	1386	1327	0.09
21	A"	1297	1242	0.37
22	A"	1149	1100	0.03
23	A"	965	924	0.67
24	A"	754	722	2.37
25	A"	403	386	0.20
26	A"	305	292	42.45
27	A"	104	100	1.93

Atom	x (Å)	y (Å)	z (Å)
H1	2.529	-0.048	0.814
H2	2.529	-0.048	-0.814
N3	2.214	-0.563	0.000
H4	0.475	-1.277	0.875
H5	0.475	-1.277	-0.875
C6	0.776	-0.696	0.000
H7	0.275	1.230	0.879
H8	0.275	1.230	-0.879
C9	0.000	0.639	0.000
N10	-2.580	0.256	0.000
C11	-1.442	0.446	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6272	1.0127	2.3941	2.9292	2.0386	2.5924	3.0956	2.7441	5.1827	4.0831
H2	1.6272		1.0127	2.9292	2.3941	2.0386	3.0956	2.5924	2.7441	5.1827	4.0831
N3	1.0127	1.0127		2.0739	2.0739	1.4449	2.7837	2.7837	2.5194	4.8641	3.7924
H4	2.3941	2.9292	2.0739		1.7506	1.0928	2.5148	3.0665	2.1594	3.5289	2.7216
H5	2.9292	2.3941	2.0739	1.7506		1.0928	3.0665	2.5148	2.1594	3.5289	2.7216
C6	2.0386	2.0386	1.4449	1.0928	1.0928		2.1753	2.1753	1.5437	3.4883	2.4937
H7	2.5924	3.0956	2.7837	2.5148	3.0665	2.1753		1.7590	1.0945	3.1418	2.0817
H8	3.0956	2.5924	2.7837	3.0665	2.5148	2.1753	1.7590		1.0945	3.1418	2.0817
C9	2.7441	2.7441	2.5194	2.1594	2.1594	1.5437	1.0945	1.0945		2.6085	1.4545
N10	5.1827	5.1827	4.8641	3.5289	3.5289	3.4883	3.1418	3.1418	2.6085		1.1543
C11	4.0831	4.0831	3.7924	2.7216	2.7216	2.4937	2.0817	2.0817	1.4545	1.1543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	106.908	H1	N3	C6	110.868
H2	N3	C6	110.868	N3	C6	H4	108.827
N3	C6	H5	108.827	N3	C6	C9	114.877
H4	C6	H5	106.440	H4	C6	C9	108.771
H5	C6	C9	108.771	C6	C9	H7	109.918
C6	C9	H8	109.918	C6	C9	C11	112.518
H7	C9	H8	106.948	H7	C9	C11	108.685
H8	C9	C11	108.685	C9	C11	N10	178.208

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

using model chemistry: B1B95/6-31G(2df,p)

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	0.243
2	H	0.243
3	N	-0.533
4	H	0.145
5	H	0.145
6	C	-0.149
7	H	0.159
8	H	0.159
9	C	-0.368
10	N	-0.318
11	C	0.272

	x	y	z	Total
	3.710	1.448	0.000	3.982
CHELPG
AIM
ESP

	x	y	z
x	8.731	0.044	0.000
y	0.044	5.257	0.000
z	0.000	0.000	5.206

<r²>	151.066
(<r²>)^1/2	12.291

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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