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	hartrees
Energy at 0K	-211.383107
Energy at 298.15K	-211.390342
HF Energy	-211.383107
Nuclear repulsion energy	158.504003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3017	23.94
2	A'	3136	3011	39.04
3	A'	3063	2941	17.14
4	A'	3044	2923	6.11
5	A'	2362	2268	7.64
6	A'	1539	1478	8.68
7	A'	1530	1469	7.37
8	A'	1450	1393	1.77
9	A'	1368	1314	7.09
10	A'	1205	1157	3.01
11	A'	1140	1095	5.09
12	A'	932	895	0.65
13	A'	774	743	0.72
14	A'	554	532	1.34
15	A'	353	339	0.22
16	A'	286	275	0.99
17	A'	222	213	2.17
18	A"	3140	3016	14.95
19	A"	3131	3007	0.63
20	A"	3060	2938	16.73
21	A"	1519	1459	3.01
22	A"	1517	1457	0.63
23	A"	1429	1372	2.25
24	A"	1340	1286	0.84
25	A"	1135	1090	2.19
26	A"	979	940	0.10
27	A"	950	913	2.02
28	A"	572	550	0.02
29	A"	229	220	0.01
30	A"	188	181	4.62

Atom	x (Å)	y (Å)	z (Å)
N1	0.403	-2.187	0.000
C2	0.027	-1.088	0.000
C3	-0.438	0.310	0.000
C4	0.027	1.032	1.280
C5	0.027	1.032	-1.280
H6	-1.536	0.274	0.000
H7	-0.368	2.054	1.289
H8	-0.324	0.516	2.178
H9	1.120	1.085	1.320
H10	-0.368	2.054	-1.289
H11	-0.324	0.516	-2.178
H12	1.120	1.085	-1.320

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1611	2.6342	3.4841	3.4841	3.1325	4.4984	3.5466	3.6001	4.4984	3.5466	3.6001
C2	1.1611		1.4731	2.4763	2.4763	2.0732	3.4187	2.7278	2.7673	3.4187	2.7278	2.7673
C3	2.6342	1.4731		1.5414	1.5414	1.0987	2.1698	2.1907	2.1843	2.1698	2.1907	2.1843
C4	3.4841	2.4763	1.5414		2.5592	2.1580	1.0952	1.0941	1.0950	2.7925	3.5135	2.8203
C5	3.4841	2.4763	1.5414	2.5592		2.1580	2.7925	3.5135	2.8203	1.0952	1.0941	1.0950
H6	3.1325	2.0732	1.0987	2.1580	2.1580		2.4891	2.5042	3.0751	2.4891	2.5042	3.0751
H7	4.4984	3.4187	2.1698	1.0952	2.7925	2.4891		1.7763	1.7756	2.5784	3.7930	3.1557
H8	3.5466	2.7278	2.1907	1.0941	3.5135	2.5042	1.7763		1.7740	3.7930	4.3560	3.8269
H9	3.6001	2.7673	2.1843	1.0950	2.8203	3.0751	1.7756	1.7740		3.1557	3.8269	2.6396
H10	4.4984	3.4187	2.1698	2.7925	1.0952	2.4891	2.5784	3.7930	3.1557		1.7763	1.7756
H11	3.5466	2.7278	2.1907	3.5135	1.0941	2.5042	3.7930	4.3560	3.8269	1.7763		1.7740
H12	3.6001	2.7673	2.1843	2.8203	1.0950	3.0751	3.1557	3.8269	2.6396	1.7756	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.555	C2	C3	C4	110.445
C2	C3	C5	110.445	C2	C3	H6	106.535
C3	C4	H7	109.604	C3	C4	H8	111.326
C3	C4	H9	110.760	C3	C5	H10	109.604
C3	C5	H11	111.326	C3	C5	H12	110.760
C4	C3	C5	112.233	C4	C3	H6	108.489
C5	C3	H6	108.489	H7	C4	H8	108.461
H7	C4	H9	108.336	H8	C4	H9	108.271
H10	C5	H11	108.461	H10	C5	H12	108.336
H11	C5	H12	108.271

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

using model chemistry: B3LYP/6-31G*

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	-0.472
2	C	0.347
3	C	-0.163
4	C	-0.441
5	C	-0.441
6	H	0.183
7	H	0.157
8	H	0.169
9	H	0.167
10	H	0.157
11	H	0.169
12	H	0.167

	x	y	z	Total
	-1.117	3.782	0.000	3.943
CHELPG
AIM
ESP

	x	y	z
x	5.521	-0.652	0.000
y	-0.652	8.078	0.000
z	0.000	0.000	6.071

<r²>	129.513
(<r²>)^1/2	11.380

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

using model chemistry: B3LYP/6-31G*

States and conformations

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