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	hartrees
Energy at 0K	-156.863332
Energy at 298.15K	-156.871337
HF Energy	-156.159626
Nuclear repulsion energy	117.425799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3289	3071	17.48
2	A	3202	2990	3.52
3	A	3191	2979	26.34
4	A	3169	2959	36.38
5	A	3164	2954	37.53
6	A	3128	2921	7.68
7	A	3086	2881	25.99
8	A	3083	2878	27.62
9	A	1745	1629	7.10
10	A	1532	1431	4.00
11	A	1529	1428	7.29
12	A	1511	1411	2.90
13	A	1491	1392	1.48
14	A	1450	1354	2.14
15	A	1386	1294	2.53
16	A	1345	1255	1.25
17	A	1318	1231	0.24
18	A	1227	1146	0.28
19	A	1121	1047	4.45
20	A	1058	988	1.63
21	A	1021	953	18.29
22	A	1008	941	1.33
23	A	885	826	39.57
24	A	879	821	3.13
25	A	809	755	2.16
26	A	650	607	8.84
27	A	440	411	0.59
28	A	319	298	0.53
29	A	239	223	0.05
30	A	113	105	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.719	-0.241	-0.294
C2	0.536	0.519	0.311
C3	-0.717	-0.308	0.335
C4	-1.850	0.024	-0.276
H5	-0.662	-1.243	0.882
H6	1.499	-0.536	-1.319
H7	2.617	0.375	-0.301
H8	1.934	-1.146	0.276
H9	0.788	0.821	1.331
H10	0.353	1.432	-0.257
H11	-1.941	0.948	-0.832
H12	-2.722	-0.612	-0.238

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5304	2.5162	3.5788	2.8380	1.0897	1.0895	1.0903	2.1531	2.1600	3.8855	4.4567
C2	1.5304		1.5009	2.5066	2.2059	2.1673	2.1738	2.1737	1.0928	1.0911	2.7615	3.4922
C3	2.5162	1.5009		1.3293	1.0854	2.7738	3.4618	2.7805	2.1282	2.1259	2.1060	2.1074
C4	3.5788	2.5066	1.3293		2.0875	3.5518	4.4810	3.9988	3.1895	2.6143	1.0821	1.0801
H5	2.8380	2.2059	1.0854	2.0875		3.1641	3.8433	2.6673	2.5624	3.0795	3.0616	2.4278
H6	1.0897	2.1673	2.7738	3.5518	3.1641		1.7662	1.7623	3.0613	2.5124	3.7774	4.3575
H7	1.0895	2.1738	3.4618	4.4810	3.8433	1.7662		1.7644	2.4918	2.4988	4.6243	5.4300
H8	1.0903	2.1737	2.7805	3.9988	2.6673	1.7623	1.7644		2.5093	3.0702	4.5413	4.7143
H9	2.1531	1.0928	2.1282	3.1895	2.5624	3.0613	2.4918	2.5093		1.7561	3.4836	4.1025
H10	2.1600	1.0911	2.1259	2.6143	3.0795	2.5124	2.4988	3.0702	1.7561		2.4135	3.6923
H11	3.8855	2.7615	2.1060	1.0821	3.0616	3.7774	4.6243	4.5413	3.4836	2.4135		1.8432
H12	4.4567	3.4922	2.1074	1.0801	2.4278	4.3575	5.4300	4.7143	4.1025	3.6923	1.8432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.204	C1	C2	H9	109.188
C1	C2	H10	109.826	C2	C1	H6	110.494
C2	C1	H7	111.024	C2	C1	H8	110.958
C2	C3	C4	124.557	C2	C3	H5	116.130
C3	C2	H9	109.260	C3	C2	H10	109.181
C3	C4	H11	121.358	C3	C4	H12	121.674
C4	C3	H5	119.306	H6	C1	H7	108.295
H6	C1	H8	107.876	H7	C1	H8	108.080
H9	C2	H10	107.044	H11	C4	H12	116.967

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: MP3=FULL/TZVP

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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All results from a given calculation for CH2CHCH2CH3 (1-Butene)

using model chemistry: MP3=FULL/TZVP

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)