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	hartrees
Energy at 0K	-157.136154
Energy at 298.15K	-157.143999
HF Energy	-157.136154
Nuclear repulsion energy	116.403602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3173	24.43
2	A	3082	3082	5.80
3	A	3071	3071	45.90
4	A	3061	3061	39.13
5	A	3053	3053	37.97
6	A	3012	3012	10.19
7	A	2976	2976	40.11
8	A	2958	2958	33.12
9	A	1664	1664	15.20
10	A	1453	1453	4.85
11	A	1444	1444	5.30
12	A	1431	1431	3.67
13	A	1413	1413	0.96
14	A	1358	1358	1.41
15	A	1301	1301	1.71
16	A	1283	1283	2.25
17	A	1252	1252	0.20
18	A	1167	1167	0.37
19	A	1060	1060	3.61
20	A	1008	1008	2.21
21	A	988	988	14.61
22	A	961	961	1.78
23	A	910	910	40.68
24	A	844	844	2.33
25	A	776	776	2.66
26	A	635	635	10.58
27	A	426	426	0.80
28	A	311	311	0.65
29	A	222	222	0.04
30	A	95	95	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.725	-0.254	-0.299
C2	0.544	0.528	0.308
C3	-0.720	-0.288	0.352
C4	-1.864	0.014	-0.284
H5	-0.671	-1.213	0.945
H6	1.507	-0.542	-1.340
H7	2.646	0.353	-0.293
H8	1.924	-1.177	0.272
H9	0.813	0.837	1.336
H10	0.368	1.452	-0.269
H11	-1.957	0.922	-0.891
H12	-2.745	-0.632	-0.220

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5408	2.5308	3.5994	2.8658	1.1023	1.1024	1.1033	2.1669	2.1803	3.9110	4.4873
C2	1.5408		1.5052	2.5328	2.2170	2.1881	2.1922	2.1929	1.1069	1.1039	2.8021	3.5276
C3	2.5308	1.5052		1.3434	1.0999	2.8085	3.4861	2.7900	2.1412	2.1440	2.1309	2.1324
C4	3.5994	2.5328	1.3434		2.1066	3.5761	4.5222	4.0090	3.2359	2.6553	1.0963	1.0943
H5	2.8658	2.2170	1.0999	2.1066		3.2276	3.8714	2.6810	2.5616	3.1077	3.0957	2.4483
H6	1.1023	2.1881	2.8085	3.5761	3.2276		1.7875	1.7821	3.0896	2.5341	3.7878	4.3983
H7	1.1024	2.1922	3.4861	4.5222	3.8714	1.7875		1.7837	2.4987	2.5288	4.6762	5.4804
H8	1.1033	2.1929	2.7900	4.0090	2.6810	1.7821	1.7837		2.5338	3.1022	4.5628	4.7261
H9	2.1669	1.1069	2.1412	3.2359	2.5616	3.0896	2.4987	2.5338		1.7757	3.5558	4.1522
H10	2.1803	1.1039	2.1440	2.6553	3.1077	2.5341	2.5288	3.1022	1.7757		2.4647	3.7465
H11	3.9110	2.8021	2.1309	1.0963	3.0957	3.7878	4.6762	4.5628	3.5558	2.4647		1.8670
H12	4.4873	3.5276	2.1324	1.0943	2.4483	4.3983	5.4804	4.7261	4.1522	3.7465	1.8670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.368	C1	C2	H9	108.745
C1	C2	H10	109.962	C2	C1	H6	110.662
C2	C1	H7	110.984	C2	C1	H8	110.981
C2	C3	C4	125.431	C2	C3	H5	115.768
C3	C2	H9	109.167	C3	C2	H10	109.566
C3	C4	H11	121.381	C3	C4	H12	121.696
C4	C3	H5	118.788	H6	C1	H7	108.344
H6	C1	H8	107.807	H7	C1	H8	107.941
H9	C2	H10	106.874	H11	C4	H12	116.922

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

using model chemistry: B97D3/aug-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	C	0.519
2	C	0.601
3	C	1.259
4	C	0.456
5	H	-0.658
6	H	-0.191
7	H	-0.233
8	H	-0.186
9	H	-0.234
10	H	-0.332
11	H	-0.525
12	H	-0.477

	x	y	z	Total
	0.423	0.069	0.099	0.440
CHELPG
AIM
ESP

	x	y	z
x	10.335	-0.140	0.636
y	-0.140	7.307	-0.208
z	0.636	-0.208	7.180

<r²>	103.943
(<r²>)^1/2	10.195

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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