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	hartrees
Energy at 0K	-207.432656
Energy at 298.15K	-207.439987
HF Energy	-207.432656
Nuclear repulsion energy	158.088119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3763	3073	0.16
2	A'	3761	3071	0.26
3	A'	3637	2969	0.02
4	A'	3576	2920	0.41
5	A'	2755	2249	9.73
6	A'	1829	1494	2.20
7	A'	1825	1491	3.98
8	A'	1737	1418	0.09
9	A'	1607	1312	18.75
10	A'	1410	1151	3.05
11	A'	1327	1083	6.84
12	A'	1096	895	0.53
13	A'	882	720	2.61
14	A'	624	510	2.18
15	A'	395	322	0.27
16	A'	309	252	1.80
17	A'	236	193	1.18
18	A"	3762	3072	0.01
19	A"	3760	3070	0.03
20	A"	3576	2920	0.50
21	A"	1822	1487	1.33
22	A"	1819	1485	0.02
23	A"	1722	1406	0.20
24	A"	1599	1306	2.21
25	A"	1351	1103	0.95
26	A"	1156	944	0.82
27	A"	1115	910	1.16
28	A"	645	527	0.19
29	A"	233	190	0.16
30	A"	217	177	3.94

Atom	x (Å)	y (Å)	z (Å)
N1	0.149	-2.229	0.000
C2	-0.096	-1.101	0.000
C3	-0.407	0.365	0.000
C4	0.149	1.032	1.283
C5	0.149	1.032	-1.283
H6	-1.496	0.460	0.000
H7	-0.117	2.084	1.291
H8	-0.267	0.561	2.169
H9	1.230	0.947	1.319
H10	-0.117	2.084	-1.291
H11	-0.267	0.561	-2.169
H12	1.230	0.947	-1.319

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1543	2.6528	3.5042	3.5042	3.1525	4.5104	3.5587	3.6052	4.5104	3.5587	3.6052
C2	1.1543		1.4985	2.5011	2.5011	2.0969	3.4372	2.7382	2.7740	3.4372	2.7382	2.7740
C3	2.6528	1.4985		1.5493	1.5493	1.0926	2.1697	2.1825	2.1820	2.1697	2.1825	2.1820
C4	3.5042	2.5011	1.5493		2.5664	2.1625	1.0858	1.0857	1.0857	2.7938	3.5089	2.8197
C5	3.5042	2.5011	1.5493	2.5664		2.1625	2.7938	3.5089	2.8197	1.0858	1.0857	1.0857
H6	3.1525	2.0969	1.0926	2.1625	2.1625		2.4905	2.4949	3.0673	2.4905	2.4949	3.0673
H7	4.5104	3.4372	2.1697	1.0858	2.7938	2.4905		1.7643	1.7640	2.5820	3.7834	3.1504
H8	3.5587	2.7382	2.1825	1.0857	3.5089	2.4949	1.7643		1.7644	3.7834	4.3381	3.8158
H9	3.6052	2.7740	2.1820	1.0857	2.8197	3.0673	1.7640	1.7644		3.1504	3.8158	2.6387
H10	4.5104	3.4372	2.1697	2.7938	1.0858	2.4905	2.5820	3.7834	3.1504		1.7643	1.7640
H11	3.5587	2.7382	2.1825	3.5089	1.0857	2.4949	3.7834	4.3381	3.8158	1.7643		1.7644
H12	3.6052	2.7740	2.1820	2.8197	1.0857	3.0673	3.1504	3.8158	2.6387	1.7640	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.719	C2	C3	C4	110.283
C2	C3	C5	110.283	C2	C3	H6	107.000
C3	C4	H7	109.594	C3	C4	H8	110.608
C3	C4	H9	110.574	C3	C5	H10	109.594
C3	C5	H11	110.608	C3	C5	H12	110.574
C4	C3	C5	111.841	C4	C3	H6	108.642
C5	C3	H6	108.642	H7	C4	H8	108.677
H7	C4	H9	108.648	H8	C4	H9	108.690
H10	C5	H11	108.677	H10	C5	H12	108.648
H11	C5	H12	108.690

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

using model chemistry: HF/STO-3G

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	-0.207
2	C	0.062
3	C	-0.015
4	C	-0.174
5	C	-0.174
6	H	0.083
7	H	0.069
8	H	0.072
9	H	0.071
10	H	0.069
11	H	0.072
12	H	0.071

	x	y	z	Total
	-0.569	3.217	0.000	3.267
CHELPG
AIM
ESP

	x	y	z
x	2.708	-0.281	0.000
y	-0.281	4.473	0.000
z	0.000	0.000	2.922

<r²>	129.401
(<r²>)^1/2	11.375

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

using model chemistry: HF/STO-3G

States and conformations

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