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	hartrees
Energy at 0K	-250.624920
Energy at 298.15K	-250.634182
HF Energy	-250.624920
Nuclear repulsion energy	226.803659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3067	3024	48.68
2	A₁	2993	2951	17.17
3	A₁	2267	2235	9.98
4	A₁	1494	1473	10.44
5	A₁	1404	1385	0.78
6	A₁	1242	1225	12.38
7	A₁	863	851	1.09
8	A₁	676	667	0.74
9	A₁	371	366	0.50
10	A₂	3069	3026	0.00
11	A₂	1449	1429	0.00
12	A₂	954	940	0.00
13	A₂	204	201	0.00
14	E	3073	3030	34.14
14	E	3073	3030	34.15
15	E	3062	3019	3.84
15	E	3062	3019	3.84
16	E	2988	2946	20.74
16	E	2988	2946	20.73
17	E	1473	1453	7.16
17	E	1473	1453	7.16
18	E	1460	1440	0.31
18	E	1460	1440	0.31
19	E	1371	1351	4.85
19	E	1371	1351	4.84
20	E	1199	1182	5.59
20	E	1199	1182	5.58
21	E	1032	1018	0.21
21	E	1032	1018	0.20
22	E	916	903	0.58
22	E	916	903	0.58
23	E	572	564	0.02
23	E	572	564	0.02
24	E	352	347	0.19
24	E	352	347	0.19
25	E	262	259	0.09
25	E	262	259	0.09
26	E	176	174	3.39
26	E	176	174	3.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.277
C2	0.000	0.000	1.194
C3	0.000	1.463	-0.771
C4	1.267	-0.732	-0.771
C5	-1.267	-0.732	-0.771
N6	0.000	0.000	2.354
H7	0.000	1.474	-1.865
H8	1.277	-0.737	-1.865
H9	-1.277	-0.737	-1.865
H10	-0.887	1.995	-0.417
H11	0.887	1.995	-0.417
H12	2.171	-0.229	-0.417
H13	1.284	-1.766	-0.417
H14	-1.284	-1.766	-0.417
H15	-2.171	-0.229	-0.417

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4709	1.5443	1.5443	1.5443	2.6309	2.1670	2.1670	2.1670	2.1878	2.1878	2.1878	2.1878	2.1878	2.1878
C2	1.4709		2.4496	2.4496	2.4496	1.1600	3.3957	3.3957	3.3957	2.7130	2.7130	2.7130	2.7130	2.7130	2.7130
C3	1.5443	2.4496		2.5345	2.5345	3.4502	1.0945	2.7695	2.7695	1.0932	1.0932	2.7758	3.4930	3.4930	2.7758
C4	1.5443	2.4496	2.5345		2.5345	3.4502	2.7695	1.0945	2.7695	3.4930	2.7758	1.0932	1.0932	2.7758	3.4930
C5	1.5443	2.4496	2.5345	2.5345		3.4502	2.7695	2.7695	1.0945	2.7758	3.4930	3.4930	2.7758	1.0932	1.0932
N6	2.6309	1.1600	3.4502	3.4502	3.4502		4.4691	4.4691	4.4691	3.5273	3.5273	3.5273	3.5273	3.5273	3.5273
H7	2.1670	3.3957	1.0945	2.7695	2.7695	4.4691		2.5537	2.5537	1.7766	1.7766	3.1171	3.7744	3.7744	3.1171
H8	2.1670	3.3957	2.7695	1.0945	2.7695	4.4691	2.5537		2.5537	3.7744	3.1171	1.7766	1.7766	3.1171	3.7744
H9	2.1670	3.3957	2.7695	2.7695	1.0945	4.4691	2.5537	2.5537		3.1171	3.7744	3.7744	3.1171	1.7766	1.7766
H10	2.1878	2.7130	1.0932	3.4930	2.7758	3.5273	1.7766	3.7744	3.1171		1.7739	3.7817	4.3426	3.7817	2.5687
H11	2.1878	2.7130	1.0932	2.7758	3.4930	3.5273	1.7766	3.1171	3.7744	1.7739		2.5687	3.7817	4.3426	3.7817
H12	2.1878	2.7130	2.7758	1.0932	3.4930	3.5273	3.1171	1.7766	3.7744	3.7817	2.5687		1.7739	3.7817	4.3426
H13	2.1878	2.7130	3.4930	1.0932	2.7758	3.5273	3.7744	1.7766	3.1171	4.3426	3.7817	1.7739		2.5687	3.7817
H14	2.1878	2.7130	3.4930	2.7758	1.0932	3.5273	3.7744	3.1171	1.7766	3.7817	4.3426	3.7817	2.5687		1.7739
H15	2.1878	2.7130	2.7758	3.4930	1.0932	3.5273	3.1171	3.7744	1.7766	2.5687	3.7817	4.3426	3.7817	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.081
C1	C3	H10	110.999	C1	C3	H11	110.999
C1	C4	H8	109.081	C1	C4	H12	110.999
C1	C4	H13	110.999	C1	C5	H9	109.081
C1	C5	H14	110.999	C1	C5	H15	110.999
C2	C1	C3	108.458	C2	C1	C4	108.458
C2	C1	C5	108.458	C3	C1	C4	110.465
C3	C1	C5	110.465	C4	C1	C5	110.465
H7	C3	H10	108.671	H7	C3	H11	108.671
H8	C4	H12	108.671	H8	C4	H13	108.671
H9	C5	H14	108.671	H9	C5	H15	108.671
H10	C3	H11	108.358	H12	C4	H13	108.358
H14	C5	H15	108.358

All results from a given calculation for C₅H₉N (Propanenitrile, 2,2-dimethyl-)

using model chemistry: B97D3/cc-pVTZ

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	C	0.102
2	C	-0.104
3	C	-0.233
4	C	-0.233
5	C	-0.233
6	N	-0.081
7	H	0.079
8	H	0.079
9	H	0.079
10	H	0.091
11	H	0.091
12	H	0.091
13	H	0.091
14	H	0.091
15	H	0.091

	x	y	z
x	8.852	0.000	0.000
y	0.000	8.853	-0.000
z	0.000	-0.000	10.818

<r²>	168.829
(<r²>)^1/2	12.993

All results from a given calculation for C5H9N (Propanenitrile, 2,2-dimethyl-)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉N (Propanenitrile, 2,2-dimethyl-)