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	hartrees
Energy at 0K	-250.580357
Energy at 298.15K	-250.589661
Nuclear repulsion energy	227.821009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	3016	34.91
2	A₁	3062	2932	12.56
3	A₁	2373	2272	10.23
4	A₁	1511	1447	10.78
5	A₁	1418	1358	1.65
6	A₁	1272	1218	14.89
7	A₁	892	854	0.86
8	A₁	699	669	1.20
9	A₁	360	345	0.48
10	A₂	3154	3020	0.00
11	A₂	1466	1404	0.00
12	A₂	958	917	0.00
13	A₂	208	200	0.00
14	E	3156	3023	21.68
14	E	3156	3023	21.66
15	E	3146	3013	3.34
15	E	3146	3013	3.34
16	E	3058	2929	15.00
16	E	3058	2929	15.04
17	E	1491	1428	6.55
17	E	1491	1428	6.56
18	E	1477	1414	0.62
18	E	1477	1414	0.62
19	E	1386	1327	5.58
19	E	1386	1327	5.57
20	E	1235	1182	4.59
20	E	1235	1182	4.58
21	E	1045	1001	0.02
21	E	1045	1001	0.02
22	E	944	904	1.27
22	E	944	904	1.27
23	E	583	558	0.06
23	E	583	558	0.06
24	E	343	328	0.31
24	E	343	328	0.30
25	E	264	253	0.15
25	E	264	253	0.15
26	E	185	177	3.95
26	E	185	177	3.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.277
C2	0.000	0.000	1.190
C3	0.000	1.454	-0.768
C4	1.259	-0.727	-0.768
C5	-1.259	-0.727	-0.768
N6	0.000	0.000	2.345
H7	0.000	1.465	-1.860
H8	1.269	-0.733	-1.860
H9	-1.269	-0.733	-1.860
H10	-0.885	1.987	-0.416
H11	0.885	1.987	-0.416
H12	2.163	-0.227	-0.416
H13	1.278	-1.760	-0.416
H14	-1.278	-1.760	-0.416
H15	-2.163	-0.227	-0.416

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4675	1.5342	1.5342	1.5342	2.6222	2.1571	2.1571	2.1571	2.1794	2.1794	2.1794	2.1794	2.1794	2.1794
C2	1.4675		2.4387	2.4387	2.4387	1.1547	3.3842	3.3842	3.3842	2.7041	2.7041	2.7041	2.7041	2.7041	2.7041
C3	1.5342	2.4387		2.5178	2.5178	3.4354	1.0926	2.7538	2.7538	1.0912	1.0912	2.7618	3.4761	3.4761	2.7618
C4	1.5342	2.4387	2.5178		2.5178	3.4354	2.7538	1.0926	2.7538	3.4761	2.7618	1.0912	1.0912	2.7618	3.4761
C5	1.5342	2.4387	2.5178	2.5178		3.4354	2.7538	2.7538	1.0926	2.7618	3.4761	3.4761	2.7618	1.0912	1.0912
N6	2.6222	1.1547	3.4354	3.4354	3.4354		4.4532	4.4532	4.4532	3.5150	3.5150	3.5150	3.5150	3.5150	3.5150
H7	2.1571	3.3842	1.0926	2.7538	2.7538	4.4532		2.5379	2.5379	1.7720	1.7720	3.1029	3.7575	3.7575	3.1029
H8	2.1571	3.3842	2.7538	1.0926	2.7538	4.4532	2.5379		2.5379	3.7575	3.1029	1.7720	1.7720	3.1029	3.7575
H9	2.1571	3.3842	2.7538	2.7538	1.0926	4.4532	2.5379	2.5379		3.1029	3.7575	3.7575	3.1029	1.7720	1.7720
H10	2.1794	2.7041	1.0912	3.4761	2.7618	3.5150	1.7720	3.7575	3.1029		1.7696	3.7671	4.3261	3.7672	2.5565
H11	2.1794	2.7041	1.0912	2.7618	3.4761	3.5150	1.7720	3.1029	3.7575	1.7696		2.5565	3.7672	4.3261	3.7671
H12	2.1794	2.7041	2.7618	1.0912	3.4761	3.5150	3.1029	1.7720	3.7575	3.7671	2.5565		1.7696	3.7671	4.3261
H13	2.1794	2.7041	3.4761	1.0912	2.7618	3.5150	3.7575	1.7720	3.1029	4.3261	3.7672	1.7696		2.5565	3.7671
H14	2.1794	2.7041	3.4761	2.7618	1.0912	3.5150	3.7575	3.1029	1.7720	3.7672	4.3261	3.7671	2.5565		1.7696
H15	2.1794	2.7041	2.7618	3.4761	1.0912	3.5150	3.1029	3.7575	1.7720	2.5565	3.7671	4.3261	3.7671	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.257
C1	C3	H10	111.101	C1	C3	H11	111.101
C1	C4	H8	109.257	C1	C4	H12	111.101
C1	C4	H13	111.101	C1	C5	H9	109.257
C1	C5	H14	111.101	C1	C5	H15	111.101
C2	C1	C3	108.649	C2	C1	C4	108.649
C2	C1	C5	108.649	C3	C1	C4	110.281
C3	C1	C5	110.281	C4	C1	C5	110.281
H7	C3	H10	108.471	H7	C3	H11	108.471
H8	C4	H12	108.471	H8	C4	H13	108.471
H9	C5	H14	108.471	H9	C5	H15	108.471
H10	C3	H11	108.363	H12	C4	H13	108.363
H14	C5	H15	108.363

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

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	C	0.009
2	C	0.298
3	C	-0.408
4	C	-0.408
5	C	-0.408
6	N	-0.355
7	H	0.133
8	H	0.133
9	H	0.133
10	H	0.146
11	H	0.146
12	H	0.146
13	H	0.146
14	H	0.146
15	H	0.146

	x	y	z
x	7.760	0.000	0.000
y	0.000	7.761	-0.000
z	0.000	-0.000	9.738

<r²>	166.972
(<r²>)^1/2	12.922

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

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

States and conformations

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