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	hartrees
Energy at 0K	-211.374482
Energy at 298.15K	-211.381726
HF Energy	-211.374482
Nuclear repulsion energy	159.499588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3012	18.36
2	A'	3126	3006	29.77
3	A'	3049	2932	15.77
4	A'	3038	2922	2.42
5	A'	2356	2265	11.35
6	A'	1505	1447	10.07
7	A'	1494	1437	9.43
8	A'	1418	1363	3.17
9	A'	1346	1294	5.48
10	A'	1193	1147	3.19
11	A'	1124	1081	4.46
12	A'	933	898	1.00
13	A'	775	745	0.47
14	A'	554	532	1.24
15	A'	348	335	0.21
16	A'	280	269	1.02
17	A'	217	209	1.90
18	A"	3131	3010	11.48
19	A"	3122	3002	0.27
20	A"	3047	2930	15.01
21	A"	1483	1426	3.15
22	A"	1481	1424	1.19
23	A"	1396	1343	4.67
24	A"	1318	1267	0.29
25	A"	1131	1088	2.73
26	A"	973	936	0.18
27	A"	936	900	2.19
28	A"	578	556	0.00
29	A"	222	214	0.02
30	A"	187	180	4.50

Atom	x (Å)	y (Å)	z (Å)
N1	0.398	-2.170	0.000
C2	0.027	-1.081	0.000
C3	-0.433	0.308	0.000
C4	0.027	1.025	1.273
C5	0.027	1.025	-1.273
H6	-1.527	0.265	0.000
H7	-0.367	2.042	1.283
H8	-0.322	0.510	2.167
H9	1.116	1.078	1.313
H10	-0.367	2.042	-1.283
H11	-0.322	0.510	-2.167
H12	1.116	1.078	-1.313

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1513	2.6140	3.4596	3.4596	3.1047	4.4699	3.5216	3.5767	4.4699	3.5216	3.5767
C2	1.1513		1.4627	2.4604	2.4604	2.0559	3.3993	2.7110	2.7513	3.3993	2.7110	2.7513
C3	2.6140	1.4627		1.5318	1.5318	1.0949	2.1588	2.1795	2.1718	2.1588	2.1795	2.1718
C4	3.4596	2.4604	1.5318		2.5453	2.1480	1.0909	1.0897	1.0907	2.7791	3.4957	2.8058
C5	3.4596	2.4604	1.5318	2.5453		2.1480	2.7791	3.4957	2.8058	1.0909	1.0897	1.0907
H6	3.1047	2.0559	1.0949	2.1480	2.1480		2.4806	2.4918	3.0613	2.4806	2.4918	3.0613
H7	4.4699	3.3993	2.1588	1.0909	2.7791	2.4806		1.7694	1.7687	2.5667	3.7757	3.1412
H8	3.5216	2.7110	2.1795	1.0897	3.4957	2.4918	1.7694		1.7667	3.7757	4.3344	3.8081
H9	3.5767	2.7513	2.1718	1.0907	2.8058	3.0613	1.7687	1.7667		3.1412	3.8081	2.6256
H10	4.4699	3.3993	2.1588	2.7791	1.0909	2.4806	2.5667	3.7757	3.1412		1.7694	1.7687
H11	3.5216	2.7110	2.1795	3.4957	1.0897	2.4918	3.7757	4.3344	3.8081	1.7694		1.7667
H12	3.5767	2.7513	2.1718	2.8058	1.0907	3.0613	3.1412	3.8081	2.6256	1.7687	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.544	C2	C3	C4	110.483
C2	C3	C5	110.483	C2	C3	H6	106.107
C3	C4	H7	109.653	C3	C4	H8	111.364
C3	C4	H9	110.699	C3	C5	H10	109.653
C3	C5	H11	111.364	C3	C5	H12	110.699
C4	C3	C5	112.371	C4	C3	H6	108.582
C5	C3	H6	108.582	H7	C4	H8	108.467
H7	C4	H9	108.334	H8	C4	H9	108.240
H10	C5	H11	108.467	H10	C5	H12	108.334
H11	C5	H12	108.240

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

using model chemistry: B3PW91/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	N	-0.089
2	C	-0.066
3	C	-0.070
4	C	-0.251
5	C	-0.251
6	H	0.120
7	H	0.094
8	H	0.107
9	H	0.102
10	H	0.094
11	H	0.107
12	H	0.102

	x	y	z	Total
	-1.160	3.924	0.000	4.092
CHELPG
AIM
ESP

	x	y	z
x	6.337	-0.552	0.000
y	-0.552	8.917	0.000
z	0.000	0.000	7.177

<r²>	128.282
(<r²>)^1/2	11.326

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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