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	hartrees
Energy at 0K	-250.580059
Energy at 298.15K	-250.589224
Nuclear repulsion energy	225.057477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3048	3031	29.60
2	A'	3042	3025	43.13
3	A'	3036	3019	3.93
4	A'	2973	2956	14.73
5	A'	2966	2950	16.79
6	A'	2250	2237	6.93
7	A'	1481	1473	7.66
8	A'	1462	1454	5.02
9	A'	1449	1441	0.45
10	A'	1395	1387	0.17
11	A'	1360	1353	1.68
12	A'	1226	1219	13.45
13	A'	1182	1176	5.77
14	A'	1021	1015	0.24
15	A'	901	896	0.49
16	A'	848	843	0.66
17	A'	666	662	0.88
18	A'	563	560	0.00
19	A'	365	363	0.51
20	A'	343	341	0.25
21	A'	253	252	0.15
22	A'	182	181	3.52
23	A"	3048	3031	30.35
24	A"	3044	3027	0.03
25	A"	3036	3019	3.16
26	A"	2967	2950	16.82
27	A"	1462	1454	5.11
28	A"	1449	1441	0.30
29	A"	1438	1430	0.00
30	A"	1362	1354	1.68
31	A"	1183	1176	5.80
32	A"	1023	1017	0.24
33	A"	944	939	0.00
34	A"	903	898	0.48
35	A"	563	560	0.00
36	A"	346	344	0.25
37	A"	258	256	0.11
38	A"	200	199	0.00
39	A"	183	182	3.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	0.000	0.000
C2	-1.202	0.000	0.000
C3	0.776	1.476	0.000
C4	0.776	-0.738	1.278
C5	0.776	-0.738	-1.278
N6	-2.371	0.001	0.000
H7	1.878	1.492	0.000
H8	1.878	-0.748	1.290
H9	1.878	-0.748	-1.290
H10	0.421	2.014	-0.891
H11	0.421	2.014	0.891
H12	0.423	-0.234	2.189
H13	0.420	-1.778	1.299
H14	0.420	-1.778	-1.299
H15	0.423	-0.234	-2.189

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4802	1.5574	1.5573	1.5573	2.6489	2.1872	2.1869	2.1869	2.2068	2.2068	2.2067	2.2067	2.2067	2.2067
C2	1.4802		2.4678	2.4681	2.4681	1.1687	3.4218	3.4218	3.4218	2.7355	2.7355	2.7369	2.7350	2.7350	2.7369
C3	1.5574	2.4678		2.5558	2.5558	3.4756	1.1014	2.7970	2.7970	1.1000	1.1000	2.8003	3.5217	3.5217	2.8003
C4	1.5573	2.4681	2.5558		2.5553	3.4759	2.7960	1.1013	2.7940	3.5217	2.8015	1.0999	1.1000	2.8013	3.5212
C5	1.5573	2.4681	2.5558	2.5553		3.4759	2.7960	2.7940	1.1013	2.8015	3.5217	3.5212	2.8013	1.1000	1.0999
N6	2.6489	1.1687	3.4756	3.4759	3.4759		4.5025	4.5026	4.5026	3.5556	3.5556	3.5576	3.5549	3.5549	3.5576
H7	2.1872	3.4218	1.1014	2.7960	2.7960	4.5025		2.5852	2.5852	1.7854	1.7854	3.1445	3.8088	3.8088	3.1445
H8	2.1869	3.4218	2.7970	1.1013	2.7940	4.5026	2.5852		2.5804	3.8090	3.1480	1.7854	1.7851	3.1447	3.8061
H9	2.1869	3.4218	2.7970	2.7940	1.1013	4.5026	2.5852	2.5804		3.1480	3.8090	3.8061	3.1447	1.7851	1.7854
H10	2.2068	2.7355	1.1000	3.5217	2.8015	3.5556	1.7854	3.8090	3.1480		1.7823	3.8136	4.3791	3.8140	2.5960
H11	2.2068	2.7355	1.1000	2.8015	3.5217	3.5556	1.7854	3.1480	3.8090	1.7823		2.5960	3.8140	4.3791	3.8136
H12	2.2067	2.7369	2.8003	1.0999	3.5212	3.5576	3.1445	1.7854	3.8061	3.8136	2.5960		1.7826	3.8148	4.3789
H13	2.2067	2.7350	3.5217	1.1000	2.8013	3.5549	3.8088	1.7851	3.1447	4.3791	3.8140	1.7826		2.5976	3.8148
H14	2.2067	2.7350	3.5217	2.8013	1.1000	3.5549	3.8088	3.1447	1.7851	3.8140	4.3791	3.8148	2.5976		1.7826
H15	2.2067	2.7369	2.8003	3.5212	1.0999	3.5576	3.1445	3.8061	1.7854	2.5960	3.8136	4.3789	3.8148	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.502
C1	C3	H10	111.121	C1	C3	H11	111.121
C1	C4	H8	109.490	C1	C4	H12	111.124
C1	C4	H13	111.118	C1	C5	H9	109.490
C1	C5	H14	111.118	C1	C5	H15	111.124
C2	C1	C3	108.644	C2	C1	C4	108.662
C2	C1	C5	108.662	C3	C1	C4	110.286
C3	C1	C5	110.286	C4	C1	C5	110.250
H7	C3	H10	108.396	H7	C3	H11	108.396
H8	C4	H12	108.400	H8	C4	H13	108.371
H9	C5	H14	108.371	H9	C5	H15	108.400
H10	C3	H11	108.220	H12	C4	H13	108.252
H14	C5	H15	108.252

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

using model chemistry: BLYP/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	C	0.145
2	C	0.288
3	C	-0.365
4	C	-0.365
5	C	-0.365
6	N	-0.363
7	H	0.106
8	H	0.106
9	H	0.106
10	H	0.118
11	H	0.118
12	H	0.118
13	H	0.118
14	H	0.118
15	H	0.118

	x	y	z	Total
	3.879	-0.001	0.000	3.879
CHELPG
AIM
ESP

	x	y	z
x	10.092	-0.001	0.000
y	-0.001	8.006	0.000
z	0.000	0.000	8.004

<r²>	170.845
(<r²>)^1/2	13.071

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

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

States and conformations

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