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	hartrees
Energy at 0K	-250.643939
Energy at 298.15K	-250.653291
Nuclear repulsion energy	228.589104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	3009	37.73
2	A₁	3066	2934	14.13
3	A₁	2376	2274	12.31
4	A₁	1518	1453	12.82
5	A₁	1427	1366	2.22
6	A₁	1279	1224	13.97
7	A₁	894	855	0.94
8	A₁	700	670	1.11
9	A₁	361	346	0.46
10	A₂	3148	3013	0.00
11	A₂	1474	1411	0.00
12	A₂	966	924	0.00
13	A₂	212	203	0.00
14	E	3151	3016	24.75
14	E	3151	3016	24.76
15	E	3141	3006	3.30
15	E	3141	3006	3.29
16	E	3062	2931	15.87
16	E	3062	2931	15.92
17	E	1499	1435	8.05
17	E	1499	1435	8.06
18	E	1485	1421	0.55
18	E	1485	1421	0.55
19	E	1396	1336	8.09
19	E	1396	1336	8.08
20	E	1241	1188	4.45
20	E	1241	1188	4.45
21	E	1051	1006	0.05
21	E	1051	1006	0.05
22	E	949	908	1.22
22	E	949	908	1.22
23	E	586	561	0.01
23	E	586	561	0.01
24	E	342	328	0.29
24	E	342	328	0.29
25	E	265	253	0.12
25	E	265	253	0.12
26	E	184	176	3.81
26	E	184	176	3.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.276
C2	0.000	0.000	1.188
C3	0.000	1.449	-0.765
C4	1.255	-0.725	-0.765
C5	-1.255	-0.725	-0.765
N6	0.000	0.000	2.337
H7	0.000	1.459	-1.854
H8	1.264	-0.730	-1.854
H9	-1.264	-0.730	-1.854
H10	-0.882	1.980	-0.415
H11	0.882	1.980	-0.415
H12	2.156	-0.227	-0.415
H13	1.274	-1.754	-0.415
H14	-1.274	-1.754	-0.415
H15	-2.156	-0.227	-0.415

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4643	1.5296	1.5296	1.5296	2.6126	2.1490	2.1490	2.1490	2.1720	2.1720	2.1720	2.1720	2.1720	2.1720
C2	1.4643		2.4326	2.4326	2.4326	1.1483	3.3740	3.3740	3.3740	2.6964	2.6964	2.6964	2.6964	2.6964	2.6964
C3	1.5296	2.4326		2.5101	2.5101	3.4239	1.0884	2.7437	2.7437	1.0871	1.0871	2.7527	3.4646	3.4646	2.7527
C4	1.5296	2.4326	2.5101		2.5101	3.4239	2.7437	1.0884	2.7437	3.4646	2.7527	1.0871	1.0871	2.7527	3.4646
C5	1.5296	2.4326	2.5101	2.5101		3.4239	2.7437	2.7437	1.0884	2.7527	3.4646	3.4646	2.7527	1.0871	1.0871
N6	2.6126	1.1483	3.4239	3.4239	3.4239		4.4372	4.4372	4.4372	3.5032	3.5032	3.5032	3.5032	3.5032	3.5032
H7	2.1490	3.3740	1.0884	2.7437	2.7437	4.4372		2.5271	2.5271	1.7657	1.7657	3.0914	3.7434	3.7434	3.0914
H8	2.1490	3.3740	2.7437	1.0884	2.7437	4.4372	2.5271		2.5271	3.7434	3.0914	1.7657	1.7657	3.0914	3.7434
H9	2.1490	3.3740	2.7437	2.7437	1.0884	4.4372	2.5271	2.5271		3.0914	3.7434	3.7434	3.0914	1.7657	1.7657
H10	2.1720	2.6964	1.0871	3.4646	2.7527	3.5032	1.7657	3.7434	3.0914		1.7633	3.7543	4.3113	3.7543	2.5480
H11	2.1720	2.6964	1.0871	2.7527	3.4646	3.5032	1.7657	3.0914	3.7434	1.7633		2.5480	3.7543	4.3113	3.7543
H12	2.1720	2.6964	2.7527	1.0871	3.4646	3.5032	3.0914	1.7657	3.7434	3.7543	2.5480		1.7633	3.7543	4.3113
H13	2.1720	2.6964	3.4646	1.0871	2.7527	3.5032	3.7434	1.7657	3.0914	4.3113	3.7543	1.7633		2.5480	3.7543
H14	2.1720	2.6964	3.4646	2.7527	1.0871	3.5032	3.7434	3.0914	1.7657	3.7543	4.3113	3.7543	2.5480		1.7633
H15	2.1720	2.6964	2.7527	3.4646	1.0871	3.5032	3.0914	3.7434	1.7657	2.5480	3.7543	4.3113	3.7543	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.181
C1	C3	H10	111.083	C1	C3	H11	111.083
C1	C4	H8	109.181	C1	C4	H12	111.083
C1	C4	H13	111.083	C1	C5	H9	109.181
C1	C5	H14	111.083	C1	C5	H15	111.083
C2	C1	C3	108.664	C2	C1	C4	108.664
C2	C1	C5	108.664	C3	C1	C4	110.266
C3	C1	C5	110.266	C4	C1	C5	110.266
H7	C3	H10	108.512	H7	C3	H11	108.512
H8	C4	H12	108.512	H8	C4	H13	108.512
H9	C5	H14	108.512	H9	C5	H15	108.512
H10	C3	H11	108.397	H12	C4	H13	108.397
H14	C5	H15	108.397

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

using model chemistry: B1B95/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	-0.006
2	C	-0.060
3	C	-0.339
4	C	-0.339
5	C	-0.339
6	N	-0.096
7	H	0.124
8	H	0.124
9	H	0.124
10	H	0.135
11	H	0.135
12	H	0.135
13	H	0.135
14	H	0.135
15	H	0.135

	x	y	z
x	8.534	0.000	0.000
y	0.000	8.535	-0.000
z	0.000	-0.000	10.378

<r²>	166.464
(<r²>)^1/2	12.902

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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