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	hartrees
Energy at 0K	-211.105396
Energy at 298.15K	-211.112509
HF Energy	-211.105396
Nuclear repulsion energy	157.775386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	3059	14.74
2	A'	3069	3052	26.37
3	A'	2982	2965	16.02
4	A'	2962	2945	5.25
5	A'	2268	2255	7.16
6	A'	1434	1426	8.09
7	A'	1421	1412	8.80
8	A'	1351	1343	1.62
9	A'	1286	1279	6.82
10	A'	1147	1141	3.10
11	A'	1078	1072	4.00
12	A'	914	908	1.39
13	A'	763	759	0.40
14	A'	535	531	1.02
15	A'	342	340	0.09
16	A'	278	276	0.51
17	A'	213	211	1.40
18	A"	3076	3058	10.25
19	A"	3067	3049	0.20
20	A"	2981	2963	15.47
21	A"	1410	1402	2.64
22	A"	1406	1398	1.11
23	A"	1330	1322	2.58
24	A"	1262	1255	1.22
25	A"	1101	1095	3.10
26	A"	941	935	0.33
27	A"	900	895	2.17
28	A"	553	549	0.24
29	A"	222	221	0.02
30	A"	180	179	3.23

Atom	x (Å)	y (Å)	z (Å)
N1	0.407	-2.197	0.000
C2	0.026	-1.086	0.000
C3	-0.437	0.312	0.000
C4	0.026	1.034	1.281
C5	0.026	1.034	-1.281
H6	-1.550	0.269	0.000
H7	-0.374	2.068	1.292
H8	-0.328	0.512	2.190
H9	1.132	1.090	1.321
H10	-0.374	2.068	-1.292
H11	-0.328	0.512	-2.190
H12	1.132	1.090	-1.321

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1747	2.6472	3.4967	3.4967	3.1482	4.5242	3.5604	3.6155	4.5242	3.5604	3.6155
C2	1.1747		1.4725	2.4770	2.4770	2.0780	3.4316	2.7342	2.7753	3.4316	2.7342	2.7753
C3	2.6472	1.4725		1.5415	1.5415	1.1133	2.1810	2.2022	2.1939	2.1810	2.2022	2.1939
C4	3.4967	2.4770	1.5415		2.5611	2.1698	1.1082	1.1070	1.1084	2.8012	3.5277	2.8277
C5	3.4967	2.4770	1.5415	2.5611		2.1698	2.8012	3.5277	2.8277	1.1082	1.1070	1.1084
H6	3.1482	2.0780	1.1133	2.1698	2.1698		2.5074	2.5201	3.1001	2.5074	2.5201	3.1001
H7	4.5242	3.4316	2.1810	1.1082	2.8012	2.5074		1.7970	1.7963	2.5844	3.8145	3.1710
H8	3.5604	2.7342	2.2022	1.1070	3.5277	2.5201	1.7970		1.7942	3.8145	4.3807	3.8464
H9	3.6155	2.7753	2.1939	1.1084	2.8277	3.1001	1.7963	1.7942		3.1710	3.8464	2.6424
H10	4.5242	3.4316	2.1810	2.8012	1.1082	2.5074	2.5844	3.8145	3.1710		1.7970	1.7963
H11	3.5604	2.7342	2.2022	3.5277	1.1070	2.5201	3.8145	4.3807	3.8464	1.7970		1.7942
H12	3.6155	2.7753	2.1939	2.8277	1.1084	3.1001	3.1710	3.8464	2.6424	1.7963	1.7942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.368	C2	C3	C4	110.515
C2	C3	C5	110.515	C2	C3	H6	106.120
C3	C4	H7	109.716	C3	C4	H8	111.453
C3	C4	H9	110.711	C3	C5	H10	109.716
C3	C5	H11	111.453	C3	C5	H12	110.711
C4	C3	C5	112.343	C4	C3	H6	108.557
C5	C3	H6	108.557	H7	C4	H8	108.432
H7	C4	H9	108.269	H8	C4	H9	108.170
H10	C5	H11	108.432	H10	C5	H12	108.269
H11	C5	H12	108.170

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)

using model chemistry: PBEPBE/cc-pVDZ

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	N	-0.121
2	C	-0.033
3	C	-0.160
4	C	-0.010
5	C	-0.010
6	H	0.059
7	H	0.038
8	H	0.050
9	H	0.050
10	H	0.038
11	H	0.050
12	H	0.050

	x	y	z	Total
	-1.071	3.614	0.000	3.769
CHELPG
AIM
ESP

	x	y	z
x	5.974	-0.612	0.000
y	-0.612	8.637	0.000
z	0.000	0.000	6.787

<r²>	130.272
(<r²>)^1/2	11.414

All results from a given calculation for CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)